lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(C(=O)c2cnc(OCC3CCN(C(C)C)CC3)n2C)cc1
InChIKey: MGOONGLDZKMQMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 383.54, ALogP 4.27, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(C(F)(F)F)cc3)n2C)CC1
InChIKey: CMHKSEIZGYFMOI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 409.45, ALogP 4.17, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccc(N(C)C)cc1
InChIKey: LLKXKYKXJPUWCM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 437.58, ALogP 5.2, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc3ccccc3c1)C(=O)C2
InChIKey: HRHVVNHNDMQNFZ-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor by radioligand binding assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 575.54, ALogP 6.45, HBA 5, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: KODUWBVRDNFSES-IEIRFRATSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 547.7, ALogP 3.48, HBA 7, HBD 3, PSA 130.67, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nccn2C)cc1
InChIKey: OZAJPIULESPARZ-ILWGZMRPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 545.66, ALogP 2.15, HBA 8, HBD 3, PSA 148.49, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nc(C)cs2)cc1
InChIKey: RAWKRQUFGGLXQI-ILWGZMRPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 562.71, ALogP 3.18, HBA 8, HBD 3, PSA 143.56, QED 0.4
Compound (SMILES): CSc1ccc(C(=O)NC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: FUTBXMDGBHHNLB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.55, ALogP 2.02, HBA 6, HBD 5, PSA 125.35, QED 0.29
Compound (SMILES): CSc1ccc(C(=O)NC2CC(N)CCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: MRHMWFQAZDBYRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 523.58, ALogP 2.53, HBA 6, HBD 5, PSA 139.34, QED 0.28
Compound (SMILES): CSc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: IRFAACFLDYQOTR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 522.64, ALogP 3.91, HBA 5, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): Cc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: NLONFJGNHQMKBJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 490.57, ALogP 3.5, HBA 4, HBD 3, PSA 73.47, QED 0.53
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12
InChIKey: OFVLGDICTFRJMM-DXMYQVORSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: FWIVDMJALNEADT-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 525.57, ALogP 4.63, HBA 5, HBD 2, PSA 99.06, QED 0.47
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: ZSBBNVKFXKZFBE-YQVYFVOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 712.79, ALogP 4.39, HBA 8, HBD 2, PSA 142.61, QED 0.28
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc([N+](=O)[O-])cc3)n2C)CC1
InChIKey: BGFQEWIJVNQLQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 386.45, ALogP 3.06, HBA 7, HBD 0, PSA 90.5, QED 0.41
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(F)cc3)n2C)CC1
InChIKey: PQWMHFYUTHAWBF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 359.45, ALogP 3.29, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3cccc(Cl)c3)n2C)CC1
InChIKey: ZZVGECDCHCQRRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 375.9, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3cc(Cl)cc(Cl)c3)n2C)CC1
InChIKey: HFOLGAYRFUFNIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 410.35, ALogP 4.46, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Br)cc3)n2C)CC1
InChIKey: IWQZHRNOIZTBSF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 420.35, ALogP 3.91, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIKey: RUIWSDQFWOQTIO-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reversal of inhibition of forskolin-induced cAMP production
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 594.37, ALogP 6.6, HBA 5, HBD 1, PSA 83.55, QED 0.38
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC
InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2nc(C(C)C)cs2)cc1
InChIKey: QUIQWGISSRRKQP-NKKJXINNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 590.77, ALogP 4, HBA 8, HBD 3, PSA 143.56, QED 0.36
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2sc(C)nc2C)cc1
