lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccccc3F)c2=O)CC1
InChIKey: NWKNNVSPNNEUQY-UEDWGHLCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NVVAHCDYBZXBLB-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 961.26, ALogP 8.12, HBA 6, HBD 4, PSA 157.02, QED 0.06
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: XEBLYMQXQWZRAQ-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.44, ALogP 3.46, HBA 6, HBD 2, PSA 99.36, QED 0.79
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(/C=C/c3ccc(OCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCN4CCC(Oc5ccccc5Cc5ccccc5)CC4)C(N)=O)cc3)=[N+]1[B-]2(F)F
InChIKey: JKMVAXNZPXEDRN-ZMRYOQFXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1205.23
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCC(=O)N1CCNCC1)C(=O)N2.Cl
InChIKey: CWQOCFMQURTRFV-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 433.47, ALogP 1.64, HBA 7, HBD 3, PSA 104.29, QED 0.5
Compound (SMILES): CN(CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C1CCCCC1
InChIKey: NUPMLNPDMCSAMD-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 587.73, ALogP 6.5, HBA 5, HBD 2, PSA 79.26, QED 0.31
Compound (SMILES): CCC(C)C1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: USDOYFQDHIMGBQ-NUXCVKLASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD (T225 to T462 residues) expressed in HEK293 cells incubated for 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 370.58, ALogP 7.41, HBA 1, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): O=C(C1CCCC1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: UOJGGUOATOUZIG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 453.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.57, ALogP 4.91, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc4cccnc43)[C@H](C)C2)cn1
InChIKey: RYGFAGJTSJALSV-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 531.56, ALogP 4.1, HBA 9, HBD 0, PSA 89.27, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HJAKJZZLQCBSLW-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.48, ALogP 6.16, HBA 7, HBD 3, PSA 98.41, QED 0.21
Compound (SMILES): COc1ccc(CCOc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2OC)cc1OC
InChIKey: QORCTIWVCPEZSB-XBXARRHUSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 450.49, ALogP 4.64, HBA 7, HBD 2, PSA 94.45, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: FIIBXACVTMSUOG-SLNLPEDUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 819.02, ALogP 3.07, HBA 8, HBD 6, PSA 192.19, QED 0.07
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(C)cc32)cc1
InChIKey: OMBRCPAADNUBFL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 383.5, ALogP 5.07, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): O=C(CCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VCSLNTQIOHQKAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HCT-116 cells transfected with TOPFlash luciferase reporter plasmid assessed as reduction in TCF/LEF transcriptional activity
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 443.86, ALogP 6.47, HBA 2, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccccc2Cl)cc1
InChIKey: QFNKLXCANDYHLS-YVLHZVERSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 351.82, ALogP 2.9, HBA 4, HBD 2, PSA 87.63, QED 0.66
Compound (SMILES): CNCCc1ccc(O)cc1
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 151.21, ALogP 1.15, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2C[C@@H](N)[C@H](F)C2)c1
InChIKey: WBNMUAMVUMUFII-RTBURBONSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.44, ALogP 3.79, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccccc2O)cc1
InChIKey: NCFXSZDDQIPZIB-YBEGLDIGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 333.37, ALogP 1.95, HBA 5, HBD 3, PSA 107.86, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2CN2CCOCC2)c(OC)c1
InChIKey: HCUHHLRTYPPVLV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 505.66, ALogP 3.92, HBA 8, HBD 0, PSA 54.71, QED 0.48
Compound (SMILES): CCNC(=O)c1nc(-c2ccc(CN(C)C)cc2)cnc1N
InChIKey: AZEOLEFTUYVGMY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 299.38, ALogP 1.54, HBA 5, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccc(F)cc32)/Nc2ccccc2/1)NC1CCNCC1
InChIKey: LZBMYQXCUCSISJ-MJDDTXSZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 435.46, ALogP 2.2, HBA 6, HBD 4, PSA 103.85, QED 0.44
Compound (SMILES): CC1(C)c2cc(N3CC4(COC4)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: FOORTUZRHZKYIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 530.62, ALogP 5.72, HBA 6, HBD 0, PSA 64.8, QED 0.31
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(C3CCCC3)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: BBXFMTCONHYKGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 680.27, ALogP 7.52, HBA 10, HBD 1, PSA 107.81, QED 0.23
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BVCZJCJOIUJKBF-NRFANRHFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.44, ALogP 4.99, HBA 4, HBD 2, PSA 77.39, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)COCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: LPBCXLFTEVKRIT-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1091.4
