lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: DNQJMGZWLHSLGF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 478.4, ALogP 5.96, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: NOFMLOXJOVDRNZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 512.41, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(OCC2CCCCC2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: UOIVCSFHXNKXJG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.46, ALogP 6.74, HBA 4, HBD 1, PSA 72.47, QED 0.38
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)NC(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: ALGDADFQFCMFIE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 528.41, ALogP 6.58, HBA 5, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)NC(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: SQEUGDJAGHDKKB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 557.84, ALogP 7.1, HBA 5, HBD 1, PSA 96.26, QED 0.27
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: YGWSSKSSHJIHIE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 577.83, ALogP 7.13, HBA 6, HBD 1, PSA 115.61, QED 0.18
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: CNLIMYZMAYAGAI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 634.38, ALogP 8.61, HBA 4, HBD 1, PSA 72.47, QED 0.22
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: YVZDMERNZGRSJX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 516.38, ALogP 6.71, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): CCOc1ccc(Oc2ccc(S(=O)(=O)NC(=O)c3cccc(-c4ccc(Cl)c(Cl)c4)c3)cc2)cc1
InChIKey: NTOKZWCGGSZEAX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC labeled Bak BH3 peptide from Bcl-xL after 10 mins by Fluorescence Polarization assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 542.44, ALogP 6.97, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UAGLKJAPRSHHAX-ZFALSOKSSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(Cc3ccc(NC(=O)CCc4nc5ccccc5[nH]4)cc3)nc2c1
InChIKey: VRHPRHZYIOPTDO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 409.49, ALogP 4.91, HBA 3, HBD 3, PSA 86.46, QED 0.37
Compound (SMILES): CCn1c(-c2ccccc2)cnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1
InChIKey: VFXCOMJJWDHKBY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.59, ALogP 6.35, HBA 4, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): CCn1c(-c2ccccc2)cnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: ZBWHAGMELCUFJM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 422.58, ALogP 5.11, HBA 6, HBD 1, PSA 70.71, QED 0.56
Compound (SMILES): N#Cc1c(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)[nH]2)sc2c1CCCC2
InChIKey: HEXVPDPSGJRBQW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 428.97, ALogP 5.27, HBA 5, HBD 2, PSA 81.57, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c(Cc3ccc(NC(=O)C(C)Oc4ccccc4)cc3)nc2c1
InChIKey: ANJZCFUZSLOKBA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.47, ALogP 4.87, HBA 3, HBD 2, PSA 67.01, QED 0.5
Compound (SMILES): Cc1sc2ncn3c(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nnc3c2c1C
InChIKey: FMOINBIQSWOJDS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 454.61, ALogP 4.5, HBA 9, HBD 1, PSA 95.97, QED 0.46
Compound (SMILES): COCCn1c(-c2ccccc2)cnc1SCC(=O)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: IFIFPOXIVQHJMU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 528.7, ALogP 4.14, HBA 8, HBD 1, PSA 93.53, QED 0.35
Compound (SMILES): O=C(CNc1ccc(S(=O)(=O)N2CCCCC2)cc1)CSc1ncc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: NPQHIVFUTZPBRA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR using trypanothione as substrate preincubated for 10 mins
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 581.16, ALogP 6.14, HBA 7, HBD 1, PSA 84.3, QED 0.23
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(Cl)c2)c1
InChIKey: UAYPWJGHCQAPDA-BEFAXECRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.92, ALogP 3.15, HBA 5, HBD 3, PSA 72.2, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2ccccc2Cl)c1
InChIKey: JVSYUOBMDVYGPZ-BEFAXECRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.92, ALogP 3.15, HBA 5, HBD 3, PSA 72.2, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)c2cccc(F)c2)c1
InChIKey: NOLWAWWUERSXHH-VBHUFULTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.48, ALogP 2.56, HBA 5, HBD 3, PSA 72.2, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cc(F)cc(Cl)c2)c1
InChIKey: WCMZHGFWPJYQKM-KUHUBIRLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.91, ALogP 3.29, HBA 5, HBD 3, PSA 72.2, QED 0.52
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2F)c1
InChIKey: SGDIVHJKRFAKAS-KDOFPFPSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as reduction in formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.46, ALogP 2.78, HBA 5, HBD 3, PSA 72.2, QED 0.42
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(Cl)cccc1Cl
InChIKey: STWHREOANIRLRZ-JOCHJYFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 525.48, ALogP 5.92, HBA 5, HBD 1, PSA 71.69, QED 0.41
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1
InChIKey: GATRKIHNNXZEBD-RUZDIDTESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 4.61, HBA 5, HBD 1, PSA 71.69, QED 0.56
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1F
