lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIKey: QSDGMDKMSSYMKU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 403.44, ALogP 2.23, HBA 6, HBD 3, PSA 101.16, QED 0.61
Compound (SMILES): Cc1c2c(n3c1CCCNC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: DGOVAFNEOBXFEF-AWEZNQCLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.55, ALogP 3.38, HBA 5, HBD 3, PSA 89.15, QED 0.67
Compound (SMILES): Cc1c2c(n3c1CCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIKey: WQTXERXALASGRT-GOSISDBHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.58, ALogP 3.86, HBA 5, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIKey: XIPYKUQAZQIESI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.84, ALogP 2.77, HBA 6, HBD 2, PSA 93.45, QED 0.58
Compound (SMILES): CC1=C(C(=O)OCCO)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: XERLAFZWYABQAT-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 445.4, ALogP 3.66, HBA 5, HBD 2, PSA 102.66, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCOCC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RTARVPHTCQRSDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 498.97, ALogP 4.73, HBA 6, HBD 1, PSA 84.42, QED 0.4
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2ccsc2C(=O)O)c(=O)c2cscc21)C(=O)O
InChIKey: LSNSPQPOGKSTHQ-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat GluK3 expressed in Sf9 cells
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 395.42, ALogP 0.44, HBA 9, HBD 3, PSA 144.62, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccccc2)cc1
InChIKey: BJWZXDNEKWSGQH-RUZDIDTESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 527.65, ALogP 4.12, HBA 7, HBD 0, PSA 91.46, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: RNCNPRCUHHDYPC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.39, ALogP 3.27, HBA 6, HBD 0, PSA 60.9, QED 0.51
Compound (SMILES): O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2
InChIKey: ZDINVWCJHPMIKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 307.31, ALogP 2.41, HBA 5, HBD 1, PSA 72.28, QED 0.94
Compound (SMILES): Nc1ncc2c(n1)-c1ccccc1[C@H](c1ccccc1)C2
InChIKey: BMOQBIIJPJVMDI-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant His6-tagged FGFR1 (unknown origin) expressed in Escherichia coli BL21(DE3)-RILP using peptidic substrate by ELISA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 273.34, ALogP 3.41, HBA 3, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): Nc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1
InChIKey: QPDXRVRRCIFNSL-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 507.53, ALogP 2.61, HBA 8, HBD 5, PSA 178.71, QED 0.24
Compound (SMILES): Nc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1
InChIKey: GLRZVZIDWYADTN-AWEZNQCLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 495.52, ALogP 2.38, HBA 8, HBD 6, PSA 187.5, QED 0.2
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2[nH]nc(C(C)C)c2n1
InChIKey: AOPRHEOJTUWSAR-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/cyclin E
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.46, ALogP 3.27, HBA 6, HBD 4, PSA 98.75, QED 0.5
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: FEOIBPWKGPFSTB-NDEPHWFRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.54, ALogP 3.61, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: LMMCCCKILDSFAH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.39, ALogP 1.43, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1
InChIKey: QFHBCQAIZQPRLF-SJFSSXKUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 562.67, ALogP 1.04, HBA 11, HBD 4, PSA 166.75, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
InChIKey: WVXNSAVVKYZVOE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 553.6, ALogP 6.05, HBA 7, HBD 3, PSA 123.06, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1
InChIKey: QHLVBNKYJGBCQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) in presence of [gamma-33P]ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 1.92, HBA 10, HBD 3, PSA 134.66, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)C[C@@H](C(=O)O)NC3)n1
InChIKey: CMUVVEBHULJOFP-SFHVURJKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human N-terminal his tagged native ABL1 (229 to 499 residues) expressed in Sf9 cells using ABLtide as substrate preincubated for 2 hrs followed by ATP addition and measured every 2 mins for 2.5 hrs by spectrophotometric analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.4, ALogP 5.22, HBA 5, HBD 4, PSA 108.28, QED 0.39
