lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C#N)c3)C1)C2
InChIKey: SWJCVUKNPUOCJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 347.42, ALogP 2.33, HBA 5, HBD 0, PSA 73.12, QED 0.85
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccc(N3CCNCC3)cc2)cn1
InChIKey: XQTQDOHPJHEUPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 682.72, ALogP 6.03, HBA 11, HBD 2, PSA 132.34, QED 0.2
Compound (SMILES): Cc1ccc(CN)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: DXBREQYPXPKCLM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to human NSD3 PWWP1 domain (263 to 398 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 348.41, ALogP 2.85, HBA 5, HBD 2, PSA 82.17, QED 0.76
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cnccn4)cc3)cc2)n1
InChIKey: RPWBBFZMGAXNEI-UQBPGWFLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 19670 nM (pChEMBL 4.710000038146973)
Descriptors: MW 523.6, ALogP 5.34, HBA 8, HBD 2, PSA 122.23, QED 0.32
Compound (SMILES): CC(C)(C)c1ccccc1C1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: DCLQZEPCBHEEFG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 828.99, ALogP 9.53, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: LBXOSEFDIDSNPW-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 519.61, ALogP 4.74, HBA 6, HBD 0, PSA 80.56, QED 0.33
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: WIYTYGLDKRTSHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 467.57, ALogP 4.37, HBA 8, HBD 1, PSA 90.62, QED 0.61
Compound (SMILES): C#C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FLHXMLUIEURZLV-QHAWAJNXSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of IRAP (unknown origin) using L-AMC as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.47, ALogP 1.64, HBA 4, HBD 4, PSA 135.51, QED 0.31
Compound (SMILES): Cc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
InChIKey: XEEBPOCCHASXNC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 437.48, ALogP 3.15, HBA 9, HBD 2, PSA 124.74, QED 0.5
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): NC1=N[C@]2(CCc3cccc(Cl)c3C2)OC1
InChIKey: XGXYGEYUGTVZAR-GFCCVEGCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human alpha2C-adrenoceptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 236.7, ALogP 1.91, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)ccc1OCCc1ccccc1
InChIKey: MPMTVHZSHPLTGP-KQWNVCNZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by luciferase reporter gene assay
Measurement: EC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 509.61, ALogP 4.05, HBA 7, HBD 2, PSA 120.08, QED 0.44
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3cccnc3)C1)C2
InChIKey: RJQGPVBHMYZOSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 322.41, ALogP 2.46, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(NC(=O)c3cccc(C)n3)cc2)CC1.[I-]
InChIKey: VXDRYIBNGAHNKS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Partial agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 353.49, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CC(C)N1CCCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: QMKLOIDZBNHGIV-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin) using p-Glu-Pro-Arg-pNA.HCl as chromogenic substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.57, ALogP 3.68, HBA 8, HBD 1, PSA 93.17, QED 0.5
Compound (SMILES): COc1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(OC)cc4)cc4ccccc4c2-3)cc1
InChIKey: WZAHTRYNNHMVQN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Binding affinity at human GPR84 expressed in HEK293 cells assessed as dissociation constant measured upto 60 mins
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 560.54, ALogP 8.88, HBA 5, HBD 1, PSA 74.22, QED 0.22
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FSQGWBXWGNWEAV-CMDGGOBGSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbetaR1 expressed in HEK293 cells co-expressing SBE assessed as reduction in TGFbeta/activin A-induced SMAD phosphorylation preincubated for 4 to 5 hrs followed by TGFbeta/activin A stimulation and measured after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 385.43, ALogP 2.41, HBA 7, HBD 1, PSA 103.99, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(CCN(CCO)CCO)c1=O
InChIKey: MUWZDMJNUSMSPQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 528.55, ALogP 0.38, HBA 13, HBD 4, PSA 177.67, QED 0.21
Compound (SMILES): CCC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: FKCATCQHVCOBCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAM JH2 and JAK2 JH1 Domain Binding Assay: Similar to the method for TYK2 JH2 binding described above, JAK1 JH2 and JAK2 JH1 domain binding assay was performed using DiscoverX's KINOMEscan™, but with change of kinase domain. These assays were performed to compare the binding selectivity of test compounds to JAK1 JH2 and JAK2 JH1 domain.
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 420.47, ALogP 3.57, HBA 8, HBD 2, PSA 111.03, QED 0.54
Compound (SMILES): CCC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: ZRKHCJOUTWUZAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAM JH2 and JAK2 JH1 Domain Binding Assay: Similar to the method for TYK2 JH2 binding described above, JAK1 JH2 and JAK2 JH1 domain binding assay was performed using DiscoverX's KINOMEscan™, but with change of kinase domain. These assays were performed to compare the binding selectivity of test compounds to JAK1 JH2 and JAK2 JH1 domain.
