lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(NC(=O)[C@H]2CC[C@H](NC(=O)c3cnc4nc3Nc3ccc(F)c(c3)OC/C=C\CN4)CC2)CC1
InChIKey: SSJIQTZEUSHBBQ-GAQYGLQYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 537.64, ALogP 3.22, HBA 8, HBD 4, PSA 120.51, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)OC[C@H]2COc3c(cc(Cl)c4nc(-c5cc(C)cc6nc(OC)cnc56)sc34)O2)cn1
InChIKey: GZRBIJYGDCLWCQ-OAHLLOKOSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 580.02, ALogP 5.67, HBA 11, HBD 1, PSA 126.81, QED 0.27
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCNCC2)c(C)c1
InChIKey: CXUHLHLZKHTXMQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 2.72, HBA 7, HBD 2, PSA 73.11, QED 0.74
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XAAZYOXXBPRYRS-RWYGWLOXSA-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 812.95, ALogP 9.11, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cccn1Cc1ccc(F)cc1
InChIKey: WPWZIKIJMIGGNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 344.39, ALogP 5.08, HBA 2, HBD 1, PSA 34.03, QED 0.55
Compound (SMILES): Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CC[C@H](C(=O)NC4CCN(C)CC4)CC3)c(n1)N2
InChIKey: GKMWSAWIKNLTDH-YKSWZLAUSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 533.68, ALogP 3.39, HBA 8, HBD 4, PSA 120.51, QED 0.44
Compound (SMILES): Cc1cc(CN2CCN(c3ccccn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XURRUJZDVGZAGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 3.26, HBA 5, HBD 1, PSA 65.9, QED 0.83
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: QTIBMCCSOCFGPN-ZTZADCATSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using ARO substrate/NADP+ mixture by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1244.42
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](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ALUGMAFCICEWDO-QPBVPUHFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1190.42
Compound (SMILES): COc1ccc(C)c(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: WXAYUAOYRHPXBF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 3.91, HBA 6, HBD 1, PSA 61.08, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@H]3[C@@H]4C[C@@H]4C(=O)N[C@@]3(C)CC[C@H]21
InChIKey: GMZSFMNVRDBWHF-FLMLWOEHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.61, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): COc1cc(N2CC(CC(=O)N3Cc4nc(C)cc(C)c4C3)C2)ccn1
InChIKey: UEIFAYLECLFYIS-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 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 352.44, ALogP 2.47, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DOVBYLDJNNTHRJ-HAYALECJSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 12 mins by SPE-MS analysis
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 2265.62
Compound (SMILES): Cc1cnc2c(NC(=O)c3cn4cc(C56COC(C)(C5)C6)nc4nc3OC(C)C)cnn2c1
InChIKey: DEQCXGYERMCXNL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 2.94, HBA 9, HBD 1, PSA 107.94, QED 0.5
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(S(C)(=O)=O)cc3)ncc21
InChIKey: JIQXRQUUNNALRN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 3, HBA 7, HBD 1, PSA 85.99, QED 0.74
Compound (SMILES): CCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: YLPDRZAOQZZZHK-UIJPVKIYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 387.49, ALogP 2.96, HBA 5, HBD 1, PSA 92.83, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(OC(F)F)c1
InChIKey: XRGYVRUFNLDEOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch-clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.46, ALogP 4.77, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC(C)C)c(n1)N2
InChIKey: IKJWZNYZIYQQMZ-PLNGDYQASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.43, ALogP 3.03, HBA 6, HBD 3, PSA 88.17, QED 0.72
Compound (SMILES): CN(C(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: APTHLSASJXHTAY-WIOPSUGQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 602.11, ALogP 4.91, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: BDBHPZBSPHELRR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 530.6, ALogP 6.66, HBA 6, HBD 2, PSA 102.44, QED 0.21
Compound (SMILES): CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: JZMZNOFEMDPCKX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 monomer transfected in HEK293T cells cotransfected with pFR-Luc-NBRE incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.39, ALogP 4.03, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human ARK5
Measurement: IC50 = 7314 nM (pChEMBL 5.139999866485596)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(C)c1C(=O)N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ncccc21)C(=O)O
InChIKey: ZBVHHUZMSQXUEW-AWEZNQCLSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 0.21, HBA 7, HBD 4, PSA 169.97, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UACFTYZIGPHKKN-MXTJQQBJSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 12 mins by SPE-MS analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1947.25
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccncc2)CC1
InChIKey: LQAIVBNVYATZJA-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 340.43, ALogP 2.32, HBA 4, HBD 2, PSA 94.88, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: BRSAFVDQMOMDOC-RRRCILPDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1684.93
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: USIJLANLTIUTFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole cell patch clamp recording