InChIKey: DJRVVLWXUBGPPP-ACIOBRDBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 576.74, ALogP 3.49, HBA 8, HBD 3, PSA 143.56, QED 0.39
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ncc(C)s2)cc1
InChIKey: YURRZFQQYWIPGX-ILWGZMRPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 562.71, ALogP 3.18, HBA 8, HBD 3, PSA 143.56, QED 0.4
Compound (SMILES): CC(C)c1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: IEHQQWSIDVCYFC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as inhibition of MCP1-induced calcium influx by FLIPR
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.62, ALogP 4.32, HBA 4, HBD 3, PSA 73.47, QED 0.46
Compound (SMILES): COc1ccc(CNC2CC(N(C)C)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: IUSFFNDPSOJVFY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.57, ALogP 3.2, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(NCc2ccc(Cl)cc2)C1
InChIKey: SEHIFGQYCPBYRU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as inhibition of MCP1-induced calcium influx by FLIPR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.99, ALogP 3.85, HBA 4, HBD 3, PSA 73.47, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccc(F)c(F)c2)cc1
InChIKey: QKRZDRHJZWTKRQ-OAQYLSRUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.42, ALogP 3.65, HBA 4, HBD 3, PSA 81.67, QED 0.43
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIKey: IBHNEKVLDKCEQY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.48, ALogP 3.51, HBA 6, HBD 2, PSA 83.72, QED 0.61
Compound (SMILES): COc1cc(OC)c2c(C)[n+](-c3ccc(C(C)C)cc3)c(C)cc2c1.O=C([O-])C(F)(F)F
InChIKey: IXCFXWPIJJRCNV-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by Lineweaver-Burke plot
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 336.46, ALogP 4.87, HBA 2, HBD 0, PSA 22.34, QED 0.63
Compound (SMILES): CC(C)N1CCC(CCOc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIKey: CTDRCPWXRQXFDZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.93, ALogP 4.19, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccccc3)n2C)CC1
InChIKey: YRARSLSMZOUVKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 341.46, ALogP 3.15, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): Cn1c(C(=O)c2ccc(Cl)cc2)cnc1CCCCN1CCCCC1
InChIKey: SJSVELJZBPKFCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 359.9, ALogP 4.11, HBA 4, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): CC(C)N1CCC(Oc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIKey: ADVSMVQOVMSWJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 361.87, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccccc1
InChIKey: LTMXOVNSECYFSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.51, ALogP 5.14, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: PHNUKZHPDNLCSR-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reversal of inhibition of forskolin-induced cAMP production
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 561.46, ALogP 5.57, HBA 5, HBD 1, PSA 83.55, QED 0.47
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(F)cc1)C(=O)C2
InChIKey: SVYTZGMSQWNSMW-RMKNXTFCSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to human FP receptor by radioligand binding assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 543.47, ALogP 5.43, HBA 5, HBD 1, PSA 83.55, QED 0.49
Compound (SMILES): COc1cccc(CN2C(=O)CC3(C)CCCC(/C=C/C(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)=C23)c1
InChIKey: OIDRWTDKINPYNQ-CMDGGOBGSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to human FP receptor by radioligand binding assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 555.51, ALogP 5.3, HBA 6, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccsc1
InChIKey: DUVDFBHAXHAWFR-AEGPPILISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 366.48, ALogP 2.15, HBA 5, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: YOJBVDOLDVVFSO-YSIASYRMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.6, ALogP 1.99, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: JUEONDBIBADVGD-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase 1 encoded by Rv1284 by stopped flow CO2 hydration assay
