lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N2CCCN(CCc3cccc4c3CC(=O)N4)CC2)nc2nc(-c3ccco3)nn12.O=C(O)C(F)(F)F
InChIKey: BXIJNKUYMAREGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.51, ALogP 1.61, HBA 10, HBD 2, PSA 130.71, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQDLTSGIXOYYHY-QPJJXVBHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 193.2, ALogP 1.21, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal GST-tagged human HDAC1 expressed in Sf9 cells using (Arg-His-Lys-Lys(Ac)) as substrate by plate reader analysis
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCCCP(=O)(O)O)CCP(=O)(O)O
InChIKey: UBBYDRJNNDXCEB-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.3, ALogP -0.44, HBA 7, HBD 5, PSA 181.87, QED 0.23
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCP(=O)(O)O)COCCP(=O)(O)O
InChIKey: FGCTYZXPYKKUKV-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.28, ALogP -1.25, HBA 8, HBD 5, PSA 191.1, QED 0.16
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O
InChIKey: CPIOJYPMKSUOAQ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 439.3, ALogP -1.21, HBA 8, HBD 5, PSA 191.1, QED 0.2
Compound (SMILES): Nc1nc2c(ncn2CCN(CCCCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: FHJJMUFCZBJWLE-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.32, ALogP -0.86, HBA 8, HBD 6, PSA 207.89, QED 0.19
Compound (SMILES): Nc1nc2c(ncn2CCN(CCP(=O)(O)O)COCCP(=O)(O)O)c(=O)[nH]1
InChIKey: HDVPQJAJPLQVNC-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.29, ALogP -1.67, HBA 9, HBD 6, PSA 217.12, QED 0.13
Compound (SMILES): Nc1nc2c(ncn2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: ONMAFLJUDYCSLA-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.32, ALogP -1.62, HBA 9, HBD 6, PSA 217.12, QED 0.16
Compound (SMILES): CCN(c1cccc2c1C/C=C/CCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCNCC1
InChIKey: OKUFKPFKQQFJJN-GQCTYLIASA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of EZH2 within human PRC2 complex expressed in Sf9 cells assessed as transfer of tritiated methyl group from [3H]-SAM to lysine residue on Histone H3 of mononucleosome purified from HeLa cells by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.58, ALogP 3.24, HBA 4, HBD 3, PSA 77.23, QED 0.65
Compound (SMILES): CC1=C(C(=O)c2cc(Br)ccc2O)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1
InChIKey: VDNNXCAWYYAYKK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in interleukin-1beta-stimulated human A549 cells microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins in presence of PGH2 and glutathione by RP-HPLC method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 521.29, ALogP 5.94, HBA 4, HBD 3, PSA 91.57, QED 0.37
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1
InChIKey: LLYXWTHCDFPAKT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in interleukin-1beta-stimulated human A549 cells microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins in presence of PGH2 and glutathione by RP-HPLC method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.42, ALogP 5.34, HBA 4, HBD 2, PSA 80.57, QED 0.51
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1CCC(=O)O
InChIKey: GHBPFHZBSFDENE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in interleukin-1beta-stimulated human A549 cells microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins in presence of PGH2 and glutathione by RP-HPLC method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 528.48, ALogP 5.52, HBA 5, HBD 2, PSA 109.08, QED 0.37
Compound (SMILES): Nc1nc2c(nc(Br)n2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: SOLMOPYEHRVMNR-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 533.21, ALogP -0.86, HBA 9, HBD 6, PSA 217.12, QED 0.11
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1coc(CC(C)C)n1
