lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Nc2cccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c2OC)c1
InChIKey: ILDCWBSIAGCHHJ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 484.57, ALogP 4.65, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIKey: RSNDESFUJYJZCD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 using Biotin- FLT3 (Tyr589) peptide as substrate preincubated for 5 mins followed by ATP/substrate addition and measured after 30 mins
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 371.78, ALogP 4.8, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1ccc(OCCCCC(=O)Nc2ccc3c(c2)cc(C)c(=O)n3C)cc1
InChIKey: XYUDJKAHHUJQBC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)Lys-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 558.64, ALogP 4.77, HBA 8, HBD 4, PSA 130.92, QED 0.11
Compound (SMILES): NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: DTCMONXKIUJLND-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 335.41, ALogP 2.71, HBA 4, HBD 2, PSA 87.9, QED 0.77
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: LGZHIHYGDVRNOP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.62, ALogP 4.23, HBA 7, HBD 1, PSA 75.02, QED 0.44
Compound (SMILES): N#Cc1nn(C(=O)c2ccccc2)c2ncccc12
InChIKey: PYOQKWGRBUQSNT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 248.25, ALogP 1.99, HBA 5, HBD 0, PSA 71.57, QED 0.66
Compound (SMILES): C#CCN1CCC(COC(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: UWGQVPIXFJKBAU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 314.43, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: NEXJVRPYTRBUSR-IHZBLBIESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 725.85, ALogP 0.34, HBA 7, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2F)CC1
InChIKey: NHAPVTICMSFRIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.48, ALogP 3.97, HBA 3, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): Nc1nc(N)c2nc3c(ccc4ccccc43)nc2n1
InChIKey: DHGUFUVSUAYZAH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 262.28, ALogP 1.89, HBA 6, HBD 2, PSA 103.6, QED 0.37
Compound (SMILES): CCCCN(c1nc2c(C(=O)O)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: LHUWOECVTIEYFV-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.54, ALogP 5.74, HBA 7, HBD 2, PSA 121.03, QED 0.27
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: JYGHIHQUUSIMSX-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.51, ALogP 3.06, HBA 6, HBD 3, PSA 103.01, QED 0.53
Compound (SMILES): C#CCN1CCC(O)CC1
InChIKey: CEUZTHSDJADUSJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 139.2, ALogP 0.08, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O)C(C)(C)C)C(C)(C)S
InChIKey: HLOPTVZFIWYIPW-BMWUWKSTSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-22 probe by fluorescence polarization based competition assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1630.03
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3cc(Cl)c4oc(=O)cc(C)c4c3)CC2)cc1
InChIKey: FKEPVYCCTGOOTM-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 535.04, ALogP 4.99, HBA 7, HBD 1, PSA 75.38, QED 0.32
Compound (SMILES): CCN(C)C(=O)OCC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: JTNNREFXLZRASL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.45, ALogP 2.95, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(C)COc1ccc(-n2cnc(C(=O)O)c2)cc1C#N
InChIKey: LNVLNGIGNMMDCV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 285.3, ALogP 2.48, HBA 5, HBD 1, PSA 88.14, QED 0.91
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: VJMMUYLWFOHBSY-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 311.3 nM (pChEMBL 6.510000228881836)
Descriptors: MW 412.5, ALogP 3.31, HBA 7, HBD 2, PSA 106.56, QED 0.39
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccco2)cc1
InChIKey: LWCWWDARQBRUKC-LGJNPRDNSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 488.53, ALogP 3.66, HBA 9, HBD 3, PSA 144.46, QED 0.28
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(C3CC3)cn2)cn1
InChIKey: RMLMGTBZCLAAPL-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 351.41, ALogP 1.76, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIKey: RULYTWZQUBQYFX-NQTIFDCTSA-N
Target: Fibroblast growth factor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92915
Assay: Binding affinity to human recombinant FGF14 expressed in Escherichia coli BL21 assessed as dissociation constant by SPR analysis
Measurement: Kd = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 702.93, ALogP 4.04, HBA 8, HBD 3, PSA 160.21, QED 0.22
Compound (SMILES): Cc1cccc(/C=C/[N+](=O)[O-])c1
InChIKey: YYYVODQGPSIUNS-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 163.18, ALogP 2.24, HBA 2, HBD 0, PSA 43.14, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: KRFXHZLZCMFNEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.94, ALogP 1.43, HBA 5, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)OC2
