lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CO)NCCCOc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: ABWVUDRXTNDQGY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 341.41, ALogP 3.08, HBA 5, HBD 2, PSA 71.7, QED 0.51
Compound (SMILES): CC(C)(CO)NCC(O)COc1cccc2c(=O)c3ccc(Cl)cc3oc12.Cl
InChIKey: COULJSFWDXHWIY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.85, ALogP 2.7, HBA 6, HBD 3, PSA 91.93, QED 0.54
Compound (SMILES): CC(CO)(CO)NCC(O)COc1cccc2c(=O)c3ccc(Cl)cc3oc12.Cl
InChIKey: MIXAFXGMVWKPKI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 407.85, ALogP 1.67, HBA 7, HBD 4, PSA 112.16, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccc(F)c(F)c2)cc1
InChIKey: QKRZDRHJZWTKRQ-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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 expressed in baculovirus-infected insect cell system
Measurement: IC50 = 109.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.46, ALogP 4.87, HBA 2, HBD 0, PSA 22.34, QED 0.63
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)NC1CCCNCC1=O
InChIKey: LYGUZPXHKFFQKE-OVOHSDETSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 571.64, ALogP 3.89, HBA 6, HBD 3, PSA 104.37, QED 0.39
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)NC1CCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: XNIGRRWFJSOPGU-RRNYZTCWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 698.76, ALogP 4, HBA 8, HBD 2, PSA 142.61, QED 0.29
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)C1
InChIKey: OUODUBFMKMOEMG-HPZMQGABSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 629.67, ALogP 4.37, HBA 7, HBD 2, PSA 121.88, QED 0.37
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)NC1CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: ZGJOQLKKDYSUQS-OEUPSBDZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 684.73, ALogP 3.61, HBA 8, HBD 2, PSA 142.61, QED 0.29
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)NC1CN(S(C)(=O)=O)CC1=O
InChIKey: VZGMLKDBUUYFDV-PDATXNNJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 621.67, ALogP 2.79, HBA 7, HBD 2, PSA 129.72, QED 0.39
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)NC1CNCC1=O
InChIKey: MQLKENHMUCXRBD-DJJOMLBWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 543.58, ALogP 3.11, HBA 6, HBD 3, PSA 104.37, QED 0.42
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 341.46, ALogP 3.15, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): CC(C)N1CCC(COc2ncc(C(=O)c3ccccc3Cl)n2C)CC1
InChIKey: SSQCGJUNGGCIHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
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)cnc1CCCCN1CCCCC1
InChIKey: SJSVELJZBPKFCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 394.51, ALogP 5.14, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): COc1ccc(C)cc1C(=O)NCCCCN1CCc2cc(OO)c(OO)cc2C1
InChIKey: UVBUFGHOXWMGCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea pig brain homogenates
Measurement: Ki = 3078 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.47, ALogP 3.28, HBA 7, HBD 3, PSA 100.49, QED 0.33
Compound (SMILES): Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)Cn3cnc(N)c4ncnc3-4)C[C@@H]1O2
InChIKey: GACPZBUVEBGCNP-DKGPUHFJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.45, ALogP 2.9, HBA 8, HBD 1, PSA 109.06, QED 0.73
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: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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 E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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 E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 555.51, ALogP 5.3, HBA 6, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)s3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: OILGFHIZRHJLIW-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 559.92, ALogP 5.95, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3C(=O)N3CCN(CC(=O)O)CC3)cc2o1
InChIKey: GIGIMGKAFFGNRE-UGKGYDQZSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 523.57, ALogP 2.59, HBA 7, HBD 2, PSA 119.22, QED 0.49
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3C(=O)N3CCC(CC(=O)O)CC3)cc2o1
InChIKey: RNONHKYHQFSZDY-REWPJTCUSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 522.58, ALogP 4.07, HBA 6, HBD 2, PSA 115.98, QED 0.48
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COc3ccc(C(=O)O)cc3)cc2o1
InChIKey: FBKITRIRLKVKDU-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.53, ALogP 5.14, HBA 6, HBD 2, PSA 104.9, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc3[nH]ccc3c2)sc1C(=O)N(CC(=O)O)Cc1nc2ccccc2s1
InChIKey: BAAZKGXCTRVBMU-UHFFFAOYSA-N
Target: Ribokinase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9J6
Assay: Inhibition of Escherichia coli K12 MG1655 ribokinase by luminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.56, ALogP 4.94, HBA 6, HBD 2, PSA 99.18, QED 0.37
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 10000 nM (pChEMBL 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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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: Carbonic anhydrase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53615
Assay: Inhibition of Saccharomyces cerevisiae recombinant CA expressed in Escherichia coli by stopped-flow CO2 hydrase assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 229.26, ALogP 0.35, HBA 3, HBD 2, PSA 97.46, QED 0.78
Compound (SMILES): N#Cc1ccc(C2=CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)cc1
InChIKey: WBKKUQLZAHKOBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.9, ALogP 4.17, HBA 4, HBD 1, PSA 72.78, QED 0.69