Compound (SMILES): Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1)C(C)C
InChIKey: AAXNCGQOXAXDOW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.65, ALogP 3.81, HBA 9, HBD 2, PSA 107.89, QED 0.47
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21
InChIKey: CTXNQOWRJIPUOM-KEHGIVTQSA-N
Target: SH3 and multiple ankyrin repeat domains protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q4ACU6
Assay: Binding affinity to His-tagged murine Shank3 PDZ domain assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 304.26, ALogP 1.83, HBA 5, HBD 3, PSA 129.77, QED 0.44
Compound (SMILES): Cn1c(=S)n(CCSc2nc3ccccc3[nH]2)c2ccccc21
InChIKey: KDPSGIFCBZTBEZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 isoform 1 by SPR
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.48, ALogP 4.38, HBA 5, HBD 1, PSA 38.54, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(C(=O)OCCCCO[N+](=O)[O-])c2)s1
InChIKey: QCXYDHYYUCXOLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.49, ALogP 0.13, HBA 12, HBD 2, PSA 210.78, QED 0.19
Compound (SMILES): NCCn1nc(-c2ccnc(-c3cnc4ccccc4c3)c2)cc1C(=O)O
InChIKey: IDPLDWUOSVSMNS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.39, ALogP 2.82, HBA 6, HBD 2, PSA 106.92, QED 0.57
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C
InChIKey: PUHJHZQYIBJCSQ-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human acidic mammalian chitinase using 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitobioside and 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitotrioside as substrate incubated for 10 mins by microplate fluorometry analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.37, ALogP -1.74, HBA 11, HBD 1, PSA 134.5, QED 0.44
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: CUCVTDOXQYMYKL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.29, ALogP 4.31, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1
InChIKey: QZIFPRRIFLBFHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.78, ALogP 0.32, HBA 8, HBD 4, PSA 143.12, QED 0.59
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIKey: KEPIKAFUZRKZMT-UHFFFAOYSA-N
Target: Endochitinase B1 (SINGLE PROTEIN), Aspergillus fumigatus
UniProt: Q873X9
Assay: Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.4, ALogP -1.73, HBA 12, HBD 0, PSA 123.64, QED 0.4
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UKXSOQVHRHLCDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 3075 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.79, ALogP 0.5, HBA 9, HBD 3, PSA 149.19, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 482.63, ALogP 4.77, HBA 5, HBD 1, PSA 72.36, QED 0.58
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)n1)CN(C(=O)NC1CCC1)C2
InChIKey: OQTGWGQVJCWDDT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 504.34, ALogP 5.33, HBA 5, HBD 2, PSA 93.37, QED 0.52
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2OCCCC(F)(F)F)nc(N)n1
InChIKey: SHQYMCWXQPPEMC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.75, ALogP 4.41, HBA 4, HBD 1, PSA 61.03, QED 0.82
Compound (SMILES): CC(F)(F)CNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
InChIKey: RIVRSBWWXQQZLY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.35, ALogP 3.99, HBA 7, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Cl)c(Cl)c1Cl
InChIKey: FBRLLYYPGGXCKT-UHFFFAOYSA-N
Target: Myosin-J heavy chain (SINGLE PROTEIN), Dictyostelium discoideum
UniProt: P54697
Assay: Inhibition of Dictyostelium discoideum myosin 5b ATPase activity by spectrophotometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.41, ALogP 5.65, HBA 1, HBD 2, PSA 36.02, QED 0.7
Compound (SMILES): Nc1nc(=O)c2ncc(C(=O)O)nc2[nH]1
InChIKey: NZLJLZVXWBEGCE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 207.15, ALogP -1.01, HBA 6, HBD 3, PSA 134.85, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccc1
InChIKey: KASWEFFYPLWMCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 291.31, ALogP 2.69, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CNc1nccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: MKSQDWBNZVGINB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIKey: WLMGLORLNFEUDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 486.35, ALogP 6.25, HBA 3, HBD 1, PSA 51.86, QED 0.28
Compound (SMILES): COc1ccnc(CCc2nc3cccnc3[nH]2)c1
