lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1cc(F)cc(F)c1)c1ccc2[nH]nc(/C=C/c3ccccn3)c2c1
InChIKey: UQLJOQKYBXUIFI-FNORWQNLSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 362.38, ALogP 5.17, HBA 3, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2onc(-c3ccccn3)c2C(F)(F)F)C1
InChIKey: BFPUCTRJEFKHGP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.45, ALogP 4.69, HBA 7, HBD 1, PSA 105.49, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3n2)cc1
InChIKey: DSKKGFQMLMVZBD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.46, ALogP 3.42, HBA 6, HBD 4, PSA 129.23, QED 0.23
Compound (SMILES): CC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: GTWHZKOJJZOTCX-ROUUACIJSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.95, ALogP 2.73, HBA 6, HBD 2, PSA 83.3, QED 0.8
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccccc2)n1
InChIKey: ROYALXMHZDJWSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 2.67, HBA 4, HBD 2, PSA 67.15, QED 0.91
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(N4CCCC4)cc3C2=O)ccc1O
InChIKey: NVQINGBIQLEIMK-MHWRWJLKSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.4, ALogP 3.82, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccccc2)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: JBTJGPURAPMJSS-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.64, ALogP 4.22, HBA 7, HBD 3, PSA 109.58, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1
InChIKey: DFVKEYYIJWSLCG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 511.59, ALogP 6.42, HBA 6, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccccn2)n1
InChIKey: RLTVBHOYTGZPMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 323.36, ALogP 2.96, HBA 6, HBD 2, PSA 97.62, QED 0.77
Compound (SMILES): CCC(=O)N[C@@H]1CNC[C@H](Nc2ccc(C(F)(F)F)c(-c3c[nH]c4c(S(C)(=O)=O)cccc34)c2)C1
InChIKey: NEFGSTFCOAETMW-CVEARBPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 508.57, ALogP 3.93, HBA 5, HBD 4, PSA 103.09, QED 0.4
Compound (SMILES): CC(C)c1cc(C(=O)c2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: HLHYDLMGCXBYGV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.25, ALogP 2.37, HBA 8, HBD 2, PSA 139.95, QED 0.57
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1)N1CCCC1
InChIKey: WTZPCQTWWNDNCQ-IFXJQAMLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.49, ALogP 3.8, HBA 5, HBD 3, PSA 85.94, QED 0.55
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YEJWIEPCSOSHIJ-CUYCEIPOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]-1-alpha,25-(OH)2D3 from bovine thymus VDR incubated for 18 hrs by competitive binding assay
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.69, ALogP 6.92, HBA 2, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): CNC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(COC)c12
InChIKey: CEBJBOHJQVCCGF-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.48, ALogP 3.24, HBA 7, HBD 3, PSA 93.1, QED 0.52
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cn[nH]c3)nc21)NO
InChIKey: FNNZNPVSVHKMRS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.47, ALogP 1.51, HBA 9, HBD 3, PSA 134.08, QED 0.27
Compound (SMILES): CNCCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2
InChIKey: GQUWQXVESJLVLB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before addition of activated DNA and NAD by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 310.4, ALogP 2.28, HBA 4, HBD 2, PSA 58.42, QED 0.91
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC(CCCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: PRUDMEXVXGQSAD-NRFANRHFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.51, ALogP 3.48, HBA 4, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: SBNULQXUGGEMOY-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)ccnc5[nH]4)c3n2)c1)C(F)(F)F
InChIKey: RSVPXGXBCNRHSS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 518.43, ALogP 5.27, HBA 6, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccccc2)nc1C(N)=O
InChIKey: XGWNKDSIJSHVCT-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 9829 nM (pChEMBL 5.010000228881836)
Descriptors: MW 439.56, ALogP 2.82, HBA 5, HBD 3, PSA 121.18, QED 0.44
Compound (SMILES): CC#CCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: QNWWMLQKGGMJEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.53, ALogP 4.35, HBA 6, HBD 1, PSA 58.87, QED 0.65
Compound (SMILES): CCCCNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIKey: KCMYEMHXIIFYLP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 234.26, ALogP 2.68, HBA 4, HBD 2, PSA 83.85, QED 0.47
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: GQHRWAQCVMFJPK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.31, ALogP 4.3, HBA 4, HBD 3, PSA 94.03, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@@]4(O)C=CC5(C[C@@H]4[C@@](C)(O)CCc4ccccc4)[C@@H](C2)N(C)CC[C@@]315
InChIKey: ZQWVXXKJRGWLBZ-IANNZWDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS665 from KOR in guinea pig brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.321 nM (pChEMBL 9.489999771118164)
Descriptors: MW 473.61, ALogP 3.65, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccc(C(F)(F)F)cc1