InChIKey: UVYCMLCVHSFMTI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.42, ALogP 2.73, HBA 7, HBD 0, PSA 68.69, QED 0.73
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1cnc(CC(C)C)s1
InChIKey: ZJUJOBGELBNKFS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 357.48, ALogP 3.2, HBA 7, HBD 0, PSA 55.55, QED 0.72
Compound (SMILES): COCCn1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)c1
InChIKey: SWJKHBJVAYGKOM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 341.42, ALogP 1.99, HBA 7, HBD 0, PSA 56.82, QED 0.71
Compound (SMILES): COCCc1cc(-c2c(C)nc3c(N4CCOCC4)nccn23)ccn1
InChIKey: HEXLPAXZWLTECV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)nc1
InChIKey: VREUHSLQWXGBLA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CCOCCc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: UXOCDJHJXYRHHD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 367.45, ALogP 2.52, HBA 7, HBD 0, PSA 64.78, QED 0.62
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1ccc(CCOC(C)C)nc1
InChIKey: RDIDDPFWXBJRKR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.48, ALogP 2.9, HBA 7, HBD 0, PSA 64.78, QED 0.65
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1ccc(CCO)nc1
InChIKey: DFXMKSJGLYNZOD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 339.4, ALogP 1.47, HBA 7, HBD 1, PSA 75.78, QED 0.78
Compound (SMILES): CCc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: ALEBMOUXYDXCNP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 323.4, ALogP 2.5, HBA 6, HBD 0, PSA 55.55, QED 0.74
Compound (SMILES): COC(C)(C)Cc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: LKASIFUXVDVWSE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.48, ALogP 2.9, HBA 7, HBD 0, PSA 64.78, QED 0.68
Compound (SMILES): COCCCc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: MJWDUSOAIOMXMO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 367.45, ALogP 2.52, HBA 7, HBD 0, PSA 64.78, QED 0.62
Compound (SMILES): CCOCc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: WPOIPMIEAROZKK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 353.43, ALogP 2.47, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: MJNKWEKYYDCPIA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 309.37, ALogP 2.24, HBA 6, HBD 0, PSA 55.55, QED 0.73
Compound (SMILES): COCCOc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: LYGKMVBOHZTWKZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.43, ALogP 1.96, HBA 8, HBD 0, PSA 74.01, QED 0.62
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1ccc(OC(C)C)nc1
InChIKey: KZQNSSCYBYLNLY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 353.43, ALogP 2.72, HBA 7, HBD 0, PSA 64.78, QED 0.72
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1ccc(C(C)C)nc1
InChIKey: HTSUMXJRDNAKDA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 337.43, ALogP 3.06, HBA 6, HBD 0, PSA 55.55, QED 0.74
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1ccc(CC(C)C)nc1
InChIKey: ZATRGTBLBNRSEM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 351.45, ALogP 3.13, HBA 6, HBD 0, PSA 55.55, QED 0.72
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1ccc(C2CC2)nc1
InChIKey: QKQFMPNMEODGNB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.41, ALogP 2.81, HBA 6, HBD 0, PSA 55.55, QED 0.74
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1ccc(N2CCCC2)nc1
InChIKey: YHVRWWGZGGPZLR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 364.45, ALogP 2.54, HBA 7, HBD 0, PSA 58.79, QED 0.71
Compound (SMILES): CO[C@H]1CCN(c2ccc(-c3c(C)nc4c(N5CCOCC5)nccn34)cn2)C1
InChIKey: JPGGKLPCEFNAID-KRWDZBQOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 394.48, ALogP 2.16, HBA 8, HBD 0, PSA 68.02, QED 0.67
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1ccc(NC(C)C)nc1
