lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: ALKDPZDQOKEMAM-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.61, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): Oc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIKey: ODMIEGVTNZNSLD-WFASDCNBSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 256.26, ALogP 2.71, HBA 4, HBD 2, PSA 58.92, QED 0.76
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)OC[C@H]1c2ccc(O)cc2O[C@@H]31
InChIKey: OGFFMQWYZCTXCM-KXBFYZLASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)O[C@H]1c2ccc(O)cc2OC[C@@H]31
InChIKey: WTKJOOHYNMPGLE-KXBFYZLASA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): COc1ccc2c3c(oc2c1CC=C(C)C)-c1ccc(O)cc1OC3
InChIKey: BYZVMAQRPFEPSV-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 336.39, ALogP 5.22, HBA 4, HBD 1, PSA 51.83, QED 0.67
Compound (SMILES): O=c1cc(Cc2ccccc2)nc(SCCc2ccccc2)[nH]1
InChIKey: RKZRYXUGTOZZTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 17450 nM (pChEMBL 4.760000228881836)
Descriptors: MW 322.43, ALogP 3.7, HBA 3, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): O=c1cc(Cc2ccccc2)nc(SCCCc2ccccc2)[nH]1
InChIKey: QIGZUOLFUYYTJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 336.46, ALogP 4.09, HBA 3, HBD 1, PSA 45.75, QED 0.4
Compound (SMILES): Cc1ccccc1CSc1nc(Cc2ccccc2)cc(=O)[nH]1
InChIKey: CJNJRUBROMPGTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 = 47720 nM (pChEMBL 4.320000171661377)
Descriptors: MW 322.43, ALogP 3.96, HBA 3, HBD 1, PSA 45.75, QED 0.57
Compound (SMILES): Cc1cccc(CSc2nc(Cc3ccccc3)cc(=O)[nH]2)c1
InChIKey: CXVBLHMXRCDEGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 = 91140 nM (pChEMBL 4.039999961853027)
Descriptors: MW 322.43, ALogP 3.96, HBA 3, HBD 1, PSA 45.75, QED 0.57
Compound (SMILES): COc1cccc(CSc2nc(Cc3ccccc3)cc(=O)[nH]2)c1
InChIKey: MPLPZNOKXXAVCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of biotin-dUTP labeled HIV-1 reverse transcriptase after 30 mins colorimetric streptavidin alkaline phosphatase reporter system
Measurement: IC50 = 90850 nM (pChEMBL 4.039999961853027)
Descriptors: MW 338.43, ALogP 3.66, HBA 4, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1cccc(Cl)c1
InChIKey: WXODRNGKTKTVGW-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 293.84, ALogP 4.53, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(Cl)cc1
InChIKey: LQMWNKHHGRDBKL-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.84, ALogP 4.53, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: ABRBNROSGNKGSY-XOKHGSTOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 289.42, ALogP 3.89, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc(OC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: JEEWJQADOHWWFT-HYVNUMGLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 289.42, ALogP 4.54, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(C(F)(F)F)c1
InChIKey: HIMOFWHLZQAPSP-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.39, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(C(F)(F)F)cc1
InChIKey: UICIGRMYBVRNIT-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.39, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCSCC2)ccc1O
InChIKey: NEXAVEHOUSBMGM-HWKANZROSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 279.36, ALogP 1.99, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(C)C)ccc1O
InChIKey: NWAIYBFNJOZXCX-FNORWQNLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 249.31, ALogP 2.19, HBA 3, HBD 2, PSA 58.56, QED 0.79
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: KIITVWQUUAGGON-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 427.45, ALogP 5.99, HBA 3, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: BZROSBGJVTZPAW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.45, ALogP 5.99, HBA 3, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: NVDRYPHMVKODMP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 441.47, ALogP 6.3, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: AWHRFIKOWGDBRL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 441.47, ALogP 6.3, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)NC(COC(=O)c2ccccc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: CICFRPICMBIUIQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 494.5, ALogP 3.79, HBA 9, HBD 1, PSA 134.07, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(C)NC(C(OCC)OCC)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: SGXNWGTXAZZVRP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 462.5, ALogP 3.34, HBA 9, HBD 1, PSA 126.23, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(C)NC(CN2CCN(c3ccccc3)CC2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: NBSLNZAATOXWOZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 534.61, ALogP 3.76, HBA 9, HBD 1, PSA 114.25, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)NC(/C=C/C#N)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: XJRORDHAVMQOCP-JXMROGBWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.41, ALogP 3.02, HBA 8, HBD 1, PSA 131.56, QED 0.31