Compound (SMILES): CC[C@H](C)[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](CCC(N)=O)NC(=O)CNC(=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](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MRQMBNHPCUDXNE-XHFWXOQVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3235.66
Compound (SMILES): O=C(C[C@H](CCN1CCCC[C@H]1C(F)(F)F)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: SSPPVOCTQFFBFS-IDISGSTGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 627.67, ALogP 6.65, HBA 5, HBD 2, PSA 79.26, QED 0.29
Compound (SMILES): C[C@@](O)(CNC(=O)c1nc(-c2ccc(CN3CCOCC3)cc2)cnc1N)C(F)(F)F
InChIKey: VRLXXVCKJUSENY-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 439.44, ALogP 1.6, HBA 7, HBD 3, PSA 113.6, QED 0.63
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(CCC#N)c3)c2n1)c1cc(F)ccc1F
InChIKey: KWYPNXYPWUYRRH-CYBMUJFWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.4, ALogP 3.96, HBA 7, HBD 1, PSA 83.83, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)C(N)=O
InChIKey: FMLNXCFZUQNEQM-BMJBYNBDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1166.17
Compound (SMILES): Fc1ccc(N2CCCCC2)c(NC(=S)c2ccncc2)c1
InChIKey: VRKZHYSJZOUICG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.42, ALogP 4, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: SXLUECWAPXFDGD-RKQBMHSKSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Binding affinity to full length recombinant salmonella enterica threonyl-tRNA synthetase assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 637.52, ALogP 2.69, HBA 8, HBD 5, PSA 168.44, QED 0.18
Compound (SMILES): CN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)cc2C1
InChIKey: XCTHZVUJRUQEGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full-length recombinant wild-type human BTK (Ala2 to Ser659 residues) expressed in baculovirus infected insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 564.65, ALogP 3.01, HBA 11, HBD 2, PSA 121.64, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCN3CCCc4ccccc43)CC2)cc1
InChIKey: AMXXNVVMDOOFQP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 335.5, ALogP 3.65, HBA 3, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1
InChIKey: ZSVXKCSZMLMPBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 4.01, HBA 5, HBD 2, PSA 71.17, QED 0.6
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: HOEUFIGPLAGCMD-COCZKOEFSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1086.99
Compound (SMILES): CC(C)[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: SKMKYCZTOXYGQP-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 565.58, ALogP 2.78, HBA 8, HBD 3, PSA 151.79, QED 0.4
Compound (SMILES): CN(CCC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N
InChIKey: BNNLHOZYSHQGCR-VJBWXMMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]deltorphin-II from mouse spinal cord DOP measured after 60 mins by liquid scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 611.7, ALogP -0.8, HBA 7, HBD 10, PSA 259.84, QED 0.06
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: DICMSESOTHCHTP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.57, ALogP 2.88, HBA 4, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): C#C[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NQCIYSQGPLPCBF-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.66, ALogP 6.12, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1cc2ccccc2s1
InChIKey: KNOMOFUTFGBVBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.86, ALogP 5.27, HBA 2, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c(C)c1
InChIKey: OAKDCYWBXLUPQD-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CCCCc1sc(C2CCN(Cc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: AVDWBSJHFJGZCW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 581.18, ALogP 9.33, HBA 5, HBD 1, PSA 64.94, QED 0.19
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(F)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: YXVFQNYDVJCUGZ-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cells assessed as beta arrestin 2 recruitment potency by luciferase based NanoBiT assay
Measurement: EC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 578.63, ALogP 1.82, HBA 11, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCc1cn(Cc2ccc(Oc3ccccc3)cc2F)nn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: RZLGHTUEKVZIMB-UFSHPFNLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Myc-tagged PLK2 PBD (unknown origin) expressed in HEK293T cells using 5CF-GPMQTSpTPKNG-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 998.02, ALogP 0.99, HBA 15, HBD 8, PSA 324.55, QED 0.03
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2(C)CC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: PPOKAKSETFBBEQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 406.45, ALogP 3.43, HBA 7, HBD 2, PSA 111.03, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: SZHGHMCALZYNQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.79, HBA 5, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: AUWUXQSTBMRGEC-PTGPVQHPSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human full length recombinant GST his-tagged PRMT3 (2 to 531 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 43410 nM (pChEMBL 4.360000133514404)