InChIKey: MANSWFPISOOZGZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 369.35, ALogP 4.46, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): CC(C)[C@@H](c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)[C@H]1OC(=O)NC1=O
InChIKey: CAKJWCXUJSSAFG-RBUKOAKNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 394.4, ALogP 3.71, HBA 4, HBD 2, PSA 88.26, QED 0.71
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@H]5CNC[C@@H]5F)c(C)n4)n3)cc12
InChIKey: UNCXAXWZQHNFNG-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as tail current by plate-based planar patch clamp assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 464.51, ALogP 1.68, HBA 10, HBD 4, PSA 126.61, QED 0.34
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OCc1ccc2c(c1)OCO2
InChIKey: WAFJKVGCIWVHQC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) incubated for 30 mins using AMC arachidonoylamide substrate by fluorescence based assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 402.49, ALogP 5.93, HBA 4, HBD 0, PSA 44.76, QED 0.33
Compound (SMILES): CCN1CC2(CCN(CCc3cccc(F)c3F)CC2)O[C@H](C)C1=O
InChIKey: LBFPJQQSFFGKLC-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 352.43, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: CVESMVSDHUNNFW-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.59, ALogP 3.76, HBA 6, HBD 2, PSA 112.98, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: DJFSOLRMNUVMPG-NFKKIMIFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human full-length N-terminal His6-tagged prephosphorylated Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract after 30 mins using FAM-labelled compound by fluorescence polarization assay
Measurement: Kd = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 3113.52
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nccc(OC)n2)c1OC
InChIKey: XRWVUYRJQUAYSL-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.47, ALogP 2.4, HBA 9, HBD 3, PSA 140.25, QED 0.47
Compound (SMILES): O=c1ccoc2ccc(OCCCCN3CCCCC3)cc12
InChIKey: YCJCZVUHPAFTTR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.77
Compound (SMILES): COc1cccc2cc[n+](-c3ccccc3F)cc12.[Br-]
InChIKey: QLRMPHMLINHVDR-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 254.28, ALogP 3.26, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1cccc(C2(C(F)(F)F)CC2)c1
InChIKey: KZYNCQBDMRUDMZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.39, ALogP 3.67, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: QWAOMERKQXGSJH-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 545.69, ALogP 4.16, HBA 10, HBD 2, PSA 113.33, QED 0.45
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)(C)C)nc12
InChIKey: QCXLRAYMDUWMRT-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 457.58, ALogP 4.24, HBA 8, HBD 2, PSA 87.45, QED 0.44
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(=O)n(CC(=O)N4CCC(F)(F)CC4)cnc3cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)c1
InChIKey: YJZXCTFVZZCKHL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as inhibition of MDP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by MDP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 673.64, ALogP 5.69, HBA 8, HBD 1, PSA 106, QED 0.22
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1)C1CCCC1
InChIKey: UQVNERCUZRJKOQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.49, ALogP 5.3, HBA 4, HBD 3, PSA 99.35, QED 0.37
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: FWDHQPCCEQRRCZ-INIZCTEOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity to Trypanosoma cruzi Cruzain assessed as inhibition constant
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.49, ALogP 2.23, HBA 5, HBD 2, PSA 99.81, QED 0.79
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: OHDMEJTVYXXZNQ-OPKPGBGESA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Binding affinity to human recombinant STAT1 assessed as dissociation constant incubated for 15 mins by biolayer interferometry
Measurement: Kd > 10 nM (pChEMBL 8)
Descriptors: MW 1136.17
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2cccc(F)c2)CC1
InChIKey: IWBHCAPYMPYPRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 537.66, ALogP 4.86, HBA 7, HBD 2, PSA 110.44, QED 0.34
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: UIINOGWJPAPJTM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 677.71, ALogP 6.6, HBA 7, HBD 5, PSA 151.47, QED 0.11
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncccc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: IBBZXRLLZKUNIM-HXUWFJFHSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.48, ALogP 3.16, HBA 5, HBD 1, PSA 76.02, QED 0.73
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1cccc2ccccc12
InChIKey: MPQHJMLLZWUXPV-GMAHTHKFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 537.62, ALogP 1.99, HBA 7, HBD 4, PSA 151.66, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)c3ccncc3C2=O)cc1-c1ccccc1
InChIKey: IQPWCCOIBLQJFA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.37, ALogP 2.66, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)nc3c2CSCC3)c1
InChIKey: PGEUNGPQYYKVCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins fin presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.52, ALogP 4.93, HBA 7, HBD 2, PSA 85.37, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCCN1CCC(c2noc3cc(F)ccc23)CC1)C1COC1
InChIKey: LUXCAJUFWQQFRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 473.57, ALogP 3.63, HBA 6, HBD 0, PSA 75.88, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(CC(C)C)c2=O)nc1
InChIKey: UFFIHRJOQVISSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 550.65, ALogP 2.99, HBA 12, HBD 1, PSA 154.74, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1nc3c(-n4cc(CN(C)C)c(C)n4)ccnc3[nH]1)cn2C
InChIKey: ZURHKYZDRUHHNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 442.53, ALogP 3.63, HBA 7, HBD 2, PSA 96.66, QED 0.43
Compound (SMILES): O=C(CN1CCC2c3ccccc3NC2C1)Oc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: GOMMQUCIBUSEBS-HEHNFIMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 238.31 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.59, ALogP 4.53, HBA 7, HBD 1, PSA 76.46, QED 0.33
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)Cn3cc(F)c(=O)[nH]c3=O)ccc12
InChIKey: HNENAVXBRJIOOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 6 hrs measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 345.29, ALogP 0.73, HBA 6, HBD 2, PSA 114.17, QED 0.68
Compound (SMILES): Nc1cc(Cc2cccc(Cl)c2)c2nn[nH]c2n1
InChIKey: AUCPUCQOIPILNJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 259.7, ALogP 2.18, HBA 4, HBD 2, PSA 80.48, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)nc2-c2ccccc2O)cc1
InChIKey: AYQYWZSCHJMBLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 410.43, ALogP 3.09, HBA 6, HBD 2, PSA 111.1, QED 0.54
Compound (SMILES): O=C1CCOCC1C1CC(=O)N(c2ccccc2)C1=O
InChIKey: HTUNDUQXODSRNH-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 56580 nM (pChEMBL 4.25)
Descriptors: MW 273.29, ALogP 1.17, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): CCCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: FIGCAHBOQZJJFZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 497.55, ALogP 5.82, HBA 7, HBD 0, PSA 85.11, QED 0.3
Compound (SMILES): CO[C@@]12CC[C@H](NCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YVIWVBIKSGCPNJ-ZFGDZNOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.7
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COc4ccc(Cl)cc4)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OGWUZKQENYNHGH-OSMKSXLKSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of human Cx26 expressed in Escherichia coli LB2003 cells in medium containing 4 mM K+ and 500 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 595.05, ALogP -4.55, HBA 15, HBD 10, PSA 271.61, QED 0.14
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: MUJCJYXCJZCTGK-XLIONFOSSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.41, ALogP 3.91, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CCP(=O)(CC)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: UPZJNTPMBHVKAX-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 465.46, ALogP 4.84, HBA 5, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21
InChIKey: BSKLWHSTAUOABL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Agonist activity at recombinant full-length human ERRalpha expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 531.63, ALogP 5.84, HBA 8, HBD 2, PSA 102.68, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NS(=O)(=O)N12
InChIKey: NKCVCTCLZSEAEQ-GSBZAIBZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 758.66, ALogP 9.19, HBA 4, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YLVUKTHOPXMSDE-YAGLTGEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1075.25
Compound (SMILES): CCN1CC2(CCN(CCc3ccccc3F)CC2)O[C@H](C)C1=O
InChIKey: LYZONYJDSRWDIH-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 334.44, ALogP 2.47, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: MNNPXTZWADKUJP-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.53, ALogP 4.63, HBA 3, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)C
InChIKey: KGYHGXCPJHDDDO-VMPREFPWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human C-terminal His-tagged SIRT2 (50 to 356 residues) expressed in Escherichia coli using Ac-Gln-Pro-Lys-Lys(pro)-AMC (oxo-11) as substrate by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 622.84, ALogP 4.45, HBA 5, HBD 6, PSA 136.38, QED 0.1
Compound (SMILES): CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4F)n[nH]c3n2)CC1
InChIKey: QROQTLNVCIGXBV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.82, ALogP 3.13, HBA 5, HBD 2, PSA 83.72, QED 0.73
Compound (SMILES): Clc1cnc(NC2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12
InChIKey: PMUBYPSZTKVHAW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.86, ALogP 3.78, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): Cc1ccc(C2=NC(C)(O)CC(C(C)C)[Se]2)cc1
InChIKey: TWVFMERGGNGVGH-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.3
Compound (SMILES): CC1(C)CN(c2ccc(C#N)cn2)CCN1C(=O)CCS(=O)(=O)c1cccc2ncsc12
InChIKey: DXZVRMFDDKCSOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 469.59, ALogP 2.85, HBA 8, HBD 0, PSA 107.26, QED 0.57
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccco1
