lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIKey: PRXOMQQBQYMDMK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 3794 nM (pChEMBL 5.420000076293945)
Descriptors: MW 521.58, ALogP 4.23, HBA 6, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): Cc1ccc(OCC(F)(F)F)c(OCCN[C@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIKey: KYFDMTNYQFXNHE-GOSISDBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 2862 nM (pChEMBL 5.539999961853027)
Descriptors: MW 507.55, ALogP 3.97, HBA 6, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CO/N=C(\Cl)c1cc(/C(=C\CCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIKey: GGQRNRTYRUUBIC-KZLGDZGRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 recombinant reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [32P]GTP into poly(rA)/oligo(dT) as template primer
Measurement: IC50 = 21140 nM (pChEMBL 4.670000076293945)
Descriptors: MW 525.01, ALogP 5.45, HBA 9, HBD 0, PSA 104.88, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)cc1
InChIKey: LEHOBJXCBDGTQZ-STZFKDTASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 454.52, ALogP 0.45, HBA 9, HBD 4, PSA 186.17, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=N/Nc3ccc(Cl)cc3)S2)cc1
InChIKey: MNLIYZRRVITWKG-STZFKDTASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 409.88, ALogP 2.45, HBA 7, HBD 3, PSA 126.01, QED 0.67
Compound (SMILES): O=C(NCCCc1ccccc1)NCc1ccccc1
InChIKey: ODFKHHNFRREBHY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 268.36, ALogP 3.12, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): C[C@H](NC(=O)NCCCc1ccccc1)c1ccccc1
InChIKey: UUXNFLHOXHEGTF-HNNXBMFYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 282.39, ALogP 3.68, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)NCCCc1ccccc1)c1ccccc1
InChIKey: UUXNFLHOXHEGTF-OAHLLOKOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 282.39, ALogP 3.68, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(NCCCc1ccccc1)N[C@H](CO)c1ccccc1
InChIKey: VTLTVIRCTHKZKH-QGZVFWFLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 19990 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.39, ALogP 2.65, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): O=C(NCCCc1ccccc1)N[C@@H](CO)c1ccccc1
InChIKey: VTLTVIRCTHKZKH-KRWDZBQOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 298.39, ALogP 2.65, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): C[C@H](NC(=O)NCCCc1ccccc1)C1CCCCC1
InChIKey: NCQGIXFYLPGYPB-HNNXBMFYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 288.44, ALogP 3.89, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)NCCCc1ccccc1)C1CCCCC1
InChIKey: NCQGIXFYLPGYPB-OAHLLOKOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 288.44, ALogP 3.89, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CC[C@H](NC(=O)NCCCc1ccccc1)c1ccccc1
InChIKey: XCEHAZIIZAWEGH-SFHVURJKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 296.41, ALogP 4.07, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CC[C@@H](NC(=O)NCCCc1ccccc1)c1ccccc1
InChIKey: XCEHAZIIZAWEGH-GOSISDBHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.41, ALogP 4.07, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): C[C@H](NC(=O)NCCCc1ccccc1)c1cccc2ccccc12
InChIKey: JMFWUUQVEXTFBF-KRWDZBQOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 332.45, ALogP 4.83, HBA 1, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): C[C@@H](NC(=O)NCCCc1ccccc1)c1cccc2ccccc12
InChIKey: JMFWUUQVEXTFBF-QGZVFWFLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 332.45, ALogP 4.83, HBA 1, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): O=C(NCCCc1ccccc1)N[C@H]1CCc2ccccc21
InChIKey: MIIHKUJPUQIMIY-SFHVURJKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 294.4, ALogP 3.61, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(NCCCc1ccccc1)N[C@@H]1CCc2ccccc21
InChIKey: MIIHKUJPUQIMIY-GOSISDBHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 294.4, ALogP 3.61, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(NCCCc1ccccc1)N[C@H]1CCCc2ccccc21
InChIKey: VRMRQMARMVNTKP-IBGZPJMESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 308.43, ALogP 4, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(NCCCc1ccccc1)N[C@@H]1CCCc2ccccc21
InChIKey: VRMRQMARMVNTKP-LJQANCHMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 308.43, ALogP 4, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(NCCCc1ccccc1)N1CCC[C@H]1c1ccccc1
InChIKey: IVUPASHRICVTHO-IBGZPJMESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 308.43, ALogP 4.17, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(NCCCc1ccccc1)N1CCC[C@@H]1c1ccccc1