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.46, ALogP 2.97, HBA 9, HBD 2, PSA 123.92, QED 0.53
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: NYNLBQOPCMVARX-FGVWYHQHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.93, ALogP 3.61, HBA 5, HBD 1, PSA 92.83, QED 0.76
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)OCC3CCN(Cc4ccccc4)CC3)CCc3ccccc32)s1
InChIKey: JUIQZJMQCJTPAL-VBIMAARKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 777.99, ALogP 5.52, HBA 10, HBD 6, PSA 156.02, QED 0.05
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: MIQCVLJKJIPCSE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragments 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET-based analysis
Measurement: IC50 = 1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 427.42, ALogP 3.52, HBA 7, HBD 1, PSA 120.02, QED 0.37
Compound (SMILES): Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@@H]3C4O)c2[nH]1
InChIKey: XRILCFTWUCUKJR-WGKJRFPRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING AQ variant expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production
Measurement: EC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CC(=O)Nc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: TWBJKVMWEQKJFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 655.65, ALogP 6.58, HBA 10, HBD 2, PSA 146.17, QED 0.19
Compound (SMILES): C[C@H](c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: DRNLTPZVKYHLED-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.59, ALogP 4.05, HBA 10, HBD 2, PSA 137.63, QED 0.35
Compound (SMILES): CCc1cccc(C)c1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: KZJCDIGLRGBNJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from recombinant human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 416.57, ALogP 5.5, HBA 3, HBD 0, PSA 36.69, QED 0.51
Compound (SMILES): O=C(c1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CCC(C(=O)O[C@@H]2CN3CCC2CC3)(c2ccccc2)CC1
InChIKey: CXLIQVUREFRFQX-IOLBBIBUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of histamine induced smooth muscle contraction
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 756.9, ALogP 5.45, HBA 9, HBD 4, PSA 144.43, QED 0.12
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human HT-29 cells assessed as inhibition of S6 ribosomal protein phosphorylation at Ser 235/236 residue incubated for 2 hrs
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: FPXNOAHSCRHTEK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of recombinant human DPP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 699.89, ALogP 2.51, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4C(F)(F)F)c3n1)CN(C)CC2
InChIKey: LQUUWQNDKXYUCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 510.52, ALogP 4.18, HBA 8, HBD 2, PSA 98.3, QED 0.42
Compound (SMILES): N[C@H]1C[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-ZPMKUQPVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as dissociation constant measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: Kd = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1N1CCOCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: HCQMQXKMJGQRCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.56, ALogP 2.68, HBA 11, HBD 2, PSA 137.21, QED 0.43
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)O[C@H]3CN4CCC3CC4)CCc3ccccc32)cc1
InChIKey: OQDFIXOAMVDMRY-APMKENDMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of histamine induced smooth muscle contraction
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 693.85, ALogP 3.64, HBA 9, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): Fc1cc(Br)c2c(c1)C(c1c[nH]cn1)=CCO2
InChIKey: HHFAPDDATYDLOL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at alpha1A-adrenoceptor (unknown origin) expressed in HEK293T cells assessed as fluorescence intensity measured after 30 mins by IP-one homogeneous time-resolved fluorescence assay
Measurement: EC50 = 48.38 nM (pChEMBL 7.320000171661377)
Descriptors: MW 295.11, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.88
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1N)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: DEJFXIGAUIHDSN-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.47, ALogP 2.42, HBA 10, HBD 3, PSA 150.76, QED 0.44
Compound (SMILES): COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1OC
InChIKey: AISJJTKRGVBWLB-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 expressed in PathHunter CHO-K1 cells assessed as activation by measuring beta-arrestin2 recruitment
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.96, ALogP 2.81, HBA 9, HBD 1, PSA 92.31, QED 0.41
Compound (SMILES): N.N.O=[P@]1(S)OC[C@H]2O[C@@H]3[C@H](F)[C@@H]2O[P@](=O)(S)OC[C@H]2O[C@H]([C@H](F)[C@@H]2O1)n1cnc2c(ncnc21)NC/C=C/CNc1ncnc2c1ncn23
InChIKey: HGYDKGHNNZBHIY-VOVGHYLJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING AQ variant expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 746.61, ALogP 3.42, HBA 18, HBD 4, PSA 200.78, QED 0.12
Compound (SMILES): N#Cc1cccc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c1
InChIKey: LEZLPUSBDAMTMG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragments 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET-based analysis
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.43, ALogP 3.48, HBA 6, HBD 1, PSA 100.67, QED 0.55
Compound (SMILES): CN(C)Cc1ccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)cc1
InChIKey: PWNYLFPOEAFAPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 655.69, ALogP 6.69, HBA 10, HBD 1, PSA 120.31, QED 0.18
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JEUYMDDQIUARMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.55, ALogP 4.51, HBA 9, HBD 2, PSA 124.74, QED 0.37