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 439.48, ALogP 3.76, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): COc1cncc(-c2ccc3nc(-c4nc5c(C)cccc5[nH]4)oc3c2)c1
InChIKey: RCLIWFLYZFREPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in baculovirus infected Sf21 insect cells by ADP-Glo assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.39, ALogP 4.75, HBA 5, HBD 1, PSA 76.83, QED 0.5
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2ccccc2[nH]1
InChIKey: IFWJDCJQEWTHSS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 incubated for 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 4.2, HBA 2, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): CCN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: VVIQQTQLDDARAW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.52, ALogP 2.28, HBA 11, HBD 3, PSA 138.01, QED 0.36
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(CCNC(=N)N)nn3)CN2C1=O
InChIKey: HNVXASMBDVOKKN-NEMSNPLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1243.45
Compound (SMILES): O=C1NCCc2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: HWVVDXRDQZQPOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 14140 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.79, ALogP 2.63, HBA 6, HBD 4, PSA 107.62, QED 0.49
Compound (SMILES): N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1
InChIKey: QWPDOAPBJDUXDW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor LBD (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 417.49, ALogP 3.95, HBA 4, HBD 1, PSA 90.27, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: ZTBGCXPGOTVOBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 582.5, ALogP 3.03, HBA 6, HBD 3, PSA 146.87, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIKey: IRSAAMPSUYITFF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.92, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CN4CCC4)C(C)C)n(C)n3)n2)c1
InChIKey: VXYTXSCFJZRDPK-JOCHJYFZSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.59, ALogP 3.7, HBA 7, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)NCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@@H]1CN2CCC1CC2
InChIKey: WEHMQBKOLANBES-HIERITDVSA-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 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 745.88, ALogP 5.17, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1
InChIKey: HMEFJRVWJHWURF-HSZRJFAPSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.01, ALogP 4.83, HBA 4, HBD 3, PSA 107.61, QED 0.42
Compound (SMILES): COc1cc(C#N)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)C
InChIKey: MNBUBHGUVJSOMK-WNLZFICCSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 expressed in CHO-K1 cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 539.67, ALogP 4.29, HBA 6, HBD 3, PSA 137.75, QED 0.45
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)/C=C/c1cccnc1
InChIKey: XFCDIVOWAPYSPP-ZHACJKMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 20.13 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.45, ALogP 2.19, HBA 4, HBD 3, PSA 83.12, QED 0.31
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-QTZMEVOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated electrophysiology recording
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 682.65, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TUNMPZKBFKWZSA-MUTRJDDOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of 125I-rat amylin from human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.344 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3979.4
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccc(Cl)cc2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: UUTNTVWEUKKZDA-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM 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 (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 854.43, ALogP 8.46, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: QZDUZXLTPRDOIZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 3.6, HBA 6, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)CCC(=O)O)CC1
InChIKey: XXIOBZYOOQRDDS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in Tango EDG4-bla U2OS cells assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 466.58, ALogP 4.49, HBA 4, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CCC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: NEONUEYLWRESRU-QLKFWGTOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 874.08, ALogP 9.07, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MOOWKXDYPKYTBJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using [3H]SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.47, ALogP 7.03, HBA 3, HBD 2, PSA 46.28, QED 0.28
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2Br)n(C)c1=O
InChIKey: BINIKEVNRZYPMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 507.39, ALogP 3.38, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): COc1cc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc(OC)c1
InChIKey: CWGFQVMBODQAPR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 3.63, HBA 7, HBD 1, PSA 95.34, QED 0.47
Compound (SMILES): O=C(OCC1CNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MKICINZEIMZFJT-KCJGJZAOSA-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 measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.53, ALogP 2.24, HBA 5, HBD 3, PSA 77.59, QED 0.68
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2sccc2c1
InChIKey: DRZPEVNLENIMIK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 (245 to 543 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 264.19, ALogP 3.13, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cccc(C#N)c3)n2)nn1C