InChIKey: HLCZIGFLGPKWJH-YIXHJXPBSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.45, ALogP 5.31, HBA 5, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): C#CCN(C)CCCCCOc1ccc(C(C)=O)cc1OC
InChIKey: GKZXVWFVQHNFOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 303.4, ALogP 3.01, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4Cl)cc3)ccnc2cc1OCCCCCCC(=O)NO
InChIKey: VKGGJVJUQLQSLO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 148.49 nM (pChEMBL 6.829999923706055)
Descriptors: MW 647.05, ALogP 8.19, HBA 7, HBD 4, PSA 131.04, QED 0.07
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: ORUHWUYSRMXNSJ-AGVBWZICSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1176.43
Compound (SMILES): C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1
InChIKey: QPLSTCRVOIXXRB-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 452.96, ALogP 4.48, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: KIKQRWOHJKBLLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 440.91, ALogP 5.16, HBA 4, HBD 3, PSA 87.63, QED 0.41
Compound (SMILES): CC(C#Cc1cncc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: JGLACJKHPSFQGX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.36, ALogP 2.54, HBA 4, HBD 3, PSA 108.55, QED 0.41
Compound (SMILES): CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O
InChIKey: SAZVRXTVWZAHBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 475.59, ALogP 3.38, HBA 7, HBD 3, PSA 97.28, QED 0.39
Compound (SMILES): O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)C(=O)N1
InChIKey: WLUDDJLIMNXLSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of 5-carboxyfluorescein-labeled PBD-binding peptide from PLk1 PBD (unknown origin) expressed in bacterial expression system incubated for 10 mins by fluorescence polarization assay
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 372.38, ALogP 2.35, HBA 5, HBD 2, PSA 93.09, QED 0.54
Compound (SMILES): Br.CC1N=C(N)N=C(N)N1OCCCOc1cccc(Cl)c1Cl
InChIKey: IXKVSTDHEFIAIY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.22, ALogP 1.98, HBA 7, HBD 2, PSA 98.46, QED 0.77
Compound (SMILES): O=C(Cn1c(CCNS(=O)(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: HJPTWQSPMIUUCE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.59, ALogP 3.68, HBA 5, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): CN1CCN(c2nc3ncc(C(F)(F)F)cc3n3cnnc23)CC1
InChIKey: QYLPXOBUJFBVNW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.31, ALogP 1.44, HBA 7, HBD 0, PSA 62.45, QED 0.67
Compound (SMILES): CCCCCCn1nc(CCc2c[nH]c3ccc(OC)cc23)oc1=O
InChIKey: GCAOWOJBFYEKNX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 3.69, HBA 5, HBD 1, PSA 73.05, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: JJLWDJAUAHXDSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 559.62, ALogP 2.88, HBA 10, HBD 1, PSA 137.18, QED 0.32
Compound (SMILES): Cc1cnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: ONRKNSNGPVHLCY-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.34, ALogP 1.98, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)c1
InChIKey: WTXXRWMSPYJIAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 366.33, ALogP -1.05, HBA 8, HBD 2, PSA 145.73, QED 0.6
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1
InChIKey: ZJCVMKKAPWXWHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 288.39, ALogP 1.81, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): Cc1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)cc1C(=O)O
InChIKey: UPVUGQPVGJHADN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.55, ALogP 5.97, HBA 3, HBD 2, PSA 86.29, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C)cc4n3)C2)cc1
InChIKey: SOLCFLIAEVHGHM-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.78, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): N#Cc1cccc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CNCCO)c1
InChIKey: ZUVJBCQJJANNIW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 572.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.6, ALogP 5.09, HBA 5, HBD 2, PSA 85.59, QED 0.31
Compound (SMILES): N#CCCn1nc(-c2ccc(-c3ccccc3)cc2)oc1=S
InChIKey: JVDKPEIWDCHHAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondrial MAO-A using [14C]-5-HT as substrate by radioassay method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.38, ALogP 4.45, HBA 5, HBD 0, PSA 54.75, QED 0.67
Compound (SMILES): Cc1cccc(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c1
InChIKey: NERBFWPZZNGFFV-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 535.74, ALogP 5.11, HBA 5, HBD 1, PSA 62.61, QED 0.37
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)ncn3CC2CC2)cc1
InChIKey: SODIMCQABALFOL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 294.36, ALogP 3.59, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CCN4CCOC5(CC4)CCN(c4ccc6c(c4)CN(C4CCC(=O)NC4=O)C6=O)CC5)CC3)nc2)N1CC(C)(C)F
