lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: IPRJGSCXVMUHHG-SMSVTTFPSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 593.18, ALogP 3.31, HBA 6, HBD 4, PSA 119.13, QED 0.35
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: KJYCXGJWPBATJE-PPRGGRFPSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 579.16, ALogP 3.07, HBA 6, HBD 4, PSA 119.13, QED 0.36
Compound (SMILES): Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: MBYAYSWAELNPOD-ASINDMQKSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 572.77, ALogP 2.97, HBA 6, HBD 4, PSA 119.13, QED 0.36
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: IFHOXFKPDXHWEZ-BAFTVBHMSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 558.74, ALogP 2.72, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): O=c1[nH]c2cc(-c3cccc(Cl)c3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: QFQMKJXIFPLCNP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: PAWQBUAAGSRLHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): O=c1[nH]c2ccccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: QCEDWPSURNZKTH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.73, ALogP 3.72, HBA 2, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: NMAXYWKTMNUWHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.17, ALogP 4.38, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(Br)cc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: ZBUKSUSOANBWHJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.62, ALogP 4.49, HBA 2, HBD 2, PSA 61.54, QED 0.52
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: DSKHNDVPASXXTC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.17, ALogP 4.38, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: JCWUZABSZGZYPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.76, ALogP 4.03, HBA 2, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): CCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: PXZRQATTWSLRPF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.78, ALogP 4.29, HBA 2, HBD 2, PSA 61.54, QED 0.58
Compound (SMILES): CCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: ITJZUXOTSQYHCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.81, ALogP 4.68, HBA 2, HBD 2, PSA 61.54, QED 0.57
Compound (SMILES): CCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: FPXKRKAWESOZII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.84, ALogP 5.07, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): CCCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: JULNGCZCLLQCAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.86, ALogP 5.46, HBA 2, HBD 2, PSA 61.54, QED 0.46
Compound (SMILES): CCCCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: RCYUPGBXIPSPFZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.89, ALogP 5.85, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: SJSIOPWZUMWNBI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.83, ALogP 5.39, HBA 2, HBD 2, PSA 61.54, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(Cc3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: XOMUBBMQPXUGME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.85, ALogP 5.32, HBA 2, HBD 2, PSA 61.54, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(CCc3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: ZSFXNHSRMWAYAN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.88, ALogP 5.51, HBA 2, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(-c3ccc4ccccc4c3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: JOJCAIVXGLEAHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.89, ALogP 6.55, HBA 2, HBD 2, PSA 61.54, QED 0.33
Compound (SMILES): O=c1[nH]c2cc(-c3cccs3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: KWSYUYDFIFYONI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.86, ALogP 5.45, HBA 3, HBD 2, PSA 61.54, QED 0.43
Compound (SMILES): O=c1[nH]c2cc(-c3ccco3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: HEDJFFINYDHRNV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.79, ALogP 4.98, HBA 3, HBD 2, PSA 74.68, QED 0.47
Compound (SMILES): O=c1[nH]c2cc(-c3cccnc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: WCVGPCAQEVCGQB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.82, ALogP 4.79, HBA 3, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): O=c1[nH]c2cc(-c3ccncc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: FUSNGHKYBLQGJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.82, ALogP 4.79, HBA 3, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): CCc1ccccc1S(=O)(=O)C1CO1
InChIKey: IWWMJBVIRHTALT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-para-nitroanilide as substrate assessed as reversible equilibrium binding constant by Kitz-Wilson plot analysis
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 212.27, ALogP 1.38, HBA 3, HBD 0, PSA 46.67, QED 0.71
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2C1
InChIKey: ORCOYEPVULXWLK-GDLZYMKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 563.76, ALogP 4.85, HBA 7, HBD 0, PSA 62.32, QED 0.31