InChIKey: HTNKABUBXROBET-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in IL-3 stimulated mouse BaF3-TEL/SYK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 2.32, HBA 8, HBD 2, PSA 111.76, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)[C@H](C)CN1Cc1ccc(Oc2ccc(-c3ncco3)cc2)cc1
InChIKey: MOKWHBPJDBETKL-FGZHOGPDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as calcium ionophore A23187-stimulated LTB4 release preincubated with compound for 4 hrs followed by calcium ionophore A23187 induction and measured after 15 mins by competitive immuno assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.6, ALogP 5.93, HBA 6, HBD 1, PSA 79.04, QED 0.32
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ncc(CNc3ccccc3)s2)cc1
InChIKey: VPTDKGALTAWWPE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.54, ALogP 3.33, HBA 6, HBD 4, PSA 95.15, QED 0.3
Compound (SMILES): C/C(=N\OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccc(Br)cc1
InChIKey: RQARFHATCQXCON-DNTJNYDQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 466.14, ALogP 3.98, HBA 5, HBD 1, PSA 98.82, QED 0.42
Compound (SMILES): CC(c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: UPIJAERGGACDCJ-UHFFFAOYSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 525.59, ALogP 4.79, HBA 9, HBD 2, PSA 124.74, QED 0.33
Compound (SMILES): O=C(OC[C@H]1CCCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MMYALSIAPXGPPF-UASZRJAKSA-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 measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(Cc3ccc(C(=O)NO)cc3)c2C1
InChIKey: AUEDMSVXWKXTGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorescent peptide p53 (379 to 382 residues) RHKK(Ac) as substrate by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.35, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc(C)cc4)CC3)c2cc1OC
InChIKey: GROGMIJFMHAXKM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 measured after 2 hrs by FRET assay
Measurement: IC50 = 1881 nM (pChEMBL 5.730000019073486)
Descriptors: MW 364.45, ALogP 3.28, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccc(F)cc3)S2)cc1
InChIKey: PLCMKIXLKJMLJX-NTEUORMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.42, ALogP 2.36, HBA 5, HBD 2, PSA 101.62, QED 0.8
Compound (SMILES): N#Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIKey: FMOPXBFESXXIBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 3.48, HBA 6, HBD 1, PSA 100.67, QED 0.55
Compound (SMILES): CC[N+]1(C)CCN(c2ccc(C(=O)Nc3cccc(C)n3)cc2)CC1.[I-]
InChIKey: TYKIRTIGTHHZSX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.46, ALogP 2.93, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)C[C@@H]1C[C@H]1c1cccnc1)C2
InChIKey: SOGVCVSJEZBXGU-HOTGVXAUSA-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 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 307.4, ALogP 3.13, HBA 3, HBD 0, PSA 46.09, QED 0.87
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CN4CCCC4)C(C)C)n(C)n3)n2)c1
InChIKey: NAHNBJVIEWPVPP-HSZRJFAPSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 461.61, ALogP 4.09, HBA 7, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): Cc1ccc([C@@H](NC(=O)[C@@H](F)c2ccc(Cl)cc2)[C@@H](C)C(=O)O)cc1OCC(C)(C)C#N
InChIKey: GXGNPULBKHMWLA-NQERJWCQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.93, ALogP 5.17, HBA 4, HBD 2, PSA 99.42, QED 0.54
Compound (SMILES): Cl.Nc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: MRLKJCULDRDIBB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 50 mins by EROD assay
Measurement: IC50 = 1989 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.16, ALogP 3.64, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cn5)c4=O)cc3F)c2)ccc1OC[C@H]1COCCO1
InChIKey: ZOEILZXFYPPMTR-SSEXGKCCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Cell-Free Mer Kinase Inhibitory Activity: A kinase dilution solution containing 20 ng/ml Mer (the 528th to 999th amino acids of the intracellular domain of human MER expressed as a fusion protein with glutathione transferase in a baculovirus expression system and purified by glutathione Sepharose chromatography and ion-exchange chromatography; Carna Biosciences, Inc., catalog No. 08-108) was prepared using a kinase reaction buffer solution (100 mM HEPES (pH 7.4), 0.003% Brij-35, 0.004% Tween-20, 1 mM DTT, and 10 mM MgCl2) and added at 19 μl/well to a 384-well plate.Next, each test compound was diluted with DMSO, and this dilution solution was added at 1 μl/well to the plate.After preincubation at room temperature for 20 minutes, a solution containing a substrate peptide (FL-Peptide 27 (5FAM-EFPIYDFLPAKKK-CONH2), Caliper Life Sciences, catalog No. 760424) and ATP at 5 mM was prepared and added at 5 μl/well to the plate to start kinase reaction. The plate was incubated at 28° C. for 45 minutes, and the reaction was terminated by the addition of a termination buffer solution (100 mM HEPES (pH 7.4), 0.015% Brij-35, 40 mM EDTA, and 0.1% Coating Reagent 3) at 40 μl/well.The substrate peptide and the phosphorylated peptide in the reaction mixture were separated and quantified using EZ Reader II (Caliper Life Sciences).The kinase reaction was evaluated on the basis of a product ratio (P/(P+S)) calculated from the peak height (S) of the substrate peptide and the peak height (P) of the phosphorylated peptide.The rate of inhibition (Inhibition) was determined according to the following expression (automatically calculated using the software of the EZ Reader II system).