Compound (SMILES): NC(=O)c1cccc2ncc(-c3ccc(N)cc3)nc12
InChIKey: JCXJUCVUESBKLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 264.29, ALogP 1.98, HBA 4, HBD 2, PSA 94.89, QED 0.69
Compound (SMILES): CC1(N2CCC(n3c([C@@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: CYYNMPPFEJPBJD-OAQYLSRUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.0858 nM (pChEMBL 10.069999694824219)
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: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
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: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 468.55, ALogP 3.83, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: NJPAKBYFJXINIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 381.44, ALogP 4.4, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: MKZLPXBFXXXRSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)c1cccc(CNc2nccc(-c3cccnc3)n2)c1
InChIKey: ISRRQNFYEOHNJY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCCN(C)CC1
InChIKey: CEGMRCDIICJVRP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.47, ALogP 3.72, HBA 6, HBD 3, PSA 100.71, QED 0.54
Compound (SMILES): COC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C1
InChIKey: RXKUYZQEGYHXTP-PDATXNNJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 601.62, ALogP 3.59, HBA 7, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CCOC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C1
InChIKey: NMHPAISAGPPKFS-WKJLPXBYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 615.65, ALogP 3.98, HBA 7, HBD 2, PSA 121.88, QED 0.39
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)NC1CN(C(=O)OC(C)(C)C)CC1=O
InChIKey: AHMUQJUGPOVJGQ-MFXHTCIWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 643.7, ALogP 4.76, HBA 7, HBD 2, PSA 121.88, QED 0.38
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)NC1CN(C(=O)c2ccccc2)CC1=O
InChIKey: RURPLWGFUUTUPV-ZEJIAQGSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 647.69, ALogP 4.67, HBA 6, HBD 2, PSA 112.65, QED 0.31
Compound (SMILES): CC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C1
InChIKey: XQJKOFKOHOLQKZ-WKJLPXBYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 585.62, ALogP 3.37, HBA 6, HBD 2, PSA 112.65, QED 0.44
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)NC1CN(C(N)=O)CC1=O
InChIKey: BICGHGZQCPOZEX-DJJOMLBWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 586.61, ALogP 2.91, HBA 6, HBD 3, PSA 138.67, QED 0.39
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)NC1CN(C(=O)Nc2ccccc2)CC1=O
InChIKey: LTRXEZVFGIUPOD-ZEJIAQGSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 662.71, ALogP 5.06, HBA 6, HBD 3, PSA 124.68, QED 0.26
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)NC1CN(C(=O)NCc2ccccc2)CC1=O
InChIKey: LFFPLJPHSLRYBN-QGWOSTIUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 676.73, ALogP 4.74, HBA 6, HBD 3, PSA 124.68, QED 0.25
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)NC1CN(C(=O)NS(=O)(=O)c2ccccc2)CC1=O
InChIKey: MQEISJXRKPRTLR-ZEJIAQGSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 726.77, ALogP 3.92, HBA 8, HBD 3, PSA 158.82, QED 0.25
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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)cnc1SCCCCN1CCCCC1
InChIKey: PQXKBYFNLPBVPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.97, ALogP 4.66, HBA 5, HBD 0, PSA 38.13, QED 0.37
Compound (SMILES): Cn1c(C(=O)c2ccc(Cl)cc2)cnc1OCCCN1CCCCC1
InChIKey: SHFDHLCZYVHWPN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat PBR receptor
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 395.43, ALogP 5, HBA 4, HBD 0, PSA 48, QED 0.54
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cccs3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: ATUKHMAXHQIDBP-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 525.48, ALogP 5.29, HBA 5, HBD 1, PSA 83.55, QED 0.52
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: XVSPJYJCRHKYOC-VZUCSPMQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 537.44, ALogP 5.37, HBA 4, HBD 1, PSA 83.55, QED 0.5
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: YSQRPANMMKZIJT-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 522.52, ALogP 4.48, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIKey: RNRVRQLOVQNSIR-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 555.43, ALogP 5.51, HBA 4, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2o1
InChIKey: CTRIJHIVZHRDHX-INAZGPRKSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.9, QED 0.44
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-MYGLTJDJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 509.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.9, QED 0.44
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 406.42, ALogP 3.5, HBA 6, HBD 2, PSA 105.68, QED 0.51
Compound (SMILES): Cc1nc(-c2nc(N3CCCCC3)[nH]c2-c2ccc3ncnn3c2)ccc1F
InChIKey: KSSUYMUKJSYAEK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 377.43, ALogP 3.62, HBA 6, HBD 1, PSA 75, QED 0.59
Compound (SMILES): Cc1nc(-c2nc(N3CCOCC3)[nH]c2-c2ccc3ncnn3c2)ccc1F
InChIKey: CIRCIOIQLMLPCO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
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: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
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: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
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: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
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: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