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2c(cccc2OS(=O)(=O)c2ccc(C)cc2)C1
InChIKey: JECVAPXLXCEDIY-LJAQVGFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 547.77, ALogP 5.15, HBA 6, HBD 0, PSA 53.09, QED 0.33
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2c(cccc2OS(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: GZGWAKWNOGWXBF-NDEPHWFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 563.76, ALogP 4.85, HBA 7, HBD 0, PSA 62.32, QED 0.31
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C1
InChIKey: NFQNUWPIIZWIKT-SSEXGKCCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 562.78, ALogP 4.89, HBA 6, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C1
InChIKey: NFQNUWPIIZWIKT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 562.78, ALogP 4.89, HBA 6, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1
InChIKey: YXMJJRWBZVDXTQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 546.78, ALogP 5.19, HBA 5, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NC(C)=O)cc2C1
InChIKey: YLNYEYWOWDFGPH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 434.63, ALogP 4.04, HBA 4, HBD 1, PSA 38.82, QED 0.68
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NC(=O)c3ccccc3)cc2C1
InChIKey: BHBAIXGPPLACOR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.7, ALogP 5.33, HBA 4, HBD 1, PSA 38.82, QED 0.43
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: HBJAUIGRDDZSRE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 600.75, ALogP 5.9, HBA 5, HBD 1, PSA 55.89, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)cc3)c2)SC1=S
InChIKey: LWUFTFQHOBKBLL-FLVGQNKLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase M414T mutant assessed as inhibition of radioactive UMP incorporation into nascent RNA using poly aA/U12 template-primer after 1hr by liquid scintillation counting analysis
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 496.01, ALogP 6.03, HBA 5, HBD 1, PSA 66.84, QED 0.32
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S
InChIKey: OUWMJBNJNYWPCU-OKIKLVOASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase M414T mutant assessed as inhibition of radioactive UMP incorporation into nascent RNA using poly aA/U12 template-primer after 1hr by liquid scintillation counting analysis
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 530.45, ALogP 6.68, HBA 5, HBD 1, PSA 66.84, QED 0.27
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2ccccc2Cc2ccccc2)C1
InChIKey: SHTCAROYCPQWRW-JOCHJYFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.49, ALogP 3.63, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc(F)ccc1/C=C\OCCN1CCCC(C(=O)O)C1
InChIKey: VFZCBBPPTMMMLW-XFXZXTDPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(c1cccc(F)c1)c1cc(F)ccc1/C=C\OCCN1CCCC(C(=O)O)C1
InChIKey: OQOWWWFOFMMLDT-FLIBITNWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(c1ccccc1F)c1cc(F)ccc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIKey: YLFLEEKXJUNEEA-FMIVXFBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(c1ccccc1F)c1cc(F)ccc1/C=C\OCCN1CCCC(C(=O)O)C1
InChIKey: YLFLEEKXJUNEEA-XFXZXTDPSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(c1ccc(F)cc1)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIKey: VOVWUPWYAVRKSJ-FMIVXFBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(c1ccc(F)cc1)c1ccc(F)cc1/C=C\OCCN1CCCC(C(=O)O)C1
InChIKey: VOVWUPWYAVRKSJ-XFXZXTDPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(c1cccc(F)c1)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIKey: IWCMUJAARSRKPV-DHZHZOJOSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(c1cccc(F)c1)c1ccc(F)cc1/C=C\OCCN1CCCC(C(=O)O)C1
InChIKey: IWCMUJAARSRKPV-FLIBITNWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(c1ccccc1F)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIKey: YHZWVKZUCDXZTB-FMIVXFBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(c1ccccc1F)c1ccc(F)cc1/C=C\OCCN1CCCC(C(=O)O)C1
InChIKey: YHZWVKZUCDXZTB-XFXZXTDPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C/c2ccccc2Cc2ccccc2)C1
InChIKey: ZYHNOHYSMANAKL-NTCAYCPXSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 365.47, ALogP 4.06, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2ccccc2Cc2ccccc2)C1
InChIKey: ZYHNOHYSMANAKL-QINSGFPZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.47, ALogP 4.06, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C/c2ccc(F)cc2Cc2ccc(F)cc2)C1
InChIKey: CKGRYFOTNXJPRK-FMIVXFBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2ccc(F)cc2Cc2ccc(F)cc2)C1
InChIKey: CKGRYFOTNXJPRK-XFXZXTDPSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C/c2ccc(F)cc2Cc2ccccc2F)C1
InChIKey: KTUNXHGQFWELDZ-FMIVXFBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2ccc(F)cc2Cc2ccccc2F)C1
InChIKey: KTUNXHGQFWELDZ-XFXZXTDPSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C/c2cc(F)ccc2Cc2ccc(F)cc2)C1
InChIKey: JRTSDOUKJZFNHI-FMIVXFBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2cc(F)ccc2Cc2ccc(F)cc2)C1