Measurement: Ki = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.26, ALogP 0.35, HBA 3, HBD 2, PSA 97.46, QED 0.78
Compound (SMILES): CC1(N2CCC(n3c([C@@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 1.052 nM (pChEMBL 8.979999542236328)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@@H]2Cc2cccs2)cc1
InChIKey: HBEDNENASUYMPO-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 393.47, ALogP 3.44, HBA 5, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1
InChIKey: NBVPPLDMTKVENW-OAQYLSRUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.44, ALogP 3.08, HBA 5, HBD 4, PSA 101.9, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2CCc2ccccc2)cc1
InChIKey: SZCZAFXQJRHUES-JOCHJYFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 3.77, HBA 4, HBD 3, PSA 81.67, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H]1C(=O)Nc2ccccc2N1Cc1ccc(C(=O)NO)cc1
InChIKey: PRJIYLHPVUWCFX-OAQYLSRUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.55, ALogP 3.83, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCCN(C)CC1
InChIKey: CEGMRCDIICJVRP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 455.51, ALogP 3.9, HBA 6, HBD 2, PSA 83.72, QED 0.59
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCC(O)CC1
InChIKey: HGMSNMCROLQLSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 442.47, ALogP 3.72, HBA 6, HBD 3, PSA 100.71, QED 0.54
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIKey: GBZPNPQJVWRRPZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 375.9, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cn1c(C(=O)c2ccc(Cl)cc2)cnc1OCCCN1CCCCC1
InChIKey: SHFDHLCZYVHWPN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 361.87, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): Cn1c(C(=O)c2ccc(Cl)cc2)cnc1NCCCN1CCCCC1
InChIKey: JTUUNYXULCFQHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.89, ALogP 3.59, HBA 5, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): Cn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCN1CCCCC1
InChIKey: JXUJBAFCQZYLGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.94, ALogP 4.27, HBA 5, HBD 0, PSA 38.13, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2Oc2ccccc2)c1
InChIKey: NSOMTOOLHNHIJA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human PBR receptor
Measurement: Ki = 0.997 nM (pChEMBL 9)
Descriptors: MW 395.43, ALogP 5, HBA 4, HBD 0, PSA 48, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2o1
InChIKey: CTRIJHIVZHRDHX-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.9, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1cccc(NS(C)(=O)=O)c1
InChIKey: LTPMAMKKBKZMKQ-YSIASYRMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 479.6, ALogP 1.99, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
InChIKey: ZAJWZYOGSAVOOQ-SESVDKBCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 493.63, ALogP 2.01, HBA 6, HBD 2, PSA 121.88, QED 0.54
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(S(=O)(=O)NC)cc1
InChIKey: FUPOZVCALWJWNA-YSIASYRMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 479.6, ALogP 1.53, HBA 6, HBD 3, PSA 130.67, QED 0.49
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1cccc(S(=O)(=O)NC)c1
InChIKey: AYFRUPJRCLMPCX-YSIASYRMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 479.6, ALogP 1.53, HBA 6, HBD 3, PSA 130.67, QED 0.49
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CC1(N2CCC(n3c([C@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 408.63, ALogP 5.64, HBA 4, HBD 1, PSA 33.09, QED 0.71
Compound (SMILES): CN1CCC[C@H](c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)C1
InChIKey: POYRSGAKCBVQQE-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.66, ALogP 5.99, HBA 4, HBD 0, PSA 24.3, QED 0.61
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(S(C)(=O)=O)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: ZJQLCFIUFKGFMA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.69, ALogP 6.25, HBA 5, HBD 0, PSA 55.2, QED 0.44
Compound (SMILES): COCCC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: SIJSCVJIJBPGEP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.42, ALogP 3.5, HBA 6, HBD 2, PSA 105.68, QED 0.51
Compound (SMILES): Cc1nc(-c2nc(N3CCOCC3)[nH]c2-c2ccc3ncnn3c2)ccc1F
InChIKey: CIRCIOIQLMLPCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 379.4, ALogP 2.47, HBA 7, HBD 1, PSA 84.23, QED 0.59
Compound (SMILES): Cc1nc(-c2nc(N3CCN(C)CC3)[nH]c2-c2ccc3ncnn3c2)ccc1F
InChIKey: GFFUTKZTEQGNEL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 392.44, ALogP 2.38, HBA 7, HBD 1, PSA 78.24, QED 0.58
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2C(=O)Nc3ccccc3N2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: FVHMNGNXRLURJL-XMMPIXPASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.55, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CNC(=O)[C@H]2Cc2ccccc2)cc1
InChIKey: BAGHRWNLKMAZMR-MRXNPFEDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.38, ALogP 0.88, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CNC(=O)[C@H]2Cc2c[nH]c3ccccc23)cc1
InChIKey: PELASOGQJSUMMW-GOSISDBHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.42, ALogP 1.36, HBA 4, HBD 4, PSA 114.53, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CNC(=O)[C@H]2Cc2cccs2)cc1
InChIKey: MLRJDCCBCWNZMV-CQSZACIVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.41, ALogP 0.94, HBA 5, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2cccs2)cc1
InChIKey: HBEDNENASUYMPO-LJQANCHMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant histone deacetylase 6
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.47, ALogP 3.44, HBA 5, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): CC(C)N1CCC(Sc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1
InChIKey: SQJARQXLOZMWCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 377.94, ALogP 4.27, HBA 5, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CN(C)CCSc1ncc(Cc2ccc(Cl)cc2)n1C
InChIKey: CBEJCJFCEQVOFN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.87, ALogP 3.32, HBA 4, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CN(C)CCCSc1ncc(Cc2ccc(Cl)cc2)n1C
InChIKey: WFVJBDNVYIVRFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 323.89, ALogP 3.71, HBA 4, HBD 0, PSA 21.06, QED 0.57
Compound (SMILES): CC(C)CCCSc1ncc(C(=O)c2ccc(Cl)cc2)n1C
InChIKey: RYGBMLRTJMUJPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 336.89, ALogP 4.83, HBA 4, HBD 0, PSA 34.89, QED 0.41
Compound (SMILES): CN(C)CCCSc1ncc(C(=O)c2ccc(Cl)cc2)n1C
InChIKey: VIKOHWDIBJCRQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.88, ALogP 3.35, HBA 5, HBD 0, PSA 38.13, QED 0.44
Compound (SMILES): CN(C)CCCSc1ncc(/C(=N\O)c2ccc(Cl)cc2)n1C
InChIKey: SJGYKYIXSMGFNF-CYVLTUHYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.89, ALogP 3.34, HBA 6, HBD 1, PSA 53.65, QED 0.27
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)=C1N(Cc1ccc(F)cc1)C(=O)C2
InChIKey: IZNSOMPKJNNNDI-RMKNXTFCSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to human FP receptor by radioligand binding assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 504.53, ALogP 4.34, HBA 4, HBD 1, PSA 83.55, QED 0.59
Compound (SMILES): COc1cccc(CN2C(=O)CC3(C)CCCC(/C=C/C(=O)NS(=O)(=O)c4ccc(F)c(F)c4)=C23)c1
InChIKey: KLSVHZDRIZUKOZ-DHZHZOJOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor by radioligand binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.57, ALogP 4.21, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIKey: XOQTVCQBQJGVFG-JXMROGBWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reversal of inhibition of forskolin-induced cAMP production
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 555.43, ALogP 5.51, HBA 4, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)CC)cc1
InChIKey: NQJRWXSEROIEBL-SESVDKBCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 493.63, ALogP 2.38, HBA 6, HBD 3, PSA 130.67, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(C(=O)N[C@@H](CC2(C)CCCC2)C(=O)N[C@@H]2C(=O)CO[C@H]2CC)cc1
InChIKey: RPTVKXZZMRFLSY-ACIOBRDBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 521.68, ALogP 3.16, HBA 6, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: UUBUEFKXOTVGTJ-YTQUADARSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 533.57, ALogP 2.88, HBA 6, HBD 3, PSA 130.67, QED 0.45
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)C(C)C)cc1