InChIKey: KNLIZDBKXGZPTF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 352.44, ALogP 2.76, HBA 7, HBD 1, PSA 67.58, QED 0.78
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1-c1ccc(N2CCNCC2)nc1
InChIKey: ZJHBAZCUAHUAOY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 379.47, ALogP 1.35, HBA 8, HBD 1, PSA 70.82, QED 0.74
Compound (SMILES): COCCc1ccc(-c2c(C(F)(F)F)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: VRNZUMSEKUGLPU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.4, ALogP 2.84, HBA 7, HBD 0, PSA 64.78, QED 0.65
Compound (SMILES): COCCc1ccc(-c2c(C(C)C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: DWDNIIGWJSBLHJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.48, ALogP 2.94, HBA 7, HBD 0, PSA 64.78, QED 0.65
Compound (SMILES): COCCc1ccc(-c2c(C3CC3)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: PWKCGULKVQINCZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.46, ALogP 2.69, HBA 7, HBD 0, PSA 64.78, QED 0.66
Compound (SMILES): COCCc1ccc(-c2c(OC)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: AVLSHJAWRWWILN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 369.43, ALogP 1.83, HBA 8, HBD 0, PSA 74.01, QED 0.66
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCCC4)nccn23)cn1
InChIKey: COAVUEUBGSYOPD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 337.43, ALogP 2.89, HBA 6, HBD 0, PSA 55.55, QED 0.72
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(-c4ccncc4)nccn23)cn1
InChIKey: CHAFKXJKZXIAJZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 345.41, ALogP 3.35, HBA 6, HBD 0, PSA 65.2, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(-c4cccnc4)nccn23)cn1
InChIKey: NKTJLYZWTPREGL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.41, ALogP 3.35, HBA 6, HBD 0, PSA 65.2, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)nc(C)cn23)cn1
InChIKey: ODOFQQLVQUYRLZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 367.45, ALogP 2.43, HBA 7, HBD 0, PSA 64.78, QED 0.69
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)nc(C(F)(F)F)cn23)cn1
InChIKey: SVGXSBXXARMCIU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP substrate incubated for 60 mins by topcount scintillation counting method
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 421.42, ALogP 3.14, HBA 7, HBD 0, PSA 64.78, QED 0.63
Compound (SMILES): CNc1cc(C)cc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)n1
InChIKey: BRINXWNTHLFLSM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS
Measurement: Ki = 14410 nM (pChEMBL 4.840000152587891)
Descriptors: MW 385.52, ALogP 4.16, HBA 5, HBD 2, PSA 87.62, QED 0.64
Compound (SMILES): Cc1cc(N)nc(CCc2cc(C#N)cc(NCCc3ccccn3)c2)c1
InChIKey: MPQMVSXQSZLJJB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS
Measurement: Ki = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.46, ALogP 3.68, HBA 5, HBD 2, PSA 87.62, QED 0.67
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1
InChIKey: WRRLIUHCTMZNNL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS
Measurement: Ki = 7098 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.52, ALogP 3.88, HBA 4, HBD 3, PSA 93.61, QED 0.45
Compound (SMILES): O=C(NC1CCCCC1)c1cccc(N2CCCCC2)n1
InChIKey: YYSSPXKTALOLNJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 287.41, ALogP 3.13, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1cccc(N2CCCCC2)n1
InChIKey: ONKHZTBHEBDAKV-HDJSIYSDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 303.41, ALogP 2.11, HBA 4, HBD 2, PSA 65.46, QED 0.9
Compound (SMILES): O=C(c1cccc(N2CCCCC2)n1)N(C1CC1)[C@H]1CC[C@H](O)CC1
InChIKey: JLYIRQFUBJUIOQ-QAQDUYKDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.47, ALogP 2.98, HBA 4, HBD 1, PSA 56.67, QED 0.91
Compound (SMILES): O=C(c1cccc(N2CCCCC2)n1)N(C1CC1)[C@H]1CC[C@@H](O)CC1