Compound (SMILES): C=C(C)[C@H]1Cc2c(oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)-c2c(O)cc(O)c(O)c21
InChIKey: LAAYVNVIRVOBNR-GOSISDBHSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NFkappa p50 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.58, ALogP 6.22, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CCOC(=O)c1n[nH]c2c1C(=O)N(c1ccc(Cl)cc1)C2=O
InChIKey: BOYYKGJYPWFBRS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 319.7, ALogP 2.04, HBA 5, HBD 1, PSA 92.36, QED 0.69
Compound (SMILES): CC(C)=CCc1c(O)ccc2c3c(oc12)-c1cc(C=O)c(O)cc1OC3
InChIKey: AGFXXWXSPAYWMF-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 350.37, ALogP 4.72, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)cc3O[C@@H]21
InChIKey: CYXCYFYWIZXENQ-JXFKEZNVSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.81
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O[C@H]1c3cc4c(cc3OC[C@@H]21)OC(C)(C)C(O)C4
InChIKey: HAOOQCMPFMLAJM-HRKCMRQESA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.49, ALogP 4.59, HBA 5, HBD 2, PSA 68.15, QED 0.71
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc4c(c3O[C@@H]21)CC(O)C(C)(C)O4
InChIKey: UNODSKHATHZQGW-HRKCMRQESA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 26390 nM (pChEMBL 4.579999923706055)
Descriptors: MW 408.49, ALogP 4.59, HBA 5, HBD 2, PSA 68.15, QED 0.71
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: WEUJYFZQFFQFND-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 362.48, ALogP 3.09, HBA 5, HBD 2, PSA 74.07, QED 0.75
Compound (SMILES): Nc1n[nH]c2nc(N3CCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: LDIBYHVHPKHRLT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 348.45, ALogP 2.7, HBA 5, HBD 2, PSA 74.07, QED 0.76
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: XHISSIJKGVHSNQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K418
Assay: Agonist activity at rat BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 376.51, ALogP 3.48, HBA 5, HBD 2, PSA 74.07, QED 0.73
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: NUKQFQCRMMSKDE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.54, ALogP 3.87, HBA 5, HBD 2, PSA 74.07, QED 0.71
Compound (SMILES): CC1CCN(c2nc3[nH]nc(N)c3c3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: LFMDMGSQINGLBB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 3.33, HBA 5, HBD 2, PSA 74.07, QED 0.73
Compound (SMILES): CC(Sc1nc(Cc2ccccc2)cc(=O)[nH]1)c1ccccc1
InChIKey: RCAJBVNBSSNONP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.43, ALogP 4.21, HBA 3, HBD 1, PSA 45.75, QED 0.57
Compound (SMILES): CCOCSc1nc(Cc2ccccc2)cc(=O)[nH]1
InChIKey: XCRCJUCRJIIPOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.36, ALogP 2.45, HBA 4, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): O=c1cc(Cc2ccccc2)nc(SCOCc2ccccc2)[nH]1
InChIKey: WHSNMOUDXBLORG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.43, ALogP 3.63, HBA 4, HBD 1, PSA 54.98, QED 0.31
Compound (SMILES): C=CCSc1nc(Cc2ccccc2)cc(=O)[nH]1
InChIKey: BTKGFBBKKAFJMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.35, ALogP 2.64, HBA 3, HBD 1, PSA 45.75, QED 0.51
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(C(C)(C)C)c1
InChIKey: WYHPJJBMQPXVMG-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: NYAAVALHCMHJEL-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(-c2ccccc2)c1
InChIKey: HMVLUWSEBMKRRF-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.49, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(-c2ccccc2)cc1
InChIKey: ZWJNAMKJCNTTPC-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 351.49, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(Cl)c1
InChIKey: ZJBABWPUQUKCOM-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.84, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(Cl)cc1
InChIKey: PWGMGXOCMBFCFO-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 309.84, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: MYNWRKZLIIDPBU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 517.57, ALogP 7.58, HBA 3, HBD 0, PSA 47.03, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: NTXMYMGYFCGBAL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.57, ALogP 7.58, HBA 3, HBD 0, PSA 47.03, QED 0.24