InChIKey: IVUPASHRICVTHO-LJQANCHMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.43, ALogP 4.17, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC[C@H](C)NC(=O)NCCCc1ccccc1
InChIKey: RNBWSTWZGIARFO-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 234.34, ALogP 2.72, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CCC(C)NC(=O)NCCCc1ccccc1
InChIKey: RNBWSTWZGIARFO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 234.34, ALogP 2.72, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): C[C@H](NC(=O)NCCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: MDFQFFUNJMSZCU-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 361.47, ALogP 2.33, HBA 3, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)NCCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: MDFQFFUNJMSZCU-CQSZACIVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 361.47, ALogP 2.33, HBA 3, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1
InChIKey: CJHLRGCXPGIPCB-MRTLOADZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using pefachrom tPa as substrate after 3 mins by photometric method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 385.89, ALogP 2.52, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@H](CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1
InChIKey: JGFCNVHEEMBVJG-MRTLOADZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using pefachrom tPa as substrate after 3 mins by photometric method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 391.94, ALogP 3.24, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccc(F)cc2)CC1
InChIKey: AFQSZNHCXMNOHB-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of FSHR (unknown origin) expressed in CHO cells assessed as FSH-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 557.67, ALogP 4.46, HBA 5, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): C=CCNC(=O)NCCCNC(=O)c1ccc(N2CCN(c3ccccc3C)CC2)c(NC(=O)c2ccco2)c1
InChIKey: DIBJMGVLDGKHAX-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of FSHR (unknown origin) expressed in CHO cells assessed as FSH-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 544.66, ALogP 3.77, HBA 6, HBD 4, PSA 118.95, QED 0.22
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIKey: ROUHJDSXZMCIMV-ZEQRLZLVSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of FSHR (unknown origin) expressed in CHO cells assessed as FSH-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 543.67, ALogP 4.47, HBA 7, HBD 3, PSA 110.94, QED 0.4
Compound (SMILES): COc1cccc(C(=O)N2Cc3nc(C)nc(-c4ccn[nH]4)c3CC2C)c1F
InChIKey: ZTPMHAVJNPKGFZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ flux pre-incubated for 30 mins before BzATP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 1156.1 nM (pChEMBL 5.940000057220459)
Descriptors: MW 381.41, ALogP 2.91, HBA 5, HBD 1, PSA 84, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ncc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: DCDWFBLAXRWJIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by radioligand binding assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 419.45, ALogP 3.59, HBA 9, HBD 2, PSA 119.99, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)cnc32)no1
InChIKey: YZXZPHSSFCYJSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by radioligand binding assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.45, ALogP 3.59, HBA 9, HBD 2, PSA 119.99, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cnc3cc(Oc4ncnc5c4CNC5)ccn23)no1
InChIKey: RSXZESXUOUPFCK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by radioligand binding assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 419.45, ALogP 3.06, HBA 9, HBD 2, PSA 119.47, QED 0.52
Compound (SMILES): CC1(c2cc(NC(=O)c3ccn4cc(Oc5ncnc6c5CNC6)ccc34)n[nH]2)CC1
InChIKey: SDNAUQJDDNPZMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by radioligand binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.46, ALogP 3.15, HBA 7, HBD 3, PSA 109.23, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)CCCCCCCCC(=O)O[C@H]4C=C[C@@]56CN(C)CCc7ccc(OC)c(c75)O[C@H]6C4)C=C[C@@]31CN(C)CC2
InChIKey: KFHVPQSLLUJBGB-RMZLRQEBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 mediated efflux in human MCF7/DX1 cells assessed as intracellular rhodamine-123 accumulation after 30 to 40 mins by flow cytometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 740.94, ALogP 6.24, HBA 10, HBD 0, PSA 96, QED 0.13
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1OC
InChIKey: OICZLPMHMDETMI-ZRDIBKRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.46, ALogP 5.29, HBA 6, HBD 1, PSA 73.34, QED 0.33
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1
InChIKey: KCHMBCCSUNDHLI-SDNWHVSQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.44, ALogP 5.28, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4cc(OC)c(OC)cc34)c2)cc1OC