InChIKey: DOINMYWEKZAPKB-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 474.58, ALogP 4.75, HBA 5, HBD 1, PSA 71.69, QED 0.54
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1Cl
InChIKey: GMHOIIVIWBAYBP-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 491.04, ALogP 5.26, HBA 5, HBD 1, PSA 71.69, QED 0.49
Compound (SMILES): N#Cc1ccccc1COc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N
InChIKey: NHXSULDTYDKXNA-AREMUKBSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 4.48, HBA 6, HBD 1, PSA 95.48, QED 0.53
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1C(F)(F)F
InChIKey: VBZNTJZERXQKQT-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 524.59, ALogP 5.63, HBA 5, HBD 1, PSA 71.69, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(COc2cc(-c3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3)cnc2N)cc1
InChIKey: XRNCYEAKFAKLOH-MUUNZHRXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 512.7, ALogP 5.91, HBA 5, HBD 1, PSA 71.69, QED 0.43
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccc(Cl)cc1Cl
InChIKey: JMBWJOYTUHXLOP-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 525.48, ALogP 5.92, HBA 5, HBD 1, PSA 71.69, QED 0.41
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(F)cccc1Cl
InChIKey: LDEBBWLEDFNOEV-JOCHJYFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 509.03, ALogP 5.4, HBA 5, HBD 1, PSA 71.69, QED 0.46
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(F)ccc(F)c1Cl
InChIKey: MRXRQVJWPLAKHY-OAQYLSRUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 527.02, ALogP 5.54, HBA 5, HBD 1, PSA 71.69, QED 0.41
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIKey: WONIGLPPCGGIDN-LMNIDFBRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 541.04, ALogP 6.1, HBA 5, HBD 1, PSA 71.69, QED 0.37
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl
InChIKey: LVGDISGNKYDSAM-LEQGEALCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.51, ALogP 6.48, HBA 5, HBD 1, PSA 71.69, QED 0.37
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: GFGWSTWJMPPEJB-LMNIDFBRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 557.5, ALogP 6.62, HBA 5, HBD 1, PSA 71.69, QED 0.33
Compound (SMILES): CC(Oc1cccnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: IEKMAKBQCRKWLS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.15, ALogP 4.25, HBA 3, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): CC(Oc1cc(Br)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: URFUZAZEKBBCEY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 380.04, ALogP 5.01, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): CC(Oc1cc(C#N)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VIGFRDNZWPHYHT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.16, ALogP 4.12, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): CC(Oc1cc(NC(=O)c2ccccc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VMYRSZYEJHEZMA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.27, ALogP 5.5, HBA 4, HBD 2, PSA 77.24, QED 0.53
Compound (SMILES): CC(Oc1cc(-c2ccccc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: XVADSHHYRFVFSJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 377.25, ALogP 5.92, HBA 3, HBD 1, PSA 48.14, QED 0.57
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: QKKQTHMHWWMDSY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 557.5, ALogP 6.62, HBA 5, HBD 1, PSA 71.69, QED 0.35
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)NCCN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: DWRSFLPJFKITBF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 517.43, ALogP 5.74, HBA 5, HBD 2, PSA 80.48, QED 0.37
Compound (SMILES): CC(Oc1cc(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KOOGZNWWYRPBFJ-XYPWUTKMSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 517.43, ALogP 5.74, HBA 5, HBD 2, PSA 80.48, QED 0.42
Compound (SMILES): CC(Oc1cc(-n2cccn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: MKDWOPYFYVHZCU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 367.21, ALogP 4.44, HBA 5, HBD 1, PSA 65.96, QED 0.69
Compound (SMILES): CC(Oc1cc(-c2cn(C)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: WLWMSFIVIJARDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 381.24, ALogP 4.65, HBA 5, HBD 1, PSA 65.96, QED 0.67
Compound (SMILES): CC(Oc1cc(-c2nccs2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: GCKFRNJDXNHRHZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 384.26, ALogP 5.37, HBA 5, HBD 1, PSA 61.03, QED 0.61
Compound (SMILES): CC(Oc1cc(-c2cnoc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: UCMZYCZLKJBNGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.2, ALogP 4.9, HBA 5, HBD 1, PSA 74.17, QED 0.66
Compound (SMILES): CC(Oc1cc(-c2ccn[nH]2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: DROZDYQMLMYEQK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.21, ALogP 4.64, HBA 4, HBD 2, PSA 76.82, QED 0.66
Compound (SMILES): CC(Oc1cc(-c2cn[nH]c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VTOQQRYPFKINSB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.21, ALogP 4.64, HBA 4, HBD 2, PSA 76.82, QED 0.66