InChIKey: YBOCDKFRGBOOFO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS transfected in baculovirus infected Sf9 cells assessed as reduction of [3H]L-arginine conversion to [3H]L-citrulline by scintillation counter analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 254.29, ALogP 2.15, HBA 4, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
InChIKey: GKQIKYWYJQQLLD-ZDUSSCGKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in SF21 cells by time resolved-fluorescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.44, ALogP 3.89, HBA 5, HBD 0, PSA 87.65, QED 0.55
Compound (SMILES): COc1cc2cncnc2cc1OCCc1ccc2ccccc2n1
InChIKey: REIGRVDNVZOVDL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 331.38, ALogP 3.81, HBA 5, HBD 0, PSA 57.13, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1C[C@@H](Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WCAWLFZGKDGOEI-ZBFHGGJFSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.3, ALogP 2.71, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: YMSLYTIPSGCZRM-DSPLJNTKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase-mediated polymerization reaction after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 589.86
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1
InChIKey: WFOVEDJTASPCIR-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTQ7
Assay: Inhibition of GRK7 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.47, ALogP 4.44, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): CCCn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1
InChIKey: VWBSMGFTNCQOMB-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Binding affinity to full length human GRK2 by Thermofluor thermal shift assay
Measurement: Kd = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.49, ALogP 3.97, HBA 7, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JNGVJMBLXIUVRD-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 389.33, ALogP 3.22, HBA 5, HBD 2, PSA 106.14, QED 0.82
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YOZOZANENKPWEP-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 446.83, ALogP 3.81, HBA 3, HBD 3, PSA 99.26, QED 0.54
Compound (SMILES): O=CN(O)[C@@H](CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: KOKUKBSLFSEGAT-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.42, ALogP 1.33, HBA 8, HBD 1, PSA 119.83, QED 0.29
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)O)oc12
InChIKey: OEICZFFUNDGUEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 271.07, ALogP 2.9, HBA 3, HBD 1, PSA 59.67, QED 0.91
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2o1
InChIKey: QKUWZCOVKRUXKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.04, ALogP 2.89, HBA 2, HBD 1, PSA 50.44, QED 0.83
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1
InChIKey: TUWDLUFFAHHNEF-QHCPKHFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 expressed in Escherichia coli by isothermal colorimetric analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.48, ALogP 4.35, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): CO[C@@H](C(=O)NC1Cc2ccccc2C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIKey: XTHOIFAGDPGJPZ-PQQJDVFMSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of Mn(II) form of human methionine aminopeptidase1 expressed in Escherichia coli at 100 mM
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 377.48, ALogP 0.97, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CO[C@@H](C(=O)NCC(N)=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIKey: AVLHKXXFCITIMH-JXTMJACFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of Mn(II) form of human methionine aminopeptidase1 expressed in Escherichia coli at 100 mM
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.37, ALogP -1.71, HBA 6, HBD 5, PSA 142.11, QED 0.34
Compound (SMILES): CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
InChIKey: ISWOCAVPQAAWOZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.53, ALogP 1.91, HBA 8, HBD 4, PSA 147.75, QED 0.47
Compound (SMILES): Cc1ccc(OCCn2c(SCCOc3ccccc3)nc3ccccc32)cc1
InChIKey: PNCBJXVNIRRHJP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 404.54, ALogP 5.59, HBA 5, HBD 0, PSA 36.28, QED 0.27
Compound (SMILES): Cc1ccc(OCCn2c(SCCC(=O)O)nc3ccccc32)cc1
InChIKey: KGCGDYADLNUQIH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.35, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(O)cc(Cl)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SCGLZDHCPHCUAO-URYVQPGZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosphate release using alphaD glucose-1-phosphate as substrate at pH 6.8 by spectrophotometric analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 306.7, ALogP -0.73, HBA 7, HBD 6, PSA 130.61, QED 0.4