InChIKey: ROCWBTOPJAVZHR-CSKARUKUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.51, ALogP 5.3, HBA 8, HBD 1, PSA 91.8, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4cc(OC)c(OC)cc34)c2)cc1
InChIKey: AZATXQMZEYYVSP-FMIVXFBMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 441.49, ALogP 5.3, HBA 7, HBD 1, PSA 82.57, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccccc4)nc4ccccc34)c2)cc1OC
InChIKey: PCKPPLRHUNRNEH-BMRADRMJSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 487.56, ALogP 6.95, HBA 6, HBD 1, PSA 73.34, QED 0.19
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccccc4)nc4ccccc34)c2)cc1
InChIKey: LRWVQZDLCREUSK-KNTRCKAVSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 457.53, ALogP 6.95, HBA 5, HBD 1, PSA 64.11, QED 0.21
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccccc4)nc4ccccc34)c2)c1
InChIKey: UNYJKZPWIOPGDG-ISLYRVAYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 457.53, ALogP 6.95, HBA 5, HBD 1, PSA 64.11, QED 0.21
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)c2)cc1OC
InChIKey: WMVUETDQMUIBJX-NTCAYCPXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 547.61, ALogP 6.97, HBA 8, HBD 1, PSA 91.8, QED 0.15
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)c2)cc1
InChIKey: JZXRSIOYCUFEOX-GHRIWEEISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 517.59, ALogP 6.96, HBA 7, HBD 1, PSA 82.57, QED 0.17
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)c2)c1
InChIKey: CFJBJAIYLSCHNF-JQIJEIRASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 517.59, ALogP 6.96, HBA 7, HBD 1, PSA 82.57, QED 0.17
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1OC
InChIKey: YRPMJULDYABSPQ-NTUHNPAUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 411.46, ALogP 5.29, HBA 6, HBD 1, PSA 73.34, QED 0.33
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(Nc3ncnc4ccccc34)cc2)c1
InChIKey: OIZHHNGXBUBAGQ-NTEUORMPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 381.44, ALogP 5.28, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc1OC
InChIKey: PDKMJUAYGJBRSL-VZUCSPMQSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 471.51, ALogP 5.3, HBA 8, HBD 1, PSA 91.8, QED 0.26
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: ZETIIRDYSPAIOH-KPKJPENVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.49, ALogP 5.3, HBA 7, HBD 1, PSA 82.57, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)cc1OC
InChIKey: AMWRKDPDPNKJNX-LDADJPATSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 487.56, ALogP 6.95, HBA 6, HBD 1, PSA 73.34, QED 0.19
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)c1
InChIKey: BXXMOZUVOUKJNT-XMHGGMMESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 457.53, ALogP 6.95, HBA 5, HBD 1, PSA 64.11, QED 0.21
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)cc1
InChIKey: BSRICBDZFIHXJC-DEDYPNTBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.53, ALogP 6.95, HBA 5, HBD 1, PSA 64.11, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: BKZCMIZCBYJRRC-HMMYKYKNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 427.51, ALogP 6.94, HBA 4, HBD 1, PSA 54.88, QED 0.24
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)cc2)cc1OC
InChIKey: UELXDXUOBOULEV-CXUHLZMHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 547.61, ALogP 6.97, HBA 8, HBD 1, PSA 91.8, QED 0.15
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)cc2)c1
InChIKey: ABFNXIZZKNVMDN-GZTJUZNOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 517.59, ALogP 6.96, HBA 7, HBD 1, PSA 82.57, QED 0.17
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)cc2)cc1
InChIKey: ZWVZAYPQDJPEDX-VCHYOVAHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 517.59, ALogP 6.96, HBA 7, HBD 1, PSA 82.57, QED 0.17
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)/C=C/c4ccccc4)cc3)c3ccccc3n2)cc1OC
InChIKey: FJEZJUGPPNTNPR-LDADJPATSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.56, ALogP 6.95, HBA 6, HBD 1, PSA 73.34, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=N/Nc3ccc(C(=O)O)cc3)S2)cc1
InChIKey: ULGAMRXLQHQTJX-STZFKDTASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 419.44, ALogP 1.5, HBA 8, HBD 4, PSA 163.31, QED 0.53
Compound (SMILES): NC(N)=NS(=O)(=O)c1ccc(N/N=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)cc1
InChIKey: BOXZUSSFHUTBSO-UCQKPKSFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 496.56, ALogP -0.24, HBA 9, HBD 5, PSA 224.55, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: BMVLWFBFKPUDMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 425.52, ALogP 1.93, HBA 8, HBD 4, PSA 157.27, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)cs2)cc1