InChIKey: JLYIRQFUBJUIOQ-CALCHBBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 343.47, ALogP 2.98, HBA 4, HBD 1, PSA 56.67, QED 0.91
Compound (SMILES): C[C@]1(O)CC[C@H](N(C(=O)c2cccc(N3CCCCC3)n2)C2CC2)CC1
InChIKey: FLHXPCNIEHEJGM-CYWCHRQTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 357.5, ALogP 3.37, HBA 4, HBD 1, PSA 56.67, QED 0.9
Compound (SMILES): C[C@]1(O)CC[C@@H](N(C(=O)c2cccc(N3CCCCC3)n2)C2CC2)CC1
InChIKey: FLHXPCNIEHEJGM-UEDWGHLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 357.5, ALogP 3.37, HBA 4, HBD 1, PSA 56.67, QED 0.9
Compound (SMILES): O=C(c1cccc(N2CCCCC2)n1)N(C1CC1)[C@H]1CC[C@@](O)(C(F)(F)F)CC1
InChIKey: LHUKGKRAXVLXAI-UKIBZPOASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 411.47, ALogP 3.91, HBA 4, HBD 1, PSA 56.67, QED 0.82
Compound (SMILES): O=C(c1cccc(N2CCCCC2)n1)N(C1CC1)[C@H]1CC[C@](O)(C(F)(F)F)CC1
InChIKey: LHUKGKRAXVLXAI-MOBUCQHHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.47, ALogP 3.91, HBA 4, HBD 1, PSA 56.67, QED 0.82
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCCCC2)n1
InChIKey: DPVUENSEHJVVGA-FPAZZPIFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 355.48, ALogP 2.74, HBA 4, HBD 2, PSA 65.46, QED 0.87
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1
InChIKey: HZGHCNHMJRLODL-LPETUQJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 439.48, ALogP 2.64, HBA 5, HBD 3, PSA 85.69, QED 0.67
Compound (SMILES): CC1(O)CCN(c2cccc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)n2)CC1
InChIKey: ZJVFMQZGHZAALC-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 385.51, ALogP 2.1, HBA 5, HBD 3, PSA 85.69, QED 0.74
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCC(O)(C3CC3)CC2)n1
InChIKey: CVLDWMLKVFHERL-MIQLICHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 411.55, ALogP 2.49, HBA 5, HBD 3, PSA 85.69, QED 0.71
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCC(O)(c3ccccc3)CC2)n1
InChIKey: HAHKGLGDVSSJMQ-YLDWFPEWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.58, ALogP 3.24, HBA 5, HBD 3, PSA 85.69, QED 0.67
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCC(CO)CC2)n1
InChIKey: AQQIMFSACPJVQY-ZZHKZCCTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 385.51, ALogP 1.96, HBA 5, HBD 3, PSA 85.69, QED 0.74
Compound (SMILES): NC(=O)CC1CCN(c2cccc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)n2)CC1
InChIKey: WZAVYFBQDHPIGI-MIQLICHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 412.53, ALogP 1.84, HBA 5, HBD 3, PSA 108.55, QED 0.68
Compound (SMILES): O=C(O)CC1CCN(c2cccc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)n2)CC1
InChIKey: FRUWCJSNTJGISM-MIQLICHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.52, ALogP 2.44, HBA 5, HBD 3, PSA 102.76, QED 0.69
Compound (SMILES): NC(=O)CCC1CCN(c2cccc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)n2)CC1
InChIKey: ROHLMJDNOQMLQP-IQEKICRDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 426.56, ALogP 2.23, HBA 5, HBD 3, PSA 108.55, QED 0.65
Compound (SMILES): O=C(O)CCC1CCN(c2cccc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)n2)CC1
InChIKey: XTAXKMHLGDIQLA-IQEKICRDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 427.55, ALogP 2.83, HBA 5, HBD 3, PSA 102.76, QED 0.65
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: OXQZXTFRINEPJS-XHLVUFGTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.6, ALogP 3.07, HBA 5, HBD 2, PSA 68.7, QED 0.74
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(Cc3ccccn3)CC2)n1
InChIKey: HBKMIJCRIUTCJA-YLDWFPEWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 447.58, ALogP 2.47, HBA 6, HBD 2, PSA 81.59, QED 0.73
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(Cc3cccnc3)CC2)n1
InChIKey: ZDZCNLLSPCUHPC-LOKNEDJVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 447.58, ALogP 2.47, HBA 6, HBD 2, PSA 81.59, QED 0.73
