lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cn(C)nc2C)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: SUVQNSLIJOKAAJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.5, ALogP 2.64, HBA 10, HBD 1, PSA 104.68, QED 0.53
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3cccc(F)c3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HEHXUKMUAOPFGP-DMWMBDMSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 41.42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 646.89, ALogP 6.56, HBA 6, HBD 3, PSA 98.58, QED 0.3
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@H]2Cc2cccc(-n3nccn3)c2)c(-c2ccc(F)cc2)s1
InChIKey: NEABXMFDQNNMBX-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.54, ALogP 4.69, HBA 6, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): COc1ncc(-c2cc(OCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1F
InChIKey: QXSPAIMRIBLJSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 523.57, ALogP 5.6, HBA 7, HBD 2, PSA 112.25, QED 0.25
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCC[C@H](O)COc2ccccc2CN3)CCNCC1
InChIKey: ODTNVBQMSINVPK-FQEVSTJZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.63, ALogP 3.57, HBA 9, HBD 4, PSA 108.63, QED 0.42
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(-c4ccccn4)c3c2)c1
InChIKey: CQMXSOTVLWUIOH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 321.33, ALogP 4.49, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CN1CCC[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)c3sccc3n2)C1
InChIKey: MTGSQICHLUCDIB-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.54, ALogP 4.47, HBA 7, HBD 2, PSA 97.7, QED 0.43
Compound (SMILES): COc1cccc([C@H]2C(=O)N(C3CCN(C(=O)n4nnc5ccccc54)CC3)[C@@H]2c2ccc3c(c2)OCO3)c1
InChIKey: QCUULXMQMOWDOY-KAYWLYCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 525.57, ALogP 3.97, HBA 8, HBD 0, PSA 99.02, QED 0.37
Compound (SMILES): O=C1COc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc2N1
InChIKey: QDZZKLFMPSOGBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 26.19 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.42, ALogP 3.26, HBA 7, HBD 1, PSA 94.3, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: ZQXFCEKSCRRQHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 454.59, ALogP 5.62, HBA 4, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BAACCQDFKIQNNA-ZDYHLXGISA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 836.07, ALogP 2.97, HBA 13, HBD 7, PSA 213.7, QED 0.1
Compound (SMILES): O=C(O)CC(O)(CCc1ccc(-c2cccc(OC(F)(F)F)c2)cc1)C(=O)O
InChIKey: BVXSLTDKKWWMEA-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.33, ALogP 3.48, HBA 4, HBD 3, PSA 104.06, QED 0.63
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)cc1
InChIKey: HGLUYHIGDAHROE-FQEVSTJZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): CC(O)CN1CCCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LWLOYFHSIMGTBW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.57, ALogP 4.18, HBA 4, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): CCOC(=O)c1cccnc1NC(=O)c1ccc2c(c1)OCCCO2
InChIKey: ZFEZNNYMQPAUME-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 342.35, ALogP 2.67, HBA 6, HBD 1, PSA 86.75, QED 0.86
Compound (SMILES): Cc1cccc2c1CCCN2c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: MKMAKSJLDQLGSM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 347.8, ALogP 3.38, HBA 5, HBD 1, PSA 75.55, QED 0.84
Compound (SMILES): CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1-c1ccccc1
InChIKey: MPDCIBAUKILEGO-XCAQINLVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 10.74 nM (pChEMBL 7.96999979019165)
Descriptors: MW 608.12, ALogP 8, HBA 6, HBD 2, PSA 79.38, QED 0.17
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3cc(C4CC4)c[nH]c3=O)c2)C[C@H](C)C1
InChIKey: LBLVEBWFNYNDAG-XLOAEROZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 360.46, ALogP 3.76, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): Cc1nc(-c2ccnn2-c2ccc(C#N)cc2)nc2cc(-c3ccc4cn[nH]c4c3)cnc12
InChIKey: WDOOATOHMUSGAQ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant Ecto-5'-nucleotidase
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 428.46, ALogP 4.6, HBA 7, HBD 1, PSA 108.96, QED 0.44