InChIKey: LCHORWCOKOCWHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 390.45, ALogP 2.98, HBA 7, HBD 4, PSA 134.41, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(F)cc3)cs2)cc1
InChIKey: WELOXGYWNUDBGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 364.43, ALogP 3.42, HBA 6, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCCCC3)cs2)cc1
InChIKey: IXYXFANXVSIQKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 338.46, ALogP 2.52, HBA 6, HBD 2, PSA 88.32, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NN3C(=O)/C(=C/c4ccc(Cl)cc4)N=C3c3ccccc3)cs2)cc1
InChIKey: WGYODMUMBPFNHV-STZFKDTASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 551.05, ALogP 4.84, HBA 8, HBD 3, PSA 129.78, QED 0.28
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NNc2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)[nH]c1=O
InChIKey: KQOOADZOZNYZCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.54, ALogP 2.6, HBA 10, HBD 5, PSA 178.68, QED 0.25
Compound (SMILES): COc1ccc(Nc2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: XMKZPZBUKQMHNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 334.42, ALogP 4.74, HBA 5, HBD 2, PSA 59.07, QED 0.71
Compound (SMILES): COc1ccc(N(C)c2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: HKIFQJOVGYXXBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 348.45, ALogP 4.76, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(NCCCO)c3ccccc3n2)cc1
InChIKey: AFNWKIKMTQIWHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 324.38, ALogP 3.18, HBA 6, HBD 3, PSA 79.3, QED 0.58
Compound (SMILES): COc1ccc(N(C)c2nc(NCCCO)c3ccccc3n2)cc1
InChIKey: RQKOQBFNLXPPSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.41, ALogP 3.2, HBA 6, HBD 2, PSA 70.51, QED 0.64
Compound (SMILES): CCCNc1nc(Nc2ccc(OC)cc2)nc2ccccc12
InChIKey: QGEAHLONJRLMKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 308.39, ALogP 4.2, HBA 5, HBD 2, PSA 59.07, QED 0.71
Compound (SMILES): CCCNc1nc(N(C)c2ccc(OC)cc2)nc2ccccc12
InChIKey: IJLDJEASLDJCDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 322.41, ALogP 4.23, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): CNc1nc(Nc2ccc(OC)cc2)nc2ccccc12
InChIKey: ZEXOTOJJEIBRDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 280.33, ALogP 3.42, HBA 5, HBD 2, PSA 59.07, QED 0.77
Compound (SMILES): CNc1nc(N(C)c2ccc(OC)cc2)nc2ccccc12
InChIKey: RANDQPGUBTWPSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 294.36, ALogP 3.45, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): COc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: HMMJKDJDJCYCBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 336.4, ALogP 3.22, HBA 6, HBD 1, PSA 59.51, QED 0.79
Compound (SMILES): COc1ccc(N(C)c2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: ZVIBISIIUYWHAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.24, HBA 6, HBD 0, PSA 50.72, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(NC3CC3)c3ccccc3n2)cc1
InChIKey: RMRSKURFSGCSFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.37, ALogP 3.96, HBA 5, HBD 2, PSA 59.07, QED 0.75
Compound (SMILES): CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21
InChIKey: HCHHWOYUIPSLJH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to human His-tagged CREBBP (1081 to 1097 residues) expressed in T7 phage-infected Escherichia coli BL21(DE3) cells measured after 1 hr by BROMOscan assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.28, ALogP 2.29, HBA 3, HBD 2, PSA 70.65, QED 0.7
Compound (SMILES): CC(=O)n1cc(-c2c(C)n(S(C)(=O)=O)n(S(C)(=O)=O)c2=O)c2ccccc21
InChIKey: JAYFVDUPLKVZDT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to CBP (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 411.46, ALogP 0.86, HBA 9, HBD 0, PSA 117.21, QED 0.63
Compound (SMILES): CC(=O)n1cc(-c2c(C)n(C(=O)CCc3ccccc3)n(C(=O)CCc3ccccc3)c2=O)c2ccccc21
InChIKey: FXXFMGCCUOEKME-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to CBP (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 519.6, ALogP 5.79, HBA 7, HBD 0, PSA 83.07, QED 0.27
Compound (SMILES): N[C@@H](Cc1cccc(Cc2ccccc2)c1)C(=O)O
InChIKey: WDAJRFDYHJVFMA-HNNXBMFYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Inhibition of human LAT1 expressed in HEK cells assessed as reduction in uptake of [3H]-gabapentin after 3 mins by scintillation counting based cis-inhibition assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 255.32, ALogP 2.23, HBA 2, HBD 2, PSA 63.32, QED 0.86
Compound (SMILES): N[C@@H](Cc1ccc(O)c(Cc2ccccc2)c1)C(=O)O