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: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant histone deacetylase 2
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.47, ALogP 3.44, HBA 5, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Nc2nccc(-c3cccnc3)n2)cc1
InChIKey: VWTYLHTUWJLJLV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.43, ALogP 4.12, HBA 6, HBD 3, PSA 105.82, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: FMOCRRKOGCETOK-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.49, ALogP 4.38, HBA 6, HBD 3, PSA 105.82, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cccc(-c3cccnc3)c2)cc1
InChIKey: LKAOVJNDDTXFSU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.48, ALogP 5.2, HBA 4, HBD 3, PSA 80.04, QED 0.39
Compound (SMILES): COC(=O)NCC(=O)CNC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIKey: HRIVAZHBPYHQFA-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 589.61, ALogP 3.5, HBA 7, HBD 3, PSA 130.67, QED 0.32
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)NC1CCN(c2ccccc2)CC1=O
InChIKey: KLEPZKUGWAVNNA-NAUKPKSFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 633.71, ALogP 5.42, HBA 6, HBD 2, PSA 95.58, QED 0.29
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)NC1CCN(c2ccccc2S(C)(=O)=O)CC1=O
InChIKey: RDJFDFQLSZFWDD-OKAYPCMGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 711.8, ALogP 4.82, HBA 8, HBD 2, PSA 129.72, QED 0.27
Compound (SMILES): CC(C)(F)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: CVQBCDQINMLAJX-OALUTQOASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 544.61, ALogP 2.6, HBA 7, HBD 2, PSA 138.68, QED 0.44
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Binding affinity to human histamine H3 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
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)c4cc(F)cc(F)c4)=C23)c1
InChIKey: NLNDZCJSPMCFFN-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 516.57, ALogP 4.21, HBA 5, HBD 1, PSA 92.78, QED 0.56
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
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: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L by fluorescence assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
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: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human TGFBR1
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): CC(C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: HUBVPNVELDTWJF-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.24, ALogP 2.06, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): C=CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: TVIUKZPKDFNHDW-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 220.22, ALogP 1.84, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): C#CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: FTACWLZLWKJIFH-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.29, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): CCC(C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: FYIXPNKHXLKURD-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 2.45, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: XPTOEJIWXDVJRT-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 2.45, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CC(C)(COC(=O)/C=C/c1ccc(O)c(O)c1)[N+](=O)[O-]
InChIKey: QZXQSZGIPFIVEX-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.26, ALogP 1.71, HBA 6, HBD 2, PSA 109.9, QED 0.28
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: VYAXHBNTFVGJFX-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.44, ALogP 4.23, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1)c1cc(F)c2cccnc2c1O
InChIKey: UITMQDSLPDVJGN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.43, ALogP 4.36, HBA 4, HBD 2, PSA 71.45, QED 0.5
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: KSMJXTXIJMOCFN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 429.43, ALogP 4.13, HBA 6, HBD 2, PSA 114.59, QED 0.34
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1)c1cc(Cl)c2cccnc2c1O
InChIKey: SWLHCVDORDUQBL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.88, ALogP 4.88, HBA 4, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): Cc1cc(NCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)ccc1Cl
InChIKey: BBHAKIOFIDQBQC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 500.81, ALogP 6.53, HBA 4, HBD 3, PSA 74.25, QED 0.28
Compound (SMILES): O=C(CNCc1ccccc1)NC(c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O
InChIKey: UCPKPRVNGGFKLI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 466.37, ALogP 5.24, HBA 4, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): CN(CC(=O)NC(c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)c1ccccc1
InChIKey: XJCKHMZTPACHIO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 466.37, ALogP 5.59, HBA 4, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): CN(CC(=O)NC(c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1
InChIKey: KIXKEGHHHIMOIX-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 480.4, ALogP 5.58, HBA 4, HBD 2, PSA 65.46, QED 0.36
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(N3CCNCC3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: RGONZPPAFAIBGE-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 526.73, ALogP 5.86, HBA 4, HBD 2, PSA 56.84, QED 0.37
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CCN3CCNCC3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: WBUVFNUXSHXSBW-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 554.78, ALogP 5.9, HBA 4, HBD 2, PSA 56.84, QED 0.31