InChIKey: KUIKFKVGTYSNAG-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 482.56, ALogP 6.26, HBA 5, HBD 2, PSA 80.57, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCC2=O)cc1-c1ccccc1
InChIKey: XJSCTVQZGQHBJQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 2.12, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NCC4CC4)CC3)nc12
InChIKey: IYIOQOMDPZXYML-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.49, ALogP 3.78, HBA 6, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(C(F)(F)F)cc2)n1
InChIKey: MZKOGMKOZUXLIX-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.48, ALogP 3.94, HBA 6, HBD 1, PSA 86.09, QED 0.49
Compound (SMILES): O=C(CCCCCNC(=S)N/N=C(\c1ccccc1)c1cccc([N+](=O)[O-])c1)NO
InChIKey: SURINXAQALSLAY-ZBJSNUHESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 46.82 nM (pChEMBL 7.329999923706055)
Descriptors: MW 429.5, ALogP 2.88, HBA 6, HBD 4, PSA 128.89, QED 0.11
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1F
InChIKey: NVFWVYMGEIBQMR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.46, ALogP 4.16, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4cc(C(F)(F)F)ncc4Cl)C3)c(N)c12
InChIKey: JHGKIMUFWUWPBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.3, ALogP 3.92, HBA 7, HBD 2, PSA 97.03, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ZKKFRVBNBSGHFM-XRAYOBHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-Diprenorphine from recombinant human delta opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 1436.77
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccc(F)cc1
InChIKey: MQVAGALHVSCWLQ-NHDMYCFKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.36, ALogP 0.64, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(-c3cn[nH]c3)cccc12
InChIKey: CHJCVDBWTBLBFK-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): CCCC[N+]1(C)CCN(c2ccc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)cc2)CC1.[Br-]
InChIKey: QRIXZTPEWPWMTQ-YHLMHSEJSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 435.59, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(C(=O)CCCN(C)C)C3)nc1-c1cnn(C(C)C)c1
InChIKey: KXVRPDIZAKOBGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.61, ALogP 4.2, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(O)cc2)sc2c1C(C)CCC2
InChIKey: LKGRZOMUWRNVEY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 390.53, ALogP 4.88, HBA 5, HBD 3, PSA 70.59, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: QHABILYKHPOUFD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected insect cells using RHKKAc-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 503.58, ALogP 4.91, HBA 6, HBD 3, PSA 119.75, QED 0.28
Compound (SMILES): CN(C)Cc1c(O)c(O)cc2ccc(=O)oc12
InChIKey: OXMXVUGORCLERF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 235.24, ALogP 1.27, HBA 5, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)n2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIKey: FBBMRTIYSYHNBF-LSHDLFTRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 329.36, ALogP 3.11, HBA 6, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): O=C1OCc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIKey: RXYPIDNOZHMWNS-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 635.61, ALogP 5.49, HBA 6, HBD 0, PSA 96.88, QED 0.15
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@](O)(C(F)(F)F)C1
InChIKey: DGAHHZJXLPZBGT-RCDICMHDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.48, ALogP 3.95, HBA 6, HBD 4, PSA 106.17, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(OC)c3)CC2)nc1-c1ccccc1
InChIKey: ODZVMGKRPLQMBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 184.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 553.64, ALogP 3.11, HBA 9, HBD 1, PSA 131.03, QED 0.42
Compound (SMILES): C#CCN1CCC(COC(=O)N(C)CC)CC1
InChIKey: CULWUIGVFNMPBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.33, ALogP 1.42, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CCC(=O)N(CCN1CCC(CCc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: UESSJLRZWIBRSB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.56, ALogP 4.78, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CCC(=O)N(CCCCN1CCC(Cc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: QSHITXHQSAECLX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.59, ALogP 5.17, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: XLSPAQZBGILSJQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.53, ALogP 6.05, HBA 5, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(N3CCCCC3)nn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: OUUAJFAMODVKGZ-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 464.45, ALogP 2.66, HBA 8, HBD 1, PSA 93.76, QED 0.6
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LBOGVWLKUREGLH-LHTYZOCXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1108.7
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1NC[C@H](N)[C@@H]1O.Cl.Cl
InChIKey: YLWZQNNVEQGQAV-VWRRVXQQSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.51, ALogP 3.74, HBA 3, HBD 3, PSA 58.28, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3nsc4ccccc34)CC2)cc1
InChIKey: ZSYZODAGADSAAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.54, ALogP 3.85, HBA 6, HBD 1, PSA 57.7, QED 0.6