Compound (SMILES): CCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: DRNWBBRZORIYEI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 455.5, ALogP 6.55, HBA 3, HBD 0, PSA 47.03, QED 0.35
Compound (SMILES): CCCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: DPAWQSUVLANLRD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 469.53, ALogP 6.94, HBA 3, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(C)NC(C=CC(=O)OC)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: NFZXRMVDNPOQBF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 444.44, ALogP 2.67, HBA 9, HBD 1, PSA 134.07, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(C)NC(/C=C/c2ccc([N+](=O)[O-])cc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: MXJMATJSMGCGHX-SDNWHVSQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 507.5, ALogP 4.56, HBA 9, HBD 1, PSA 150.91, QED 0.29
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)C1c1cccc([N+](=O)[O-])c1
InChIKey: CPAWZCWMOPXPAA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 482.49, ALogP 3.76, HBA 9, HBD 1, PSA 126.23, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)cc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: WGBGXHMGSAULRA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 452.46, ALogP 3.75, HBA 8, HBD 1, PSA 117, QED 0.38
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(c(=O)c2c1O)C(C=C(C)C)Oc1cc(O)c(O)cc1-3
InChIKey: MOPJKKUUKHCZPG-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NFkappa p50 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.58, ALogP 6.7, HBA 7, HBD 4, PSA 120.36, QED 0.23
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)Oc1cc(O)ccc1C(O)=C3
InChIKey: TXULNQUFMRLPMY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NFkappa p50 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 4.74, HBA 4, HBD 2, PSA 58.92, QED 0.74
Compound (SMILES): C=C(C)[C@H]1Cc2c(oc3cc(O)c(CC=C(C)C)c(O)c3c2=O)C2=C1C(=O)C(O)=C(CC=C(C)C)C2=O
InChIKey: RREWBAHJGHVXMY-GOSISDBHSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NFkappa p50 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.56, ALogP 5.54, HBA 7, HBD 3, PSA 125.04, QED 0.36
Compound (SMILES): Cc1ccc2cccc(C(=O)O)c2n1
InChIKey: ZGNCKIDXVHSMJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.2, ALogP 2.24, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): Cc1ccc2c(-c3ccccc3)cc(C(=O)O)c(O)c2n1
InChIKey: FONWSOPWDSNHBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.61, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): Cc1ccc2cccc(NS(C)(=O)=O)c2n1
InChIKey: VEEBHNOPVSLEHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.3, ALogP 1.91, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): O=C(O)c1ccc(O)c2nc(/C=C/c3ccc(O)c(O)c3)ccc12
InChIKey: KMLHEAPJQSTWDO-HNQUOIGGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.55
Compound (SMILES): COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(=O)CC(C)C)ccc1O
InChIKey: VOGRFGIBINTSKJ-XHNVNVPESA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 444.52, ALogP 4.25, HBA 7, HBD 2, PSA 94.45, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1
InChIKey: RGZZCZQQPNJCPO-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 254.28, ALogP 3.15, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CC(C)CC(=O)c1c(O)cc2oc3c(C(=O)CC(C)C)c(O)cc(O)c3c2c1O
InChIKey: NSJHIYMKOLGKSR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase expressed in Escherichia coli BL21 (DE3) assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase/glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 400.43, ALogP 4.87, HBA 7, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): CCC(C)C(=O)c1c(O)cc2oc3c(C(=O)C(C)CC)c(O)cc(O)c3c2c1O
InChIKey: FOVPRACMJLBLEN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase expressed in Escherichia coli BL21 (DE3) assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase/glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 400.43, ALogP 4.87, HBA 7, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): N=C1N=C(NCCS(=O)(=O)O)/C(=C/C(O)CNC(=O)c2cc(Br)c(Br)[nH]2)N1
InChIKey: HXXOFJVFKMAZGM-BAQGIRSFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 44640 nM (pChEMBL 4.349999904632568)
Descriptors: MW 528.18, ALogP -0.07, HBA 6, HBD 7, PSA 179.76, QED 0.24
Compound (SMILES): Oc1cc(O)cc([C@@H]2c3cc([C@@H]4Oc5cc(/C=C/c6ccc(O)cc6O)cc(O)c5[C@H]4c4cc(O)cc(O)c4)c(O)cc3O[C@H]2c2ccc(O)cc2O)c1
InChIKey: ICXRYDWDNDYFEC-LUJHVKMYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 transfected in african green monkey COS1 cells assessed as alpha-D-[U-14C]glucopyranoside uptake after 30 mins by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 728.71, ALogP 7.44, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): Oc1cc(O)cc([C@@H]2c3cc([C@@H]4Oc5cc(-c6cc7ccc(O)cc7o6)cc(O)c5[C@H]4c4cc(O)cc(O)c4)c(O)cc3O[C@H]2c2ccc(O)cc2O)c1