Descriptors: MW 622.64, ALogP 0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)O)n2)cc1
InChIKey: DBJHDAUCEOBOBM-AWEZNQCLSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat aorta assessed as vasorelaxation by Organ bath assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 358.4, ALogP 2.48, HBA 7, HBD 4, PSA 129.13, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: WOIPMRMTVUNZQC-VNUPBNHGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 774.96, ALogP 3.46, HBA 7, HBD 5, PSA 171.96, QED 0.1
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N(C)CCN(C)C
InChIKey: SHKYEIWKYAHKMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 654.6, ALogP 6.21, HBA 9, HBD 1, PSA 98.16, QED 0.18
Compound (SMILES): Cc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UIAHCOHBWXFDIK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 581.18, ALogP 9.12, HBA 5, HBD 1, PSA 64.94, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: SVEAIJTXNTWBCP-PXQJOHHUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 778.96, ALogP -5.15, HBA 14, HBD 14, PSA 372.09, QED 0.03
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(NC)nn23)c1
InChIKey: CFVGWOKKNFJXBH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 362.4, ALogP 1.59, HBA 8, HBD 2, PSA 102.03, QED 0.57
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N3)c2)cn1
InChIKey: YMJXPRAOJWHLBN-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human APP with Swedish and London familial AD mutation
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.46, ALogP 2.11, HBA 7, HBD 3, PSA 134.13, QED 0.61
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cn1
InChIKey: SKCJIWIZWSBRBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified human HDAC1 using Ac-Leu-Gly-(e-Ac)Lys-AMC by fluorometric HDAC assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 600.63, ALogP 6.39, HBA 6, HBD 2, PSA 115.35, QED 0.2
Compound (SMILES): N#Cc1ccc(COc2ccc3nc(C(=O)N4CCNCC4)ccc3c2)cc1
InChIKey: KUNDOFRNYJIMMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 372.43, ALogP 2.73, HBA 5, HBD 1, PSA 78.25, QED 0.76
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(-c3ccccc3)ccc2C1O
InChIKey: NUTNFGZHQLFKOZ-FOWTUZBSSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.35, ALogP 3.73, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C(F)F)c3)c2n1)c1cc(F)ccc1F
InChIKey: MAURBBXNZVQFLW-SNVBAGLBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 390.34, ALogP 4.44, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCc2c(O)cccc21
InChIKey: SGBVYCVSWPQDFL-ACCUITESSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 250.3, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)CN(C)c2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: YETXNDAITJSBCX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 3839 nM (pChEMBL 5.420000076293945)
Descriptors: MW 431.35, ALogP 2.93, HBA 6, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): CC1c2cc(Oc3ccccc3)ccc2N=C(N)N1CCCC(=O)N(Cc1cnn(C)c1)C1CCCCC1
InChIKey: HRNZSFVTHWIMHE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 in human SH-SY5Y cells using fluorogenic 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-ArgLys(2, 4-dinitrophenyl)-Arg-Arg-NH2 as substrate measured every 5 mins for 120 mins by WCA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 514.67, ALogP 5.68, HBA 7, HBD 1, PSA 88.98, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)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](C)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)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YTUBAXJNDJURIY-DEGFCSBOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using GST-c-jun (1-221) as substrate by scintillation counter analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2623.2
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CCC5)cc4)cc3c21
InChIKey: OLKSCWBVRFPFNV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human A549 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation by In-Cell-Western assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 474.57, ALogP 3.03, HBA 7, HBD 2, PSA 93.42, QED 0.41
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccccc1)C2)c1ccccc1
InChIKey: IVBOAHALWBGVEJ-OICSWZIXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 319.45, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)ccc21
InChIKey: STRFQTSPMDQIAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 456.53, ALogP 4.29, HBA 5, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): C#Cc1nc(/C=C/C=C/C(=O)NO)cs1
InChIKey: NHXGMOTURBJIGL-GGWOSOGESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal his6-tagged human recombinant HDAC2 (1 to 488 residues)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 220.25, ALogP 1.2, HBA 4, HBD 2, PSA 62.22, QED 0.26
Compound (SMILES): Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cnn(C(F)F)c4)c3n2)c1
InChIKey: QVTJCZDMWVSVCF-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.38, ALogP 4.61, HBA 6, HBD 0, PSA 51.25, QED 0.46
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(=O)N4CCN(CC(F)F)CC4)cc3)c21
InChIKey: JRJOXBSULSBNJU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 528.51, ALogP 3.36, HBA 6, HBD 2, PSA 90.46, QED 0.46