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: IUNRVTHSNNAMLD-YVZVNANGSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 331.13
Compound (SMILES): Cc1ccccc1-c1nc(CN(C)C(=O)Nc2cccc(C)c2C)c(C)o1
InChIKey: KDJTTYCRYYTJFZ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 363.46, ALogP 5.24, HBA 3, HBD 1, PSA 58.37, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)cc1
InChIKey: YAEXTEAXBLYPCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki = 921.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 446.53, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.51
Compound (SMILES): N#Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCc2ccc(C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)ccc1OS(=O)(=O)F
InChIKey: VCXAAPYQWCWZMP-MQDBWYGVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA using Ac-Asp-Glu as substrate incubated for 1 hr by microplate reader based analysis
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1135.1
Compound (SMILES): O=C(NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2)c1cnc2cc(Cl)ccc2n1
InChIKey: SNICYSSZXSOPER-DOMGUGOESA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.85, ALogP 4.05, HBA 7, HBD 1, PSA 103.03, QED 0.59
Compound (SMILES): COc1cccc(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(Cl)c3)c2=O)c1
InChIKey: MGEHNMAVPIFNFE-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.82, ALogP 5.52, HBA 7, HBD 0, PSA 49.05, QED 0.28
Compound (SMILES): Cn1cc(-c2ccc3ccn(C(C)(c4ccccn4)c4ccccn4)c3n2)cc(NC2CCNCC2)c1=O
InChIKey: IBBQJSPOHOGYHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 489.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 505.63, ALogP 4.17, HBA 8, HBD 2, PSA 89.66, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: XOUZYQZUDZFLJZ-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 483.38, ALogP 5.63, HBA 5, HBD 1, PSA 65.54, QED 0.38
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C2CCOCC2)c(=O)n3C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: BFSCGOMEUMHHGI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 627.79, ALogP 4.91, HBA 8, HBD 2, PSA 110.59, QED 0.29
Compound (SMILES): O=C(NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2)C1Cc2cc(Cl)ccc2O1
InChIKey: FQVSWDVNGQVVHT-UJKONTMWSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 469.85, ALogP 3.8, HBA 6, HBD 1, PSA 86.48, QED 0.72
Compound (SMILES): NC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: FUOVVZLDHAYRJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.41, ALogP 0.58, HBA 4, HBD 4, PSA 144.38, QED 0.62
Compound (SMILES): CC1(C)O[C@@H](CF)[C@H](COc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)O1
InChIKey: BUKUOCFLJLBSSP-GKCIPKSASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Z-Gly-Pro-7-amino-4-methylcoumarine as fluorogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 506.48, ALogP 2.59, HBA 7, HBD 1, PSA 113.78, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCN(CCCC4OC(=O)c5ccccc54)CC3)cc2c1
InChIKey: PJUXRPSYBPVNSE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 26.03 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.51, ALogP 3.63, HBA 5, HBD 1, PSA 74.87, QED 0.6
Compound (SMILES): O=C(/C=C/CNC1CC1)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: WVPWMTUOJRIZIV-HWKANZROSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 527.03, ALogP 5.2, HBA 7, HBD 2, PSA 92.27, QED 0.29
Compound (SMILES): Cc1cccc(/C(N)=N/OC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIKey: HHCWSDNHWDHCPP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3R transfected in CHO cell membranes by radioligand binding assay
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 369.81, ALogP 4.09, HBA 5, HBD 1, PSA 90.71, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(NC(=O)c4ccccc4)c3)CC1)C2
InChIKey: DYPBTEJRMFTBGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 498.62, ALogP 5.61, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: ZBSUQUPPOOUDBF-CYBMUJFWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.39, ALogP 3.07, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): COC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: HZMAXULPLTZVSA-FCHUYYIVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 415.97, ALogP 3.66, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): CCOc1ccc(-c2noc(C)c2-c2ccc(OCC)cc2)cc1