InChIKey: PYUCRBRSVPPZAU-ILWGZMRPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.65, ALogP 2.77, HBA 6, HBD 3, PSA 130.67, QED 0.45
Compound (SMILES): CC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: MIFPMFZKWFDLIO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 454.03, ALogP 7.64, HBA 3, HBD 0, PSA 21.06, QED 0.41
Compound (SMILES): CC1(N2CCC(n3c(-c4ccc5cc[nH]c5c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: NPOOASADSCQJAU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.64, ALogP 7.32, HBA 3, HBD 1, PSA 36.85, QED 0.36
Compound (SMILES): CC1(N2CCC(n3c(-c4cc5ccccc5o4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: AGSZYJIDXUVIHA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 441.62, ALogP 7.59, HBA 4, HBD 0, PSA 34.2, QED 0.33
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: HQBSTEJSIZHCBP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.6, ALogP 7.86, HBA 3, HBD 0, PSA 21.06, QED 0.39
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccc(F)c(C)n3)c(-c3ccc4ncnn4c3)[nH]2)CC1
InChIKey: GFLLKSLFGFQMPG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.45, ALogP 2.3, HBA 7, HBD 1, PSA 95.31, QED 0.55
Compound (SMILES): Cc1nc(-c2nc(N3CCN(S(C)(=O)=O)CC3)[nH]c2-c2ccc3ncnn3c2)ccc1F
InChIKey: BJFZENQVDHGYIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 456.51, ALogP 1.71, HBA 8, HBD 1, PSA 112.38, QED 0.5
Compound (SMILES): Cc1nc(-c2nc(N)[nH]c2-c2ccc3nccnc3c2)ccc1F
InChIKey: AZDQJYNHHKSZIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.33, ALogP 3.11, HBA 5, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): Cc1cccc(-c2nc(N)sc2-c2ccc3nccnc3c2)n1
InChIKey: CDWAWRXNIKGRMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): C=CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: TVIUKZPKDFNHDW-GQCTYLIASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 220.22, ALogP 1.84, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIKey: VELSBWPCKDKOGF-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 598.41, ALogP 7.45, HBA 4, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: CTDGLQDIWIHFIA-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 548.85, ALogP 7.21, HBA 3, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIKey: LZSPMCXLIBZRHM-SANMLTNESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.6, ALogP 6.17, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1-c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIKey: NYRFRZQRJIRSDI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 403.5, ALogP 5.62, HBA 2, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIKey: ZTVBNZAVVRLFTO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 401.51, ALogP 5.18, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1C(=O)N(Cc1ccccc1)CC1CCCO1
InChIKey: XAROWCRTGOITNW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.51, ALogP 5.48, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ncccc2C(F)(F)F)cc1)N(Cc1ccccc1)CC1CCCO1
InChIKey: RRCKWKQIWXVACQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.47, ALogP 5.59, HBA 3, HBD 0, PSA 42.43, QED 0.5
Compound (SMILES): CC(=O)c1cc(O)cc(O)c1
InChIKey: WQXWIKCZNIGMAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 152.15, ALogP 1.3, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4cccs4)c(C(N)=O)s3)c2cc1OC
InChIKey: UKFXNDDYHAHTEM-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 9190.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 415.5, ALogP 3.84, HBA 8, HBD 1, PSA 88.6, QED 0.5
Compound (SMILES): COc1cc(F)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: OCBSRJOAZOWGSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.53, ALogP 4.67, HBA 5, HBD 2, PSA 73.07, QED 0.41
Compound (SMILES): CN1CCN(c2cccc3nc(-c4n[nH]c5cc(-c6ccc(N)cc6)ccc45)[nH]c23)CC1
InChIKey: LPSCCOBGZSKECZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 423.52, ALogP 4.11, HBA 5, HBD 3, PSA 89.86, QED 0.38
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6cccc(N)c6)ccc45)nc23)CC1
InChIKey: UAXFZSPPERCTJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 423.52, ALogP 4.11, HBA 5, HBD 3, PSA 89.86, QED 0.38
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)c(F)c6)ccc45)nc23)CC1
InChIKey: QFMIUUHQPLSESZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 441.51, ALogP 4.25, HBA 5, HBD 3, PSA 89.86, QED 0.36
Compound (SMILES): CS(=O)(=O)CCNCc1cc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cs1
InChIKey: NXPQOKLTKBGJEH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 603.17, ALogP 6.67, HBA 9, HBD 2, PSA 93.21, QED 0.16
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccc[nH]5)cc34)cc2Cl)c1
InChIKey: OHVZOXZMVPDEDV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 450.93, ALogP 6.8, HBA 5, HBD 2, PSA 62.83, QED 0.3
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)[nH]1
InChIKey: ZUDQNEUWKCAHQC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 508.02, ALogP 6.86, HBA 6, HBD 2, PSA 66.07, QED 0.24
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NNc4ccccc4)cc32)c(C)c1CCC(=O)O
InChIKey: GCZQBFMPHLFNIO-MOSHPQCFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.49, ALogP 3.9, HBA 4, HBD 5, PSA 123.32, QED 0.28
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: AIKYCZDMJFKXLS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.73, ALogP 9.01, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCCC2)c(C)c1
InChIKey: PTLMRHVAGWFRJQ-VWLOTQADSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A in HepG2 cells assessed as forskolin-induced glycogenolysis
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 473.57, ALogP 5.78, HBA 3, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): COc1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)cc1
InChIKey: FMLPBXPSIJPCHY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 471.52, ALogP 2.87, HBA 5, HBD 2, PSA 122.78, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cccc3ccccc13)n2CCC(N)=O
InChIKey: RKZNPODFSYTGAP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 491.55, ALogP 4.02, HBA 4, HBD 2, PSA 113.55, QED 0.37
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc3ccccc3c1)n2CCC(N)=O
InChIKey: MGKBRQHUVOICMA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 491.55, ALogP 4.02, HBA 4, HBD 2, PSA 113.55, QED 0.37
Compound (SMILES): O=C(c1ccc(-c2ccccc2C(F)(F)F)nc1)N(Cc1ccccc1)CC1CCCO1
InChIKey: CVWDILINRDAORG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.47, ALogP 5.59, HBA 3, HBD 0, PSA 42.43, QED 0.5
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cocn1)n2CCC(N)=O
InChIKey: IJAHGFUMVAVXQM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 432.44, ALogP 1.85, HBA 6, HBD 2, PSA 139.58, QED 0.48
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cnco1)n2CCC(N)=O
InChIKey: XMLWBUIPQKVCLK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 432.44, ALogP 1.85, HBA 6, HBD 2, PSA 139.58, QED 0.48
Compound (SMILES): CC(C)C(=O)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: PUQHWQFKZDOVQP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 517.61, ALogP 3.76, HBA 6, HBD 2, PSA 130.62, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(C(=O)c3ccccc3)s1)n2CCC(N)=O
InChIKey: DUXYZTPLTJYCNJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 551.63, ALogP 4.16, HBA 6, HBD 2, PSA 130.62, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Oc3ccccc3)s1)n2CCC(N)=O
InChIKey: FZABWTFNUIVAHO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 539.62, ALogP 4.72, HBA 6, HBD 2, PSA 122.78, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cccnc3)s1)n2CCC(N)=O
InChIKey: DQTBORZYKZITIA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 524.61, ALogP 3.99, HBA 6, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccncc3)s1)n2CCC(N)=O
InChIKey: CFHJARLUPRYYAH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 524.61, ALogP 3.99, HBA 6, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ncco3)s1)n2CCC(N)=O
InChIKey: QJFLIPZTKYALQR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 514.57, ALogP 3.58, HBA 7, HBD 2, PSA 139.58, QED 0.34
Compound (SMILES): COc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1N
InChIKey: QKLPRGKIKLSPLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 3, PSA 99.09, QED 0.35
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3nccs3)s1)n2CCC(N)=O
InChIKey: OZHGDLXRBXUSOS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 530.64, ALogP 4.05, HBA 7, HBD 2, PSA 126.44, QED 0.33