Compound (SMILES): COc1cc(Cl)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: MBLREHINSXJTTD-ZMHPAJMFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosphate release using alphaD glucose-1-phosphate as substrate at pH 6.8 by spectrophotometric analysis
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.73, ALogP -0.43, HBA 7, HBD 5, PSA 119.61, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nccs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIKey: RBPOVRMRESQJOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 399.48, ALogP 3.9, HBA 6, HBD 3, PSA 109.14, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3ccncc3)cs2)cc1
InChIKey: DZVQBRGQNWDWIG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.63, ALogP 5.73, HBA 7, HBD 2, PSA 93.96, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)cc1
InChIKey: MZGQVTBIULKWER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.65, ALogP 6.34, HBA 6, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIKey: QUOWKTGPIJLRIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 533.65, ALogP 5.66, HBA 7, HBD 3, PSA 118.37, QED 0.23
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1
InChIKey: YHFISDMDEBLKPE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.47, ALogP 4.58, HBA 5, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): O=c1[nH]ccc2oc(-c3ccncc3)cc12
InChIKey: NLYCKXUGHPVKMO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 212.21, ALogP 2.18, HBA 3, HBD 1, PSA 58.89, QED 0.67
Compound (SMILES): O=c1[nH]cc(Br)c2sc(-c3ccncc3)cc12
InChIKey: YFBJHINTWOTPAK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length His-tagged GSK3-beta expressed in baculovirus by alphaLISA assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.17, ALogP 3.41, HBA 3, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): O=c1[nH]cc(-c2ccc(O)cc2)c2sc(-c3ccncc3)cc12
InChIKey: CCZJKJIDVXAPAV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 320.37, ALogP 4.02, HBA 4, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
InChIKey: DTGFDMHLQGULMA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 297.74, ALogP 4.56, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): OC(CNCC1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: VWROENVTHCVTHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.31, ALogP 4.23, HBA 4, HBD 2, PSA 46.42, QED 0.66
Compound (SMILES): CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C
InChIKey: XLMALTXPSGQGBX-PGRDOPGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1Cl
InChIKey: MEZRZVWPLXVLSO-WMZOPIPTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 in human JAR cells assessed as inhibition of [3H]glycine uptake preincubated for 1 mins measured after 2 hrs by liquid scintillation counting
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.84, ALogP 4.97, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): COc1cc2ncnc(NCc3ccccn3)c2cc1OC
InChIKey: ZZXBEKAYDQANTM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 296.33, ALogP 2.65, HBA 6, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: SKDSRJRRAQLUPP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK pretreated for 30 mins by microplate reader
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.51, ALogP 3.61, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): CN(C)CCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: SORSMGLEZNKSED-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.97, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CN(C)Cc1ccc(OC(=O)N(C)C)c(Cl)c1
InChIKey: XYVQXJDCRYLKMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 5 mins by absorption based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.73, ALogP 2.46, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: TVWNOPFEOFGKFJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 481.64, ALogP 5.1, HBA 5, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): c1ccc(CNc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIKey: JQPAQHRUZOUMMG-UHFFFAOYSA-O
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.46, ALogP 4.7, HBA 3, HBD 1, PSA 28.8, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)nc2ccccc2c1C
InChIKey: ASEYONPNBCGPAZ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by fluorescence method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.28, ALogP 3.03, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): ClC1(CNc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: JCHPURCMHDZKSA-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.86, ALogP 4.37, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: OJFSXZCBGQGRNV-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Cc1cc2c(cc1C)N(Cc1ccccc1)C1=NCCCN12