InChIKey: JRTSDOUKJZFNHI-XFXZXTDPSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C/c2cc(F)ccc2Cc2cccc(F)c2)C1
InChIKey: HWWDMQPINOYECK-DHZHZOJOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2cc(F)ccc2Cc2cccc(F)c2)C1
InChIKey: HWWDMQPINOYECK-FLIBITNWSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C/c2cc(F)ccc2Cc2ccccc2F)C1
InChIKey: LFJRBVHGXKJLHK-FMIVXFBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2cc(F)ccc2Cc2ccccc2F)C1
InChIKey: LFJRBVHGXKJLHK-XFXZXTDPSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: SNGGBKYQZVAQKA-VEIFNGETSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(c1ccccc1)c1ccccc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIKey: DKZPHUGDGQVTRJ-NTCAYCPXSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.46, ALogP 3.7, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): O=C(c1ccccc1)c1ccccc1/C=C\OCCN1CCCC(C(=O)O)C1
InChIKey: DKZPHUGDGQVTRJ-QINSGFPZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.46, ALogP 3.7, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc(F)ccc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIKey: VFZCBBPPTMMMLW-FMIVXFBMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 415.44, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccc3ccccc3n2)c(C)c1CC(=O)O
InChIKey: ALZAQECZSXNSDU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 295.34, ALogP 2.72, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccc2ccccc2n1
InChIKey: UOONHCDJEXRVPR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 357.41, ALogP 4.08, HBA 4, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): Cc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1CC(=O)O
InChIKey: DOOFBXKBHSGNPY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.39, ALogP 1.58, HBA 5, HBD 1, PSA 89.26, QED 0.9
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1-c1ccnc2ccccc12
InChIKey: ABPGVHAQYOKGMS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 4.02, HBA 4, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O
InChIKey: MBBITTNSTABUAE-RTWAWAEBSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins followed by PGD2 addition measured after 4 mins by side scatter analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.46, ALogP 3.86, HBA 4, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: IMFBZKHCNXKKLP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins followed by PGD2 addition measured after 4 mins by side scatter analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.53, ALogP 4.37, HBA 5, HBD 1, PSA 89.26, QED 0.46
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1CS(=O)(=O)c1ccccc1
InChIKey: SEQHEUASHFEMGK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 460.56, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1Cc1ccccc1
InChIKey: DDWPZPIDSVXRQR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.49, ALogP 5.12, HBA 3, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1C(=O)c1ccccc1
InChIKey: LKEIUASPPLDGSX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.47, ALogP 4.76, HBA 4, HBD 1, PSA 72.19, QED 0.45
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1-c1ccccc1
InChIKey: KJNFAKUSLQPRGP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.46, ALogP 5.2, HBA 3, HBD 1, PSA 55.12, QED 0.5
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1Oc1ccccc1
InChIKey: ZFCGJBJHJLQNTG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.46, ALogP 5.33, HBA 4, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cn2nc(-c3ccccc3)c(CC(=O)O)c2C)c1
InChIKey: WXLGIMYKCKONTP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 494.54, ALogP 4.51, HBA 6, HBD 1, PSA 98.49, QED 0.36
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCOCC1
InChIKey: NAFLVUYNUAWSOI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.54, ALogP 2.55, HBA 6, HBD 1, PSA 101.73, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCCCC1
InChIKey: ZNRJFVJLPICYRN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 453.56, ALogP 3.71, HBA 5, HBD 1, PSA 92.5, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1
InChIKey: PLLWOIRCBAIRMF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 567.2, ALogP 5.53, HBA 5, HBD 1, PSA 55.89, QED 0.35
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc3cc[nH]c3cc2C1
InChIKey: OSLJBLWZZFAUQZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 416.61, ALogP 4.56, HBA 3, HBD 1, PSA 25.51, QED 0.61
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc3c(cc2C1)NC(N)N3
InChIKey: GJWNNHQBSQJALA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 434.63, ALogP 3.16, HBA 6, HBD 3, PSA 59.8, QED 0.62
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc3[nH]cnc3cc2C1
InChIKey: OSGRAXWRUKQVAN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.6, ALogP 3.95, HBA 4, HBD 1, PSA 38.4, QED 0.63
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc3nc[nH]c3c2C1
InChIKey: YODDKDGEPXFIPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.6, ALogP 3.95, HBA 4, HBD 1, PSA 38.4, QED 0.63
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2cc3[nH]c(=O)[nH]c3cc2C1