Compound (SMILES): Cc1n[nH]c(C)c1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIKey: IRXCSICESJPHTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.27, ALogP 5.26, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): CC(Oc1cc(-c2cnn(C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: HFWGLLLEYWODRG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 381.24, ALogP 4.65, HBA 5, HBD 1, PSA 65.96, QED 0.67
Compound (SMILES): CC(Oc1cc(-c2cnn(C(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: JHPYCETZLQWNOY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 409.29, ALogP 5.69, HBA 5, HBD 1, PSA 65.96, QED 0.55
Compound (SMILES): CC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: NJNFJKUWAWYKBY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET kinase expressed in A549 cells assessed as inhibition of HGF-induced autophosphorylation by ELISA method
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 523.44, ALogP 4.53, HBA 7, HBD 2, PSA 98.3, QED 0.4
Compound (SMILES): Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCNCC2)c2cnc(O)cc2n1C1CCCCC1
InChIKey: JNWTXCIRYUDWGA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 466.56, ALogP 4.84, HBA 6, HBD 2, PSA 79.62, QED 0.58
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2cnc(O)cc2n1C1CCCCC1
InChIKey: AKLMVXPTDFTPSA-KRWDZBQOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.56, ALogP 4.92, HBA 6, HBD 2, PSA 79.62, QED 0.57
Compound (SMILES): Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2cnc(O)cc2n1C1CCCCC1
InChIKey: LUHVOCYSMWXAQK-KRWDZBQOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.58, ALogP 5.23, HBA 6, HBD 2, PSA 79.62, QED 0.53
Compound (SMILES): COc1cc2c(cn1)c(C(=O)N1CCN[C@@H](C)C1)c(Cc1cccc(F)c1C)n2C1CCCCC1
InChIKey: JRIXSNMKSIZXGS-SFHVURJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 478.61, ALogP 5.02, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCN[C@@H](C)C2)c2cnc(O)cc2n1C1CCCCC1
InChIKey: PIYSUEWVCUUFEM-KRWDZBQOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 464.59, ALogP 4.72, HBA 5, HBD 2, PSA 70.39, QED 0.59
Compound (SMILES): COC[C@H]1CN(C(=O)c2c(Cc3cccc(F)c3C)n(C3CCCCC3)c3cc(OC)ncc23)CCN1
InChIKey: BBKCWSUBHZNUGG-OAQYLSRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 508.64, ALogP 4.65, HBA 6, HBD 1, PSA 68.62, QED 0.5
Compound (SMILES): COc1cc2c(cn1)c(C(=O)N1CCN[C@@H](CO)C1)c(Cc1cccc(F)c1C)n2C1CCCCC1
InChIKey: JGZQMYWCBHMPPO-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 494.61, ALogP 3.99, HBA 6, HBD 2, PSA 79.62, QED 0.54
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCN[C@@H](CO)C2)c2cnc(O)cc2n1C1CCCCC1
InChIKey: JGUFKNODFOVETJ-LJQANCHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 2 hrs by spectrofluorometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.58, ALogP 3.69, HBA 6, HBD 3, PSA 90.62, QED 0.52
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)cc1)c1ccccc1
InChIKey: OIMWGRZLNRQIGU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.81, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=C(Nc1ccc(CC(O)c2ccccc2)cc1)c1ccccc1Cl
InChIKey: PITHTZJGIBVHTN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.83, ALogP 4.87, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(Nc1ccc(/C=C/c2ccccc2)cc1)c1ccccc1Cl
InChIKey: LMDSUMQNYXYXBJ-ZHACJKMWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 333.82, ALogP 5.76, HBA 1, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): O=C(Cc1ccc(NC(=O)c2ccccc2Cl)cc1)c1ccccc1
InChIKey: ITLBPKXXBVQYGP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.82, ALogP 5.02, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3)cs2)cc1)c1ccccc1Cl
InChIKey: OPVREALSYXJQPI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.9, ALogP 6.38, HBA 3, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3)c(C(F)(F)F)o2)cc1)c1ccccc1Cl
InChIKey: NGZBROVMEZFFKM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.82, ALogP 6.93, HBA 3, HBD 1, PSA 55.13, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1)c1ccccc1Cl
InChIKey: IMMNYJPTNIWRMO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.83, ALogP 5.91, HBA 3, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): Cc1oc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)nc1-c1ccccc1
InChIKey: ZRNCTFRKDRWUBT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.85, ALogP 6.22, HBA 3, HBD 1, PSA 55.13, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3)co2)cc1)c1ccccc1Cl
InChIKey: LUKYCZAFFFGYFU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.83, ALogP 5.91, HBA 3, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccccc1Cl
InChIKey: WBYRHHSGTGEDGI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.82, ALogP 5.31, HBA 4, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2coc(-c3ccccc3)n2)cc1)c1ccccc1Cl
InChIKey: FNDZBCKCGJZQSS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.83, ALogP 5.91, HBA 3, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2cccc(-c3ccccc3)c2)cc1)c1ccccc1Cl
InChIKey: YWCQFUMHTWJNBJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 383.88, ALogP 6.93, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2cc(-c3ccccc3)ccn2)cc1)c1ccccc1Cl
InChIKey: RMSFNUADGQRBNN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 384.87, ALogP 6.32, HBA 2, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(-c3ccccc3)n2)cc1)c1ccccc1Cl
InChIKey: CPKGJKXYTLNLMB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.85, ALogP 5.72, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2cncc(-c3ccccc3)c2)cc1)c1ccccc1Cl