InChIKey: LRCKXZMRGJWXQI-GNDFOHGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 860.09, ALogP 6.17, HBA 10, HBD 2, PSA 130.24, QED 0.19
Compound (SMILES): CN1CCCC[C@H]1c1ccc(-c2cccnc2)nc1
InChIKey: TZRDBHMKTWECOV-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as substrate by Ellman's colorimetric method
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 253.35, ALogP 3.3, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): CN1CCC[C@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: ZNBIDBZCIOXZIT-QUUZBISYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.61, ALogP 5.99, HBA 4, HBD 2, PSA 52.93, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: MJFOXQCQBYBIJN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 438.53, ALogP 3.66, HBA 6, HBD 3, PSA 114.18, QED 0.43
Compound (SMILES): COC1CCN(c2cc(C(=O)NCC3CC3)nc(N(C)CCc3ccccc3)n2)C1
InChIKey: WZRWLIRHXZPMNX-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.53, ALogP 2.52, HBA 6, HBD 1, PSA 70.59, QED 0.69
Compound (SMILES): COc1ccc(OCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: XIECWMOPTHOIKC-VGSCBBJJSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 636.73, ALogP 2, HBA 14, HBD 4, PSA 210.24, QED 0.15
Compound (SMILES): CCCN(C)C(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: XGMSLFYWPZACRT-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 489.58, ALogP 4.25, HBA 8, HBD 3, PSA 116.68, QED 0.38
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)n2nc(N)c3c(-c4cccc(NC(=O)Nc5cccc(C(C)C)c5)c4)cccc32)C(C)(C)C)cc1
InChIKey: OBCUABBSQSEGRO-XVODFSIUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1066.43
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
InChIKey: CEXAOWKXZWCKDY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 609.63, ALogP 7.54, HBA 8, HBD 2, PSA 119.24, QED 0.19
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIKey: AAWYAFMPUFDEST-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 383.26, ALogP 4.45, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCN)C(=O)NCc1ccccc1)c1sccc1C
InChIKey: KFCRYPYOVFYCOT-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.7, ALogP 5.21, HBA 5, HBD 2, PSA 58.36, QED 0.41
Compound (SMILES): NC(=O)C(SCc1ccc(F)cc1)c1ccccc1
InChIKey: AAEDCJSUZHZHSB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.35, ALogP 3.29, HBA 2, HBD 1, PSA 43.09, QED 0.91
Compound (SMILES): [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)c1ccc(CN2CCN(C(=O)n3ccnn3)CC2)cc1)C(N)=O
InChIKey: TYEAHQVFKJKULY-QHCPKHFHSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-Rh binding to ABHD6 in mouse brain cytosolic fraction preincubated for 1 hr followed by FP-Rh addition and measured after 1 hr by SDS-PAGE analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 581.68, ALogP 1.8, HBA 9, HBD 3, PSA 204.31, QED 0.12
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4cc[nH]n4)c3)cc21
InChIKey: JPEQOMCBKYQUBH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 375.43, ALogP 3.42, HBA 3, HBD 3, PSA 90.12, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(c2ccccc2)CC1)C(=O)NC1(C#N)CC1
InChIKey: AGYVVSFEHFJIEI-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.44, ALogP 2.42, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FGRQTONEROKGAK-DJXNDAQLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1183.44
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(F)cc2)CC1
InChIKey: ATPPLJJWYWCGHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: XC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 460.58, ALogP 2.62, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: JEGFRLPVXLIISK-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 2.11, HBA 6, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(N)c(C(C)C)c1
InChIKey: LRRLSPWIANDUIN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at TRbeta (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 327.42, ALogP 4.06, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: NRYDRXBZNCFHII-SFTDATJTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 503, ALogP 6.26, HBA 5, HBD 1, PSA 70.84, QED 0.35
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCNCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: ZILKTDJCFGYUHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 598.01, ALogP 5.14, HBA 9, HBD 3, PSA 134.55, QED 0.13
Compound (SMILES): NC(=O)c1[nH]c2c(Cl)cccc2c1-c1ccccc1
InChIKey: GIMHKOYVEFQWGW-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.72, ALogP 3.59, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: IERKXCAWBBUKSJ-IIZANFQQSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1000.13
Compound (SMILES): CC(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: DDRQPHMRUZIVFA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 566.56, ALogP 6.71, HBA 7, HBD 3, PSA 109.36, QED 0.19
Compound (SMILES): COc1cccc(Cc2cc(N3CCc4c(C(=O)NCCO)cccc43)ncn2)c1
InChIKey: HBQOBOFTIDPSBT-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.47, ALogP 2.49, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)ccc1=O