InChIKey: HGGUGLARKRGHTC-IASBXJNJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 transfected in african green monkey COS1 cells assessed as alpha-D-[U-14C]glucopyranoside uptake after 30 mins by scintillation counting
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 726.69, ALogP 7.98, HBA 12, HBD 9, PSA 213.67, QED 0.08
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(F)(F)F)ncc1CC2
InChIKey: URBLFMVEDFWKGZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.35, ALogP 2.84, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc(C(F)(F)F)c3)ncc1CC2
InChIKey: AHUQZOZSCWOMOS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.35, ALogP 2.84, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): Cc1cc(N2CCN(S(C)(=O)=O)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: JNGUPQQSJDYXDB-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.08, ALogP 3.11, HBA 7, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): Cc1cc(N2CCN(CCO)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: IHQMLJBDDJVMHI-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 523.04, ALogP 3.14, HBA 7, HBD 5, PSA 120.51, QED 0.24
Compound (SMILES): Cc1cc(N2CCN(CCCO)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZQLGJARKBUVURE-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 537.06, ALogP 3.53, HBA 7, HBD 5, PSA 120.51, QED 0.22
Compound (SMILES): Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@H](C)C3)nc12
InChIKey: NXDWVPHCXAJSKA-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed by patch clam electrophysiology assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.46, ALogP 2.05, HBA 10, HBD 2, PSA 105.91, QED 0.52
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: KKIBGZAKMLYCDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.17, ALogP 5.94, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2
InChIKey: XCPQKGPAGJNOBL-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human Bcl-XL E96A mutant by surface plasma resonance based biosensor system
Measurement: Kd = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cc(C(=O)O)ncn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: KNCARWQABJNUDQ-UQBPGWFLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.36, ALogP 3.79, HBA 7, HBD 1, PSA 130.73, QED 0.5
Compound (SMILES): Cc1nc(N2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)ccc1C(=O)O
InChIKey: RGINYBTXUVTPLK-WXVAWEFUSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 550.4, ALogP 4.71, HBA 6, HBD 1, PSA 117.84, QED 0.47
Compound (SMILES): Cc1cc(N2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)ncc1C(=O)O
InChIKey: NYIQRNXFPZZFNO-WXVAWEFUSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 550.4, ALogP 4.71, HBA 6, HBD 1, PSA 117.84, QED 0.47
Compound (SMILES): CCCC1=C(C(=O)OCC)[C@H](c2ccnc3ccccc23)C(C#N)=C(C)N1
InChIKey: LIHLXWYJHXJFEM-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.45, ALogP 4.34, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): [18F]CCOCCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIKey: IKBQPNVYXHKVJS-IYFNJICDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity to mGluR5 ligand binding site 2 in Sprague-Dawley rat brain P2 membrane after 45 mins by gamma counting
Measurement: Kd = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 302.35, ALogP 2.9, HBA 4, HBD 0, PSA 43.71, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2-c2ccc(Cl)cc2)c1)NO
InChIKey: BOHHDKREAFDOOX-MDWZMJQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.84, ALogP 4.86, HBA 4, HBD 2, PSA 67.15, QED 0.3
Compound (SMILES): COc1ccc(-n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)cc1
InChIKey: SLARRDVFWGBXGX-NTEUORMPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.42, ALogP 4.22, HBA 5, HBD 2, PSA 76.38, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCc2ccccc2)c1)NO
InChIKey: OMOXBIORXCIFMM-BUHFOSPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 383.45, ALogP 4.46, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCCc2ccccc2)c1)NO
InChIKey: VHBJRVDXDKAVLL-FOCLMDBBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.48, ALogP 4.85, HBA 4, HBD 2, PSA 67.15, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1)NO
InChIKey: JEBDCKAINDLRQN-BUHFOSPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.42, ALogP 4.27, HBA 4, HBD 2, PSA 67.15, QED 0.31
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(C(F)(F)F)cc3)ncc1CC2