InChIKey: BCOIWKZLSWINMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 323.39, ALogP 5.11, HBA 4, HBD 0, PSA 44.49, QED 0.63
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(-c2cscn2)cc1.Cl.Cl
InChIKey: RTULIRPIIPSWAH-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 367.52, ALogP 4.04, HBA 5, HBD 1, PSA 37.39, QED 0.62
Compound (SMILES): O=C(CN1C(=O)CCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21)N1CCNCC1
InChIKey: LIBSIOHDHDUVBB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 532.61, ALogP 2.64, HBA 8, HBD 1, PSA 108.62, QED 0.37
Compound (SMILES): c1ccc(-c2c[nH]c3cc4cnccc4cc23)cc1
InChIKey: JVYZNTURNUEHAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 244.3, ALogP 4.38, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(CC3CCC3)c(O)cc2O)cc1
InChIKey: HEQWKPJYNXADSZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 350.42, ALogP 4.3, HBA 5, HBD 2, PSA 67.51, QED 0.72
Compound (SMILES): Fc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: NDYHPRAFGLGJSO-RUCARUNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 436.49, ALogP 3.75, HBA 7, HBD 0, PSA 71.29, QED 0.62
Compound (SMILES): Cc1cccc(-c2cc(C3=CS(=O)(=O)c4ccccc4C3=O)on2)c1
InChIKey: USDALJWXGLABOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 351.38, ALogP 3.66, HBA 5, HBD 0, PSA 77.24, QED 0.7
Compound (SMILES): NCc1cccc(N2Cc3ccc(-c4ccc(C(=O)O)c(O)c4)cc3C2)c1
InChIKey: JPJBPLABBGWYGR-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.41, ALogP 3.74, HBA 4, HBD 3, PSA 86.79, QED 0.66
Compound (SMILES): O=C1CCOc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)cc21
InChIKey: BLPBHVJWXFOCRI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.43, ALogP 3.9, HBA 7, HBD 0, PSA 82.27, QED 0.45
Compound (SMILES): N=C(N)CSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: LIRHUZGDCAMDTQ-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 676.22, ALogP 5.78, HBA 10, HBD 3, PSA 143.85, QED 0.09
Compound (SMILES): CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1ccc(O)cc1
InChIKey: RAHOWKGDVTTXED-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.43, ALogP 2.99, HBA 4, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: ICWDAESAANBIGG-LJAQVGFWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 872.93, ALogP -0.89, HBA 14, HBD 4, PSA 243.73, QED 0.15
Compound (SMILES): CCN(CCN(C)Cc1ccccc1)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: OVPGKJVUVSYHRD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 384.48, ALogP 1.85, HBA 5, HBD 2, PSA 85.77, QED 0.61
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C4(O)COC4)cc3)cc12
InChIKey: ZJXJSOGCVGLQMO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 394.48, ALogP 2.71, HBA 6, HBD 2, PSA 83.5, QED 0.69
Compound (SMILES): O=C(Cn1c2ccccc2c2ccccc21)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
InChIKey: DKPYCAQAQMYRHY-OUKQBFOZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 558.68, ALogP 7.15, HBA 4, HBD 3, PSA 84.39, QED 0.18
Compound (SMILES): C[C@@H]1CC[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CN1
InChIKey: PDKCCNVCSBISEP-KGLIPLIRSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.53, ALogP 4.64, HBA 6, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Oc4ccc(Cl)cc4)cc13)CCCC2
InChIKey: AZUCOTYFIXDMQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.81, ALogP 5.14, HBA 3, HBD 1, PSA 48.14, QED 0.71
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Sc4ncccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: NSBAKWPVGWPDPY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.45, ALogP 4.77, HBA 8, HBD 0, PSA 100.27, QED 0.25
Compound (SMILES): CN(c1cccc(C(F)(F)F)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: KQALOQGVFFIDNZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.73, ALogP 3.77, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2c(F)cccc2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: MYDXNWPWRMDJFJ-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.4, ALogP 2.71, HBA 5, HBD 3, PSA 105.12, QED 0.39
Compound (SMILES): O=C(O)c1nc2ccc(Br)cc2nc1Nc1cccc(O)c1
InChIKey: ULWOXNCGPLEIMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ADP Glo luminescent assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.17, ALogP 3.54, HBA 5, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): NCC(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: PSMUSFHLPRWXHU-UHFFFAOYSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 266.3, ALogP 2.13, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): COc1ncc(-c2cc(OCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XNINFUMIQUWFMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 648.69, ALogP 5.86, HBA 9, HBD 3, PSA 158.42, QED 0.11
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc4nc(N)sc4c3)CC2)cc1
InChIKey: AWHLAVRIDQPLHB-VMPITWQZSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 417.49, ALogP 2.75, HBA 6, HBD 1, PSA 103.32, QED 0.66
Compound (SMILES): O=C(CCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: YFOWZENKXADIAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 544.67, ALogP 5.81, HBA 7, HBD 3, PSA 99.1, QED 0.13
Compound (SMILES): COc1cc(C)ccc1NC(=O)[C@@H](C)c1ccccc1C(C)C
InChIKey: UTUNUYANTULZRZ-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene 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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 311.43, ALogP 4.87, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: PRLIVMHPUVNUDJ-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.51, ALogP 3.81, HBA 5, HBD 1, PSA 60.33, QED 0.47
Compound (SMILES): CC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(-c2ncn(C)n2)nc(C(C)(F)F)n1
InChIKey: PWLMIGIZMXIQDC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of 10-His tagged recombinant TYK2 JH2 domain (575 to 876 residues) (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 426.43, ALogP 2.92, HBA 8, HBD 1, PSA 101.72, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CC2)s1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: ATUNTUQAKSOBRZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT induced androgen receptor transcription in human LNCaP cells cotransfected with PSA-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.6, ALogP 4.03, HBA 5, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): C[C@H](c1cccc(-c2ccc(CN3CCCC3)s2)c1)N(C)Cc1cccc2[nH]ccc12
InChIKey: DMSUQTSTMNTUKH-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 429.63, ALogP 6.69, HBA 3, HBD 1, PSA 22.27, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: XQGSBOFYHAGDTA-DTXPUJKBSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 730.96, ALogP 4.5, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ncccn12
InChIKey: XKKQLAGSNYHIOC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.83, ALogP 2.39, HBA 6, HBD 0, PSA 53.74, QED 0.67
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(O)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: ZNEMVAIJPJJSGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 527.03, ALogP 5.67, HBA 8, HBD 3, PSA 118.95, QED 0.18
Compound (SMILES): COc1ccccc1Nc1nc(-c2cnc3ccccn23)cs1
InChIKey: XRKBXMDFJSWCQP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 322.39, ALogP 4.21, HBA 6, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: IYRNXBUJKWSULK-DUXKGJEZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 494.04, ALogP 5.05, HBA 6, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Cl.O=C1OC(CCCN2C[C@H]3C[C@@]3(c3ccc(Cl)c(Cl)c3)C2)c2ccccc21
InChIKey: VZSXJGKZFRGUSZ-NLACPILISA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 33.61 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.32, ALogP 5.26, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCc3nnn[nH]3)C2)c(OC(F)F)n1
InChIKey: LMPPWSKVZUXDOM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 471.51, ALogP 3.06, HBA 7, HBD 2, PSA 108.92, QED 0.49
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2ncc(C(F)(F)F)nc21
InChIKey: BTBRBTRLCBPEQY-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 359.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 471.44, ALogP 3.2, HBA 8, HBD 2, PSA 115.09, QED 0.46
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)N(C)c3cc(B(O)O)cc(C(=O)NC(C)C)c3)nc2c1
InChIKey: MFTIDNSGWLRNKY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.29
Compound (SMILES): CCOC(C)n1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2OC)C(=C(C)C)C(=O)N3)cn1
InChIKey: FHYHSPWSEMRJCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.59, ALogP 4.66, HBA 7, HBD 2, PSA 111.55, QED 0.44