Compound (SMILES): O=C(CN[C@@H]1C[C@H]1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC2(CCNC2)CC1
InChIKey: AOUYVKAMPAJOPE-GHTZIAJQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.53, ALogP 3.13, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(Oc4ccccc4)nn23)c1
InChIKey: GUAMECUKAAOVCU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2648 nM (pChEMBL 5.579999923706055)
Descriptors: MW 425.45, ALogP 3.34, HBA 8, HBD 1, PSA 99.23, QED 0.46
Compound (SMILES): COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIKey: PUWKGIFUJCSXAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.39, ALogP 4.18, HBA 7, HBD 3, PSA 105.07, QED 0.45
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@@H](Cc1ccc(F)cc1)C2)c1ccccc1
InChIKey: KSQMGWVHHXRWKF-XGARDCMYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.45, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: OXFMICNRYYAEKQ-CXNSMIOJSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1119.03
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(-c3ccccc3)c2)n1
InChIKey: AXMYVKWQCWGHAI-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.45, ALogP 3.75, HBA 5, HBD 2, PSA 92.67, QED 0.53
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: MVDJPUVLCKJATA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.48, ALogP 4.88, HBA 4, HBD 1, PSA 50.38, QED 0.5
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)c2cc1OC
InChIKey: YKDCWZQOYSBNAE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 554.74, ALogP 5.75, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: AWIHTKADQXTASI-NTISSMGPSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.43, ALogP 1.19, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: ROYWTEVOUXCCBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 20.98 nM (pChEMBL 7.679999828338623)
Descriptors: MW 312.78, ALogP 2.31, HBA 4, HBD 3, PSA 92.42, QED 0.81
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIKey: BQSIRVPTCKHWKR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 308.77, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O
InChIKey: JXKAIXFVQPGJHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of pBTK in human whole blood
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 433.56, ALogP 3.23, HBA 7, HBD 1, PSA 79.18, QED 0.62
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(-c3nccs3)nc3ccccc32)cc1
InChIKey: PTWKTTWLFXOLPM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 588.76, ALogP 7.04, HBA 8, HBD 1, PSA 103.18, QED 0.17
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4F)CC3c3ccc(F)cc3)cc2)S1
InChIKey: VGHMSLZMRYYKFP-BHGWPJFGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.52, ALogP 5.18, HBA 6, HBD 1, PSA 88.07, QED 0.44
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(F)c1
InChIKey: QGZBFJWFSOJKDU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 408.46, ALogP 3.9, HBA 4, HBD 2, PSA 101.73, QED 0.53
Compound (SMILES): CCc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(S(N)(=O)=O)c1
InChIKey: MFDUTXMPNQGZAQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 418.52, ALogP 4.32, HBA 4, HBD 2, PSA 101.73, QED 0.5
Compound (SMILES): COc1ccc2c(CO)cn(C)c2c1C(=O)NCC(F)(F)F
InChIKey: NPNLCSOKMGDMTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 316.28, ALogP 1.97, HBA 4, HBD 2, PSA 63.49, QED 0.91
Compound (SMILES): CN(C)C(C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: ITTUMHLWRANNNK-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 320.4, ALogP 3.11, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): NCC1CN(c2c(-c3cccc(Cl)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: KUYKYNLBOTYHIY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.87, ALogP 4.62, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(Cl)ccc(OC)c1F
InChIKey: AJVITEJNDAKYPL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 524.98, ALogP 4.02, HBA 7, HBD 1, PSA 87.38, QED 0.34
Compound (SMILES): c1ccc(Cc2ccc(-c3ccnc4[nH]c5ccc(-c6ccc(N7CCN(Cc8cccnc8)CC7)cc6)cc5c34)cc2)cc1
InChIKey: OPVIRWXYXMFFSP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.76, ALogP 8.36, HBA 4, HBD 1, PSA 48.05, QED 0.2
Compound (SMILES): CCc1ccc2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1
InChIKey: QQKBNZFZFOSTFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): O=C1NCCc2c1cc(-c1ccncc1)n2Cc1ccccc1
InChIKey: SRUDZBMASYXMNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 303.37, ALogP 2.88, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(Cc5ccc(CC(=O)NO)cc5)c4)nc3c2)c1
InChIKey: BTSVXLBQIWWXQY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 595.7, ALogP 4.74, HBA 10, HBD 3, PSA 126.66, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: QOPVOGBTMQCIAB-QBOWUWCZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 975.16, ALogP 0.49, HBA 13, HBD 8, PSA 332.66, QED 0.05
Compound (SMILES): Cc1cccc(C2NC(=O)c3c(Cl)cccc3N2)c1
InChIKey: OBDBCXGMLSMARG-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His-TEV-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.74, ALogP 3.5, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NC2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOAYYEBHXUOGLH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 372.5, ALogP 3.47, HBA 4, HBD 4, PSA 118.42, QED 0.49