InChIKey: FULCCCZBEUTMED-AWEZNQCLSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Inhibition of human LAT1 expressed in HEK cells assessed as reduction in uptake of [3H]-gabapentin after 3 mins by scintillation counting based cis-inhibition assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 271.32, ALogP 1.94, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): Oc1ccc(O)c2c(O)c3c(O)ccc(O)c3c(O)c12
InChIKey: SEBRSBADPOBOMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 274.23, ALogP 2.23, HBA 6, HBD 6, PSA 121.38, QED 0.28
Compound (SMILES): CC(C)C(C)OC1CC(=O)CC2C(=O)c3c(O)ccc(O)c3C(=O)C12
InChIKey: TXZSCURPFKHICE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 346.38, ALogP 2.5, HBA 6, HBD 2, PSA 100.9, QED 0.82
Compound (SMILES): CC(C)(C)OC1CC(=O)CC2C(=O)c3cccc(O)c3C(=O)C12
InChIKey: LZFBQEHKDKFTRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 316.35, ALogP 2.55, HBA 5, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CC(C)(C)OC1CC(O)CC2C(=O)c3c(O)ccc(O)c3C(=O)C12
InChIKey: QQRYTCXQPCBFMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.37, ALogP 2.05, HBA 6, HBD 3, PSA 104.06, QED 0.68
Compound (SMILES): O=Cc1cc(O)c2c(c1O)C(=O)C=CC2=O
InChIKey: MMNIIWQFTOOLAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.16, ALogP 0.85, HBA 5, HBD 2, PSA 91.67, QED 0.54
Compound (SMILES): O=C1C=C(CBr)C(=O)c2c(O)ccc(O)c21
InChIKey: USJHXZDRQBPSBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 283.08, ALogP 1.8, HBA 4, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): COc1ccc(C(=O)n2[nH]c(=O)c(-c3cn(C(C)=O)c4ccccc34)c2C)cc1
InChIKey: NWMWTBZNJWTXGF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to CBP (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 389.41, ALogP 3.46, HBA 6, HBD 1, PSA 86.09, QED 0.58
Compound (SMILES): CC(=O)n1cc(-c2c(C)n(C(=O)N3CCOCC3)[nH]c2=O)c2ccccc21
InChIKey: BSWGSLMPWVYQPV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to CBP (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.39, ALogP 2.07, HBA 6, HBD 1, PSA 89.33, QED 0.71
Compound (SMILES): CC(=O)n1cc(-c2c(C)nn3c2OCC3)c2ccccc21
InChIKey: RVHAVBXZRUCGCC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to CBP (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 281.32, ALogP 2.87, HBA 5, HBD 0, PSA 49.05, QED 0.69
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1c(C)n(C(=O)c3ccc(OC)cc3)[nH]c1=O)cn2C(C)=O
InChIKey: VRYGGZNMFCWJGK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to CBP (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 447.49, ALogP 4.25, HBA 7, HBD 1, PSA 95.32, QED 0.48
Compound (SMILES): CC(=O)N(c1cc(O)ccc1C)c1cn(C(C)=O)c2ccccc12
InChIKey: NXETYAFZIDRMKK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Competitive binding affinity to human His-tagged BRAZ2B (1858 to 1972 residues) expressed in T7 phage-infected Escherichia coli BL21(DE3) cells measured after 1 hr by BROMOscan assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 322.36, ALogP 4, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): CC(=O)n1cc(N(C(=O)c2cccc(C(F)(F)F)c2)c2cc(O)ccc2C)c2ccccc21
InChIKey: GRQZQCNAGDASPY-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Competitive binding affinity to human His-tagged BRAZ2B (1858 to 1972 residues) expressed in T7 phage-infected Escherichia coli BL21(DE3) cells measured after 1 hr by BROMOscan assay
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 452.43, ALogP 6.31, HBA 4, HBD 1, PSA 62.54, QED 0.4
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccccc1S(C)(=O)=O)cn2C(C)=O
InChIKey: DEUJIQRLYVBYAT-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Competitive binding affinity to His-tagged BRAZ2B (unknown origin) expressed in Escherichia coli BL21(DE3) cells by AlphaScreen assay in presence of biotinylated histone H3 peptide (1 to 21 residues) K9/14Ac
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 371.46, ALogP 4.16, HBA 5, HBD 0, PSA 65.37, QED 0.68
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)OCCc4ccc3cc4)ccc12
InChIKey: AHEIEXXGHCSZMY-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 467.53, ALogP 4.39, HBA 6, HBD 4, PSA 118.37, QED 0.35
Compound (SMILES): CC1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-LFUZPPSTSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-SMFUYQKNSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-VWLOTQADSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-SANMLTNESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-RUZDIDTESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): COC(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChIKey: TXMIOBGEEHTBRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2alpha using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.28, ALogP 0.2, HBA 5, HBD 2, PSA 93.73, QED 0.73