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccccc3)CC2)n1
InChIKey: MDXZTCQQFFSNJD-YLDWFPEWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 432.57, ALogP 3.08, HBA 5, HBD 2, PSA 68.7, QED 0.78
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccccn3)CC2)n1
InChIKey: QOMRMTSAQYVQAL-WCOOAQIDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.56, ALogP 2.47, HBA 6, HBD 2, PSA 81.59, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccc(O)cc3)CC2)n1
InChIKey: PFIAXJKYZJXDQQ-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 448.57, ALogP 2.78, HBA 6, HBD 3, PSA 88.93, QED 0.67
Compound (SMILES): N#Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: SFRMZQRVZHWXHO-MWQOACSISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 457.58, ALogP 2.95, HBA 6, HBD 2, PSA 92.49, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5onc(N)c45)cc3)CC2)cc1
InChIKey: BZGJUTZZQBDUPQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 426.48, ALogP 4.74, HBA 5, HBD 3, PSA 110.25, QED 0.4
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5cccc(F)c5)CC4)cc3)c12
InChIKey: GLNOVGUFOWQGQM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.44, ALogP 4.57, HBA 5, HBD 3, PSA 110.25, QED 0.4
Compound (SMILES): COc1cc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5onc(N)c45)cc3)CC2)cc(OC)c1OC
InChIKey: KIYKCAJETREXEM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.53, ALogP 4.46, HBA 8, HBD 3, PSA 137.94, QED 0.3
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c12
InChIKey: WRSNNDASDSZYCI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 430.44, ALogP 4.57, HBA 5, HBD 3, PSA 110.25, QED 0.4
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5)CC4)cc3)c12
InChIKey: WQKFNPFFQIASIS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.89, ALogP 5.09, HBA 5, HBD 3, PSA 110.25, QED 0.37
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(C(F)(F)F)cc5)CC4)cc3)c12
InChIKey: JZKPDWVBSCSNSQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 480.45, ALogP 5.45, HBA 5, HBD 3, PSA 110.25, QED 0.33
Compound (SMILES): COc1cc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5onc(N)c45)cc3)CC2)ccc1F
InChIKey: GKCODWZYBBSBPW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.47, ALogP 4.58, HBA 6, HBD 3, PSA 119.48, QED 0.36
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(Cl)c5)CC4)cc3)c12
InChIKey: VYZYJWSPDQTUJR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 464.88, ALogP 5.23, HBA 5, HBD 3, PSA 110.25, QED 0.35
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5F)CC4)cc3)c12
InChIKey: VSHOKMFNSCAHKL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 448.43, ALogP 4.71, HBA 5, HBD 3, PSA 110.25, QED 0.38
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)cc3)c12
InChIKey: RHDFDRZVSCRIIT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.43, ALogP 4.71, HBA 5, HBD 3, PSA 110.25, QED 0.38
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: LQICNYLQHSBXGI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 448.43, ALogP 4.71, HBA 5, HBD 3, PSA 110.25, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(NC(=O)C3(C(=O)Nc4ccc(-c5cccc6onc(N)c56)cc4)CC3)cc2F)CC1
InChIKey: NSGPVUXWBIURMV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.59, ALogP 4.33, HBA 7, HBD 3, PSA 116.73, QED 0.32
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)C3(C(=O)Nc4ccc(-c5cccc6onc(N)c56)cc4)CC3)ccc2Cl)CC1
InChIKey: HNOARTUZELFRCI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.07, ALogP 4.84, HBA 7, HBD 3, PSA 116.73, QED 0.28
Compound (SMILES): Cn1nccc1-c1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5onc(N)c45)cc3)CC2)cc1
InChIKey: OFTRRJQHHUXPCK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.54, ALogP 4.83, HBA 7, HBD 3, PSA 128.07, QED 0.29