InChIKey: HJKBVLZABNNRFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 388.35, ALogP 2.84, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): CC(=O)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: NUQUWKXNHFMEAJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 2.02, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): CC(=O)c1cccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: OMOOZNJIAYMBSP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 362.39, ALogP 2.02, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): CC(=O)c1ccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1
InChIKey: XWQNZYCWLMEIBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 362.39, ALogP 2.02, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: XEMJTISGDXHELX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.38, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.74
Compound (SMILES): CNC(=O)CN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: CQVTWPREUGIHHR-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 550.06, ALogP 2.89, HBA 7, HBD 5, PSA 129.38, QED 0.23
Compound (SMILES): Cc1cc(N2CCN(CC(=O)NCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: CNSKMPGFRZEZNV-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 582.08, ALogP 3.23, HBA 7, HBD 5, PSA 129.38, QED 0.19
Compound (SMILES): Cc1cc(N2CCN(CCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VUVAXIBXIAPBBM-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 539.06, ALogP 4.51, HBA 6, HBD 4, PSA 100.28, QED 0.25
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@H](C)C3)nc12
InChIKey: UCRSYBKADUKGLT-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed by patch clam electrophysiology assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.48, ALogP 2.3, HBA 10, HBD 2, PSA 105.91, QED 0.48
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2F)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: POTIQPCBICOMND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.71, ALogP 5.97, HBA 4, HBD 3, PSA 79.62, QED 0.37
Compound (SMILES): C#Cc1cccc(Nc2nc(N)nc3[nH]c(Cc4ccc(Cl)cc4Cl)cc23)c1
InChIKey: ZCRINIKANCTMRT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 408.29, ALogP 5.16, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(OCc6cccc(C(=O)O)c6)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: GNFYUMDTXAXKFG-RGXNXFOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human Bcl-XL by surface plasma resonance based biosensor system
Measurement: Kd = 96300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 630.72, ALogP 5.61, HBA 8, HBD 1, PSA 99.35, QED 0.24
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ncc(C(=O)O)s1)C[C@H]2c1ccc(C#N)cc1
InChIKey: BFZWHXBQAYWTFR-MHECFPHRSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 542.4, ALogP 4.46, HBA 7, HBD 1, PSA 117.84, QED 0.48
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3cccc(C(=O)O)c3o1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LDBCJZLJJWTVHF-RBTNQOKQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 576.4, ALogP 5.15, HBA 7, HBD 1, PSA 130.98, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: NEQSWPCDHDQINX-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.52, ALogP 3.85, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): C[C@H](c1ccccc1)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: XYVDMFWMULOJFV-IAOULYHDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.45, ALogP 4.83, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): C[C@@H](c1ccccc1)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: XYVDMFWMULOJFV-ZWKQNVPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.45, ALogP 4.83, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2C2CCCNC2)c1)NO
InChIKey: LBMJNOLLIDNOEK-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 3, PSA 79.18, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2[C@@H]2CCCNC2)c1)NO
InChIKey: LBMJNOLLIDNOEK-SXSDINLZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 3, PSA 79.18, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2[C@H]2CCCNC2)c1)NO
InChIKey: LBMJNOLLIDNOEK-DVQDXYAYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 3, PSA 79.18, QED 0.38
Compound (SMILES): O=C(NCC1(O)CCC(F)(F)CC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: KKZWAGTUJSFJEL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.8, ALogP 3.61, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: WPIFRGDKXSWKPX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.38, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1
InChIKey: XCYGTFKOOGNUMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 350.38, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.74
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3[N+](=O)[O-])ncc1CC2
InChIKey: GXNUDSNBBQOPIA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 1.73, HBA 8, HBD 2, PSA 141.86, QED 0.53