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1
InChIKey: MADYFWLZXYMNQZ-XNTDXEJSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.46, ALogP 2.23, HBA 6, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)NCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1CN2CCC1CC2
InChIKey: AOWQUSXFAHEKKS-IIGFPRLYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of histamine induced smooth muscle contraction
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 759.9, ALogP 5.56, HBA 9, HBD 6, PSA 165.25, QED 0.07
Compound (SMILES): CC#Cc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
InChIKey: XNJATRNNTCTAEP-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.5, ALogP 3.21, HBA 9, HBD 2, PSA 124.74, QED 0.45
Compound (SMILES): Cc1c2ccc(Nc3ccnc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: GVEYCTQROBIZHZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 516.61, ALogP 4.94, HBA 9, HBD 5, PSA 146.09, QED 0.1
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: XWPIESWYFSAYJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human AChE using acetylthiocholine iodide as substrate assessed as inhibition constant at 0.03 to 0.3 uM by Dixon plot analysis
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.45, ALogP 2.97, HBA 6, HBD 0, PSA 50.72, QED 0.69
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)COc4cccnc4)cc3)cc2)n1
InChIKey: KRQSJWTXUQGYKQ-KDYSTLNUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 33.15 nM (pChEMBL 7.480000019073486)
Descriptors: MW 552.64, ALogP 5.71, HBA 8, HBD 2, PSA 118.57, QED 0.26
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: XRAIFDBVCRNCMI-XLOOZMJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 18.42 nM (pChEMBL 7.739999771118164)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1C1=CCCNC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: GDMBFJMNSFRWBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.57, ALogP 3.22, HBA 10, HBD 3, PSA 136.77, QED 0.39
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)N(C)C2=O)cc1
InChIKey: PWSHEANFGGGKBV-YYUDZJCFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.49, ALogP 2.58, HBA 6, HBD 1, PSA 102.06, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CCCN1CCN(C(=O)C=C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: LZCIRZCCABFYLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6xHis-tagged human FGFR4 (445 to 753 residues) transfected in Escherichia coli Rossetta cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 695.61, ALogP 5.34, HBA 9, HBD 2, PSA 132.47, QED 0.24
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cnccn4)cc3)cc2)n1
InChIKey: RPWBBFZMGAXNEI-UQBPGWFLSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 241.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 523.6, ALogP 5.34, HBA 8, HBD 2, PSA 122.23, QED 0.32
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: LBXOSEFDIDSNPW-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.61, ALogP 4.74, HBA 6, HBD 0, PSA 80.56, QED 0.33
Compound (SMILES): Cc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
InChIKey: XEEBPOCCHASXNC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.48, ALogP 3.15, HBA 9, HBD 2, PSA 124.74, QED 0.5
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): NC1=N[C@]2(CCc3cccc(Cl)c3C2)OC1
InChIKey: XGXYGEYUGTVZAR-GFCCVEGCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A-adrenoceptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 236.7, ALogP 1.91, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3cccnc3)C1)C2
InChIKey: RJQGPVBHMYZOSM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 322.41, ALogP 2.46, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): CC(C)N1CCCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: QMKLOIDZBNHGIV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXa (unknown origin) using Z-D-Arg-Gly-Arg-pNA.2HCl as chromogenic substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.57, ALogP 3.68, HBA 8, HBD 1, PSA 93.17, QED 0.5
Compound (SMILES): COc1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(OC)cc4)cc4ccccc4c2-3)cc1
InChIKey: WZAHTRYNNHMVQN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Binding affinity at human GPR84 expressed in HEK293 cells assessed as dissociation constant measured upto 60 mins
Measurement: Kd = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 560.54, ALogP 8.88, HBA 5, HBD 1, PSA 74.22, QED 0.22
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FSQGWBXWGNWEAV-CMDGGOBGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH regeneration system addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.43, ALogP 2.41, HBA 7, HBD 1, PSA 103.99, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(CCN(CCO)CCO)c1=O
InChIKey: MUWZDMJNUSMSPQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.55, ALogP 0.38, HBA 13, HBD 4, PSA 177.67, QED 0.21
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: NYNLBQOPCMVARX-FGVWYHQHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.93, ALogP 3.61, HBA 5, HBD 1, PSA 92.83, QED 0.76
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)OCC3CCN(Cc4ccccc4)CC3)CCc3ccccc32)s1
InChIKey: JUIQZJMQCJTPAL-VBIMAARKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced smooth muscle contraction in presence of propranolol
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 777.99, ALogP 5.52, HBA 10, HBD 6, PSA 156.02, QED 0.05
Compound (SMILES): Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@@H]3C4O)c2[nH]1
InChIKey: XRILCFTWUCUKJR-WGKJRFPRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING REF variant expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production