Compound (SMILES): CC(=O)c1ccc(-c2ccc(NC(=O)C3(C(=O)Nc4ccc(-c5cccc6onc(N)c56)cc4)CC3)cc2)s1
InChIKey: CAAVFUDFFJMGNB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.61, ALogP 6.37, HBA 7, HBD 3, PSA 127.32, QED 0.16
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(-c6cnn(C7CCOCC7)c6)cc5)CC4)cc3)c12
InChIKey: PJTJMYWBJCKKBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.63, ALogP 5.65, HBA 8, HBD 3, PSA 137.3, QED 0.22
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)C3(C(=O)Nc4ccc(-c5cccc6onc(N)c56)cc4)CC3)cc2)cn1
InChIKey: YFGSYJQBSZUKBQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.54, ALogP 4.83, HBA 7, HBD 3, PSA 128.07, QED 0.29
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(-c6cnn(C7CCNCC7)c6)cc5)CC4)cc3)c12
InChIKey: WSECSIYSTVOKKJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.65, ALogP 5.22, HBA 8, HBD 4, PSA 140.1, QED 0.2
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: SBUVUSNKJGHYHT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 404.4, ALogP 4.18, HBA 5, HBD 3, PSA 110.25, QED 0.43
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIKey: JZZVUNGBGHBTOG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 418.43, ALogP 4.43, HBA 5, HBD 3, PSA 110.25, QED 0.42
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIKey: XQEVMZBRRVBRNS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.48, ALogP 5.07, HBA 5, HBD 3, PSA 110.25, QED 0.36
Compound (SMILES): CC(C)(C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIKey: SJGCMCMRSQCSKD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.46, ALogP 4.82, HBA 5, HBD 3, PSA 110.25, QED 0.39
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: XYAVRRPPFMUDLX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 447.45, ALogP 4.45, HBA 4, HBD 4, PSA 112.9, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5[nH]nc(N)c45)c(F)c3)CC2)cc1
InChIKey: CNFISYVPPKOYJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 443.48, ALogP 4.62, HBA 4, HBD 4, PSA 112.9, QED 0.34
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5)CC4)cc3F)c12
InChIKey: SSSSQQIYXKAPGO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 463.9, ALogP 4.96, HBA 4, HBD 4, PSA 112.9, QED 0.31
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c12
InChIKey: FESYGHLMIOLVMD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.46, ALogP 4.31, HBA 4, HBD 4, PSA 112.9, QED 0.35
Compound (SMILES): COc1cc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)ccc1F
InChIKey: CDLHTTURMQSOTM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.48, ALogP 4.32, HBA 5, HBD 4, PSA 122.13, QED 0.32
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5F)CC4)cc3)c12
InChIKey: LMSFGDWCLURJLW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.45, ALogP 4.45, HBA 4, HBD 4, PSA 112.9, QED 0.34
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: QLCPIOGVIASXAW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 497.45, ALogP 5.33, HBA 4, HBD 4, PSA 112.9, QED 0.22
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c12
InChIKey: DQWRVNTUUVZKHC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 447.45, ALogP 4.45, HBA 4, HBD 4, PSA 112.9, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)ccc1-c1cccc2[nH]nc(N)c12
InChIKey: FQPGPEQGNVVIRK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.48, ALogP 4.62, HBA 4, HBD 4, PSA 112.9, QED 0.34
Compound (SMILES): COc1cc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)ccc1-c1cccc2[nH]nc(N)c12
InChIKey: PECWPLBTIDFGFH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.48, ALogP 4.32, HBA 5, HBD 4, PSA 122.13, QED 0.32
Compound (SMILES): CN(C)Cc1cc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)ccc1-c1cccc2[nH]nc(N)c12
InChIKey: LBVQBTAYORYQEG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.55, ALogP 4.37, HBA 5, HBD 4, PSA 116.14, QED 0.29