InChIKey: KQTDPXIZHXEQIF-HHHXNRCGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 554.63, ALogP 4.35, HBA 9, HBD 1, PSA 98.3, QED 0.33
Compound (SMILES): C/C(=N\NC(N)=O)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: ZQEHZAHAGRPBGR-GIJQJNRQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.48, ALogP 1.23, HBA 9, HBD 3, PSA 157.25, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3c(-c4nc[nH]n4)sc(N4CCOCC4)c3C#N)cc2)cc1
InChIKey: XFCXAWJIEAOPLX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 485.57, ALogP 4.86, HBA 7, HBD 3, PSA 118.96, QED 0.37
Compound (SMILES): Cc1ccc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c12
InChIKey: XRGBRMAUUSERJQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.74, ALogP 4.71, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): CC(C)(CO)CNC1=NC(=O)/C(=C/c2csc(-c3cccc(OC(F)(F)F)c3O)n2)S1
InChIKey: YKSKHNGTTPBMGS-MLPAPPSSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 473.5, ALogP 3.99, HBA 8, HBD 3, PSA 104.04, QED 0.55
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2-c2cncc(C(=O)NCCCN3CCCC3)c2)CC1
InChIKey: CNWGYVPKCHOGKT-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 579.75, ALogP 3.66, HBA 6, HBD 3, PSA 110.59, QED 0.25
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(F)cc3)ccn2)ccn1
InChIKey: HJQWPLBBUAVDBM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 445.5, ALogP 5.58, HBA 7, HBD 2, PSA 85.09, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FZOSLMRWDYAWTJ-KMHMEVCASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 4808.58
Compound (SMILES): CN(CC1CCCCC1)[C@H]1CCC[C@]2(C1)OCCc1ccccc12
InChIKey: ZOETUKRSCRQYLX-RBBKRZOGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig brain sigma 1 receptor incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 327.51, ALogP 4.91, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CC(c2ccccc2)CC3)COc2ccccc21
InChIKey: RQZNFZNVDKYFPX-CVMIBEPCSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.48, ALogP 2.84, HBA 4, HBD 2, PSA 87.32, QED 0.69
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: MOMFQUPSTUUCIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 559.75, ALogP 6.87, HBA 6, HBD 3, PSA 92.71, QED 0.2
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cc(C3CC3)nn2C)n1
InChIKey: GAGJIJAVUXXZMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 3.18, HBA 7, HBD 2, PSA 102.55, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIKey: GWKPHIATJBPVLJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.42, ALogP 4.74, HBA 3, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c([C@H]4COC(C)(C)C4)nc23)ccn1
InChIKey: PETJVBHONPBYQW-CYBMUJFWSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 354.41, ALogP 3.09, HBA 7, HBD 0, PSA 70.77, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1cccc(O)c1.Cl
InChIKey: BNBAKKFJLAOVAI-BDQAORGHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of Tryptophan hydroxylase 1 (unknown origin) incubated for 4 hrs by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.45, ALogP 3.74, HBA 7, HBD 3, PSA 131.7, QED 0.4
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1
InChIKey: FLPYPLOUBUDQFA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 364.53, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC23CCC3)n1
InChIKey: QSLRLRWDYRBXAF-CYBMUJFWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 447.49, ALogP 2.44, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): CC(=O)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: UQLJOCVXNSMXKB-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 9318 nM (pChEMBL 5.03000020980835)
Descriptors: MW 281.27, ALogP 3.34, HBA 4, HBD 1, PSA 88.89, QED 0.45
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(N)cn3)oc12
InChIKey: HOIMGSMLKYBLLG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2CO)cc1)c1ccccc1
InChIKey: QJHPTZBAXQZOSF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 373.5, ALogP 5.57, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccc(C)cc2)CC1)c1ccc(F)cc1
InChIKey: QHCCAGACKHOPDG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.52, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): COc1cc(C(=O)N2CCN([C@H]3CC[C@@H](C(C)(C)C)CC3)CC2)ccc1O
InChIKey: AQKVUGBGWJWVFO-HDICACEKSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction in Cd2+ influx by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.53, ALogP 3.76, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): CC(C)(O)c1coc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: ZVZQUCHTKITPKI-MDZDMXLPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.53, ALogP 3.61, HBA 5, HBD 3, PSA 108.64, QED 0.67
Compound (SMILES): CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CC(N)=O)C(N)=O
InChIKey: BBWQAECBEWIJLD-HRKOECRMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 880.02, ALogP 0.03, HBA 10, HBD 12, PSA 335.53, QED 0.04