InChIKey: PRNXAIHIQHYNRE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.87, ALogP 6.32, HBA 2, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2cccc(-c3ccccc3)n2)cc1)c1ccccc1Cl
InChIKey: GGBKBEXPUBXOCS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 384.87, ALogP 6.32, HBA 2, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2nccc(-c3ccccc3)n2)cc1)c1ccccc1Cl
InChIKey: FOTLKXNAIMRPPB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 385.85, ALogP 5.72, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2cc(-c3ccccc3)ncn2)cc1)c1ccccc1Cl
InChIKey: MYHPWCWLENPWDT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 385.85, ALogP 5.72, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(-c3ccccc3)c2)cc1)c1ccccc1Cl
InChIKey: CWNYUTULGYMZAL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO expressed in HEPM cells assessed as reduction of GLI expression after 24 hrs by Quantigene assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 384.87, ALogP 6.32, HBA 2, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): Cc1ccccc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: BQGVETYFBZWWQW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.49, ALogP 4.17, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): Cc1ccc(C)c(Oc2c(C(=O)N3CCNCC3)c3ncccc3n2-c2ccccc2)c1
InChIKey: MIBPTBOQIKZVOD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.52, ALogP 4.48, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): O=C(c1c(Oc2ccccc2F)n(-c2ccccc2)c2cccnc12)N1CCNCC1
InChIKey: DXTWLJAJRHALSB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 416.46, ALogP 4, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): O=C(c1c(Oc2cccc(F)c2F)n(-c2ccccc2)c2cccnc12)N1CCNCC1
InChIKey: KFTUBWMKGILUGV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.45, ALogP 4.14, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): O=C(c1c(Oc2cc(F)ccc2F)n(-c2ccccc2)c2cccnc12)N1CCNCC1
InChIKey: MIRBWZLNJHIWSD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.45, ALogP 4.14, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: UQSWCPMLYWOWOD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 430.48, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: WGBJLWOTOSXBKH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.48, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: HDEHLTZZFKVMQF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.48, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): O=C(c1c(Oc2cc(F)ccc2Cl)n(-c2ccccc2)c2cccnc12)N1CCNCC1
InChIKey: NYWCANYSFKVUNN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 450.9, ALogP 4.66, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): Cc1cc(F)c(F)cc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: IMLAHPDZDQJWEN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 448.47, ALogP 4.45, HBA 5, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: LIMOPKQJPURYKV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 448.47, ALogP 4.45, HBA 5, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: FPFMCMNHOVBMLD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.52, ALogP 4.48, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: DLUGZHBBRDGBME-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 444.51, ALogP 4.62, HBA 5, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): Cc1cccc(C)c1Sc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: JMWORWQLZQVPDR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.59, ALogP 4.84, HBA 5, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2cccnc12)N1CCNCC1
InChIKey: SQSFQDSWGXIFAO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): CC(c1ccccc1)c1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: JCSAEZOESPJBNO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.52, ALogP 4.22, HBA 4, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): Cc1ccccc1Cc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: OTHVLUVJALFSAG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.52, ALogP 3.97, HBA 4, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): O=C(c1c(Cc2cccc(F)c2F)n(-c2ccccc2)c2cccnc12)N1CCNCC1
InChIKey: HTLIAMARUGLDNT-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 432.47, ALogP 3.94, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): Cc1cc(F)cc(C)c1Cc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: YPEUHWRGCCJAPS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 442.54, ALogP 4.42, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: WJGPWEZOTBEYDR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.51, ALogP 4.11, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1C1CCCCC1
InChIKey: PKGITMAZNDYLEE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.57, ALogP 5, HBA 5, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2ncccc2n1C1CCCCC1
InChIKey: KGUJYRTYDONZSI-FQEVSTJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.6, ALogP 5.38, HBA 5, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2ncccc2n1-c1ccccc1
InChIKey: WHPAXOCKLYOINS-FQEVSTJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 440.55, ALogP 4.87, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](CO)C2)c2ncccc2n1C1CCCCC1
InChIKey: NBHAHJUVDBZLNM-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.59, ALogP 4.36, HBA 6, HBD 2, PSA 79.62, QED 0.59