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 735.81, ALogP 6.15, HBA 11, HBD 2, PSA 149.05, QED 0.16
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: LIXOSUQGEBHZSS-DTQAZKPQSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.63, ALogP 3.51, HBA 5, HBD 4, PSA 112.22, QED 0.17
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: IVXFXSGHRVGVIZ-WBCKFURZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 860.05, ALogP 8.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: BGPCGYBGJFZOPY-CGOLMLKISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 1798 nM (pChEMBL 5.75)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)COCCOCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: MPCAAZCEISPSCG-MIBVCCNYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using ARO substrate/NADP+ mixture by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1200.37
Compound (SMILES): COC(=O)CCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: CRGITYHDGWWFEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.76, ALogP 3.33, HBA 4, HBD 0, PSA 48.3, QED 0.61
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCOCCOC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)cccc12
InChIKey: CUQPRCWWJPLANH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 725.86, ALogP 4.43, HBA 8, HBD 3, PSA 129.31, QED 0.22
Compound (SMILES): Cc1ccc(CNC(=O)c2cccn2Cc2ccc(F)cc2)cc1
InChIKey: XXBFEPMGUBDWID-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.38, ALogP 3.91, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CC3CCCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: YUSFPCHJUOJPJT-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 586.76, ALogP 6.28, HBA 8, HBD 3, PSA 118.13, QED 0.21
Compound (SMILES): N[C@H]1CCN(c2ccnc3ccc(-c4ccc(C(F)(F)F)nc4)nc23)C1
InChIKey: KPHPXSWPALMBKV-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.36, ALogP 3.25, HBA 5, HBD 1, PSA 67.93, QED 0.76
Compound (SMILES): CN1CCN(c2cccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)c2)CC1
InChIKey: UTBNTDYEJRQXQB-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 696.74, ALogP 6.38, HBA 11, HBD 1, PSA 123.55, QED 0.19
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCCC4)cc3OC)c12
InChIKey: JHUTWAAGYSPTFZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 4387 nM (pChEMBL 5.360000133514404)
Descriptors: MW 409.54, ALogP 3.27, HBA 8, HBD 2, PSA 94.12, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc3c(Nc4ccc(F)c(Cl)c4)ncnc32)cc1
InChIKey: QRUSZVPTAHHJJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 30 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 412.81, ALogP 3.53, HBA 7, HBD 3, PSA 104.96, QED 0.34
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZPMSZLAKCQZZNK-BIJRFUASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 706.8, ALogP -1.76, HBA 9, HBD 8, PSA 255.15, QED 0.15
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN1CCS(=O)(=O)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: XSXCJDIOBXMDKV-INIZCTEOSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 600.68, ALogP 1.95, HBA 13, HBD 2, PSA 171.35, QED 0.32
Compound (SMILES): O=C(NO)[C@H](Cc1ccc(Oc2ccccc2)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1
InChIKey: XAZJLAPNVJOSFR-DEOSSOPVSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.66, ALogP 3.96, HBA 10, HBD 3, PSA 148.33, QED 0.16
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\CNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LNIRCTXHOVOSQG-CJMRSYTISA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 residues) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 789.96, ALogP 1.84, HBA 10, HBD 8, PSA 246.59, QED 0.05
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CCNC3)c(n1)N2
InChIKey: VRGJIZUIODIMGX-OYADATRGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 391.44, ALogP 1.54, HBA 8, HBD 4, PSA 123.99, QED 0.57
Compound (SMILES): Cc1cc(OC(C)(C)C(=O)O)ccc1CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: HRDDDQAXRQAEKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.47, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.72