InChIKey: PZYNAAWDMPCHOX-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 291.4, ALogP 3.89, HBA 3, HBD 0, PSA 18.84, QED 0.84
Compound (SMILES): CC(C)Nc1ncccn1
InChIKey: FTCYIGBVOHNHCD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 137.19, ALogP 1.3, HBA 3, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): Cc1ccc(CC2(OCCN(C)C)CCC(C(C)(C)C)CC2)cc1
InChIKey: CFWGNVBFLHVDSZ-UHFFFAOYSA-N
Target: Aquaporin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92482
Assay: Inhibition of AQP3 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 331.54, ALogP 5.09, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: OEXHQOGQTVQTAT-BZQJJPTISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: The binding of [3H]-NMS to human muscarinic receptors was performed according to Waelbroek et al (1990) (1). Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 332.46, ALogP 2.85, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: LGGOMPYVCZGKII-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 404.46, ALogP 2.5, HBA 7, HBD 2, PSA 101.36, QED 0.48
Compound (SMILES): O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCCn1ccnc1
InChIKey: SAHWSSXAGBDIID-ICYBTLHLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 614.79, ALogP 4.01, HBA 6, HBD 2, PSA 112.56, QED 0.34
Compound (SMILES): Cc1cc(C)c(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(C)c1
InChIKey: LJTBNVYDZMFJCS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 406.58, ALogP 5.67, HBA 6, HBD 0, PSA 43.6, QED 0.39
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: LVJUNJNVHKIBBX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.84, ALogP 4.86, HBA 4, HBD 1, PSA 70.71, QED 0.54
Compound (SMILES): O=C1NC2C(O)C(O)C(O)C(O)C2c2cc3c(c(O)c21)OCO3
InChIKey: VREZDOWOLGNDPW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 325.27, ALogP -2.23, HBA 8, HBD 6, PSA 148.71, QED 0.31
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc(O)c(O)c1
InChIKey: XPVYWAPJBOLDNP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 438.9, ALogP 4.37, HBA 8, HBD 2, PSA 101.13, QED 0.26
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1
InChIKey: RQBQDQGFRYROBZ-DJKKODMXSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.36, ALogP 0.41, HBA 8, HBD 0, PSA 91.07, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: YIPZYDFQDUYJAT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.51, ALogP 3.74, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: VBSRNSRTPOKNTP-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.43, ALogP 3.14, HBA 7, HBD 2, PSA 143.91, QED 0.34
Compound (SMILES): FC(F)(F)c1nnc(/N=c2\ssnc2Cl)s1
InChIKey: KGFIPFHDPVLBHD-SGAXSIHGSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.73, ALogP 2.96, HBA 7, HBD 0, PSA 51.03, QED 0.76
Compound (SMILES): CCCCN(C)C(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: JXOATYQVYWVIQL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 3.12, HBA 3, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): CCCn1nc(Oc2nc(NCC)nc(NC(C)C)n2)ccc1=O
InChIKey: DYBDDLJKORVASF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.4, ALogP 1.88, HBA 9, HBD 2, PSA 106.85, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1
InChIKey: QEPYOKSJCBJNGB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 430.52, ALogP 2.05, HBA 8, HBD 2, PSA 132.86, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VJPQXXSBUBPQDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 374.47, ALogP 1.68, HBA 4, HBD 2, PSA 95.74, QED 0.85
Compound (SMILES): CCCC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)CCC)=C(N2CC2)C1=O
InChIKey: NXGVCPVLNVWSJF-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: PubChem BioAssay. Counterscreen for activators of Transthyretin (TTR) transcription: Luminescence-based cell-based high throughput dose response assay to identify inhibitors of Transthyretin (TTR) transcription in HuH7 hepatoma cells.   (Class of assay: confirmatory) 
Measurement: IC50 = 23467 nM (pChEMBL 4.630000114440918)
Descriptors: MW 360.41, ALogP 0.03, HBA 6, HBD 2, PSA 98.36, QED 0.47
Compound (SMILES): CC(C)NCC(=O)c1ccc(O)c(O)c1.Cl
InChIKey: IUNGEEAXDFWWSQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 1.28, HBA 4, HBD 3, PSA 69.56, QED 0.52