Measurement: EC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CCc1cccc(C)c1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: KZJCDIGLRGBNJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from recombinant human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.57, ALogP 5.5, HBA 3, HBD 0, PSA 36.69, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by caliper assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: FPXNOAHSCRHTEK-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 699.89, ALogP 2.51, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4C(F)(F)F)c3n1)CN(C)CC2
InChIKey: LQUUWQNDKXYUCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC cells assessed as inhibition of SLP76 phosphorylation pretreated for 1 hr followed by anti-CD3/CD28 addition and measured after 1 hr by Western blot analysis
Measurement: IC50 = 131.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 510.52, ALogP 4.18, HBA 8, HBD 2, PSA 98.3, QED 0.42
Compound (SMILES): N[C@H]1C[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-ZPMKUQPVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66
Compound (SMILES): N.N.O=[P@]1(S)OC[C@H]2O[C@@H]3[C@H](F)[C@@H]2O[P@](=O)(S)OC[C@H]2O[C@H]([C@H](F)[C@@H]2O1)n1cnc2c(ncnc21)NC/C=C/CNc1ncnc2c1ncn23
InChIKey: HGYDKGHNNZBHIY-VOVGHYLJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING REF variant expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 746.61, ALogP 3.42, HBA 18, HBD 4, PSA 200.78, QED 0.12
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1
InChIKey: MADYFWLZXYMNQZ-XNTDXEJSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 389.46, ALogP 2.23, HBA 6, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): Cc1c2ccc(Nc3ccnc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: GVEYCTQROBIZHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.61, ALogP 4.94, HBA 9, HBD 5, PSA 146.09, QED 0.1
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: XRAIFDBVCRNCMI-XLOOZMJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human PBMCs assessed as reduction in IFNalpha induced STAT1 phosphorylation preincubated for 30 mins followed by IFNalpha addition and measured after 30 mins by FACS cytometer analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)N(C)C2=O)cc1
InChIKey: PWSHEANFGGGKBV-YYUDZJCFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 403.49, ALogP 2.58, HBA 6, HBD 1, PSA 102.06, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CCCN1CCN(C(=O)C=C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: LZCIRZCCABFYLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 C552A mutant (unknown origin)
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 695.61, ALogP 5.34, HBA 9, HBD 2, PSA 132.47, QED 0.24
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: LBXOSEFDIDSNPW-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.61, ALogP 4.74, HBA 6, HBD 0, PSA 80.56, QED 0.33
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): NC1=N[C@]2(CCc3cccc(Cl)c3C2)OC1
InChIKey: XGXYGEYUGTVZAR-GFCCVEGCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human alpha1B-adrenoceptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 236.7, ALogP 1.91, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): CC(C)N1CCCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: QMKLOIDZBNHGIV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using PyroGlu-Phe-Lys-pNA.HCl as chromogenic substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.57, ALogP 3.68, HBA 8, HBD 1, PSA 93.17, QED 0.5
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FSQGWBXWGNWEAV-CMDGGOBGSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 10 mins followed by NADPH regeneration system addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.43, ALogP 2.41, HBA 7, HBD 1, PSA 103.99, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): CCC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: ZRKHCJOUTWUZAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAM JH2 and JAK2 JH1 Domain Binding Assay: Similar to the method for TYK2 JH2 binding described above, JAK1 JH2 and JAK2 JH1 domain binding assay was performed using DiscoverX's KINOMEscan™, but with change of kinase domain. These assays were performed to compare the binding selectivity of test compounds to JAK1 JH2 and JAK2 JH1 domain.
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 421.46, ALogP 2.97, HBA 9, HBD 2, PSA 123.92, QED 0.53
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alpha5beta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)OCC3CCN(Cc4ccccc4)CC3)CCc3ccccc32)s1
InChIKey: JUIQZJMQCJTPAL-VBIMAARKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced smooth muscle contraction in presence of propranolol
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 777.99, ALogP 5.52, HBA 10, HBD 6, PSA 156.02, QED 0.05
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: FPXNOAHSCRHTEK-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 699.89, ALogP 2.51, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4C(F)(F)F)c3n1)CN(C)CC2
InChIKey: LQUUWQNDKXYUCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation pretreated for 1 hr followed by anti-CD3/CD28 addition and measured after 1 hr by Western blot analysis
Measurement: IC50 = 147.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 510.52, ALogP 4.18, HBA 8, HBD 2, PSA 98.3, QED 0.42
Compound (SMILES): N[C@H]1C[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-ZPMKUQPVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at ADRA2A (unknown origin) expressed in CHO cells coexpressing Gqi5 assessed as inhibition of brimonidine induced calcium mobilization preincubated for 15 mins followed by brimonidine addition at EC80 and measured for 180 secs by FLIPR assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66