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)Nc3ccc(Cl)cc3)O5)cc(C)cc2n1
InChIKey: BRJOKVVMZXHTHT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 583.45, ALogP 6.92, HBA 9, HBD 1, PSA 104.69, QED 0.24
Compound (SMILES): O[C@H](CNc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: WGNHFGLWDANFBX-OAQYLSRUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ncco4)nc3)nc(-c3ccc(N)nc3)nc21
InChIKey: JNCKNVLRCXCYFJ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.45, ALogP 3.15, HBA 10, HBD 2, PSA 133.46, QED 0.43
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)N1CCN(CC)CC1)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: SXVOLENLLLYQTQ-KDCMYUDXSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 404.51, ALogP 2.52, HBA 6, HBD 0, PSA 71.61, QED 0.31
Compound (SMILES): O=C(NC1(C(=O)Nc2cccc(C(F)(F)F)c2)CCCCC1)Oc1ccccc1
InChIKey: KCLZDQUZSFVDGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 393.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 406.4, ALogP 5.14, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1F)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: RGOVWZUTBWNIHD-AKSVVZABSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1854.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HOPASPVJSVNYHG-FHCHVZBUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 3641.13
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCNS(N)(=O)=O)C2)c(OC(F)F)n1
InChIKey: VSWWTLMTEHCBQI-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 497.57, ALogP 2.1, HBA 6, HBD 3, PSA 126.65, QED 0.46
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)N[C@H]4CCOC4=O)CC[C@]3(C)CC[C@]12C
InChIKey: XQNFCTNWAITQNG-CPKSEDGTSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 548.72, ALogP 5.98, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: WVVTYRJFCHWOPA-SJADDYIKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 799.97, ALogP 5.72, HBA 7, HBD 5, PSA 159.88, QED 0.15
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCNC1
InChIKey: QUYSDNMRBIJUBA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.58, ALogP 3.98, HBA 7, HBD 3, PSA 79.17, QED 0.55
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1cccnc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: YSICWLPFZIMPSR-KKFDQILXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 538.65, ALogP 1.74, HBA 7, HBD 3, PSA 153.52, QED 0.46
Compound (SMILES): COC(=O)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)c(F)c2)C1
InChIKey: QDHKOTXQLUGMQY-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 608.54, ALogP 3.59, HBA 7, HBD 3, PSA 143.14, QED 0.29
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LWAOKJXRYBDGOH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 542.67, ALogP 4.41, HBA 8, HBD 2, PSA 110.91, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: WUTHTKJKPXKNOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 401.44, ALogP 1.66, HBA 5, HBD 3, PSA 127.59, QED 0.66
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1SCC(=O)NC1CC1
InChIKey: FJKMXPJYJSQYJB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.64, ALogP 5.06, HBA 6, HBD 2, PSA 80.56, QED 0.43
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1/C=N/N=C1\NC(=O)C(CC(=O)O)S1
InChIKey: REDHNRDNFAPMGP-REZTVBANSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal GST-tagged full length human PIM2 (1 to 311 residues) expressed in baculovirus expression system using S6K2 peptide as substrate at 1 uM in presence of ATP by Mobility shift assay
Measurement: IC50 = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 349.41, ALogP 2.22, HBA 6, HBD 3, PSA 111.35, QED 0.56
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3cncc3C2)c2nc(C)c(C)nc21
InChIKey: MFCFWFLWKHYDTB-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 431.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(CCc2sc(N)nc2C(=O)O)cc1
InChIKey: KIFLSFIPGOMVMO-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 19130 nM (pChEMBL 4.71999979019165)
Descriptors: MW 304.42, ALogP 3.51, HBA 4, HBD 2, PSA 76.21, QED 0.91
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCNCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: KUORPRSMIKJHFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 516.56, ALogP 2.1, HBA 10, HBD 3, PSA 133.84, QED 0.43