InChIKey: IPIVRQVYRNSMML-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 463.63, ALogP 3.26, HBA 5, HBD 2, PSA 67.6, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2cc3[nH]c(=S)[nH]c3cc2C1
InChIKey: LDKNODGFUIWIJS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 479.69, ALogP 4.63, HBA 5, HBD 2, PSA 50.53, QED 0.46
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2cc3[nH]cnc3cc2C1
InChIKey: FCNHONVEQFJWFS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.63, ALogP 3.96, HBA 5, HBD 1, PSA 47.63, QED 0.57
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(N)cc2C1
InChIKey: FJXRWQLSUYHSFX-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.59, ALogP 3.66, HBA 4, HBD 1, PSA 35.74, QED 0.73
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(N)cc2C1
InChIKey: FJXRWQLSUYHSFX-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 392.59, ALogP 3.66, HBA 4, HBD 1, PSA 35.74, QED 0.73
Compound (SMILES): CC(C)(O)CCCC1(C)CCc2c(cc3c(c2O)C(=O)C[C@@H](c2ccc(O)c(O)c2)O3)O1
InChIKey: CMJDNOOYGNOVCM-UBDBMELISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 442.51, ALogP 4.53, HBA 7, HBD 4, PSA 116.45, QED 0.5
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(cc4c(c3O)CCC(C)(CCCC(C)(C)O)O4)O2)cc1O
InChIKey: JKVINBILQDMNEH-DQUNLGLBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.54, ALogP 4.84, HBA 7, HBD 3, PSA 105.45, QED 0.57
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CCC(C)(CCCC(C)(C)O)O4)O2)cc(OC)c1O
InChIKey: DHYMKZKAVOUQFT-HSYKDVHTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.56, ALogP 4.85, HBA 8, HBD 3, PSA 114.68, QED 0.51
Compound (SMILES): COc1cc([C@H]2Oc3cc4c(c(O)c3C(=O)[C@@H]2O)CCC(C)(CCCC(C)(C)O)O4)ccc1O
InChIKey: KWSGAQMDMOUWHH-GPTJOGTASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 472.53, ALogP 3.81, HBA 8, HBD 4, PSA 125.68, QED 0.5
Compound (SMILES): CN1[C@H](CC(=O)NCc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: YNJOIUGHKCLKCS-VIINOKDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 515.65, ALogP 2.72, HBA 6, HBD 3, PSA 85.27, QED 0.55
Compound (SMILES): CN1[C@@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: RRXHFXCTKOEEJU-CLIJKTFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 501.63, ALogP 3.04, HBA 6, HBD 3, PSA 85.27, QED 0.58
Compound (SMILES): CN1[C@@H](CC(=O)NCc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: YNJOIUGHKCLKCS-HPFTUNAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 515.65, ALogP 2.72, HBA 6, HBD 3, PSA 85.27, QED 0.55
Compound (SMILES): Cl.O=C(C[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1
InChIKey: PKIQNWKDXXJYBG-URWVJFAVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 541.69, ALogP 3.82, HBA 6, HBD 3, PSA 85.27, QED 0.49
Compound (SMILES): Cl.O=C(C[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: LRVKKLCRMBSNOF-GKDRSCNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 555.72, ALogP 3.5, HBA 6, HBD 3, PSA 85.27, QED 0.46
Compound (SMILES): Cl.O=C(C[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: LRVKKLCRMBSNOF-UDDHTIPJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 555.72, ALogP 3.5, HBA 6, HBD 3, PSA 85.27, QED 0.46
Compound (SMILES): Cl.O=C(Nc1ccccc1)[C@H]1N(CC(F)(F)F)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: SZRRXUPHMZHNHZ-MRDDCRTCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 6.97 nM (pChEMBL 8.15999984741211)
Descriptors: MW 555.6, ALogP 3.58, HBA 6, HBD 3, PSA 85.27, QED 0.52
Compound (SMILES): Cl.O=C(Nc1ccccc1)[C@@H]1N(CC(F)(F)F)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: SZRRXUPHMZHNHZ-ICIJNMKESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 7.37 nM (pChEMBL 8.130000114440918)
Descriptors: MW 555.6, ALogP 3.58, HBA 6, HBD 3, PSA 85.27, QED 0.52
Compound (SMILES): CC(=O)N1[C@@H](C(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.O=C(O)c1ccccc1
InChIKey: JEEAFFSWWPOGQH-SCXTWHPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 515.61, ALogP 2.56, HBA 6, HBD 3, PSA 102.34, QED 0.58
Compound (SMILES): CC(=O)N1[C@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.O=C(O)c1ccccc1
InChIKey: MYODBFDFOZCQQY-VIINOKDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.64, ALogP 2.95, HBA 6, HBD 3, PSA 102.34, QED 0.55
Compound (SMILES): CC(=O)N1[C@@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: AZMGIQCUOOBAMG-HPFTUNAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 529.64, ALogP 2.95, HBA 6, HBD 3, PSA 102.34, QED 0.55
Compound (SMILES): CC(=O)N1[C@@H](CC(=O)NCc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: NDMFRQPBDUUJJE-XTRGGOARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 543.66, ALogP 2.63, HBA 6, HBD 3, PSA 102.34, QED 0.52
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O
InChIKey: REOZWEGFPHTFEI-JKSUJKDBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 stably expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium level preincubated for 5 mins followed by icilin addition by Fluo-4Am dye based fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.42, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.76