lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cccc(Nc2ccccc2C(=O)O)c1
InChIKey: URNBQFPUGNNQRC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIKey: QYOXABROWSLTCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(Cl)cc1
InChIKey: YZTPXKMADXYVOJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Cc1ccc(Nc2ccccc2C(=O)O)cc1
InChIKey: DEFSEYPSVLNHBM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIKey: ZOXRANQMDRRBBA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.34, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIKey: GWHPRNJPEJWLMA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 257.25, ALogP 2.83, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): COc1ccc(Nc2ccccc2C(=O)O)c([N+](=O)[O-])c1
InChIKey: CTYSRBRZYWDOJY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COc1cc(Nc2ccccc2C(=O)O)cc(OC)c1
InChIKey: OFXPEUIIMJGNFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): Cc1cc(C)cc(Nc2ccccc2C(=O)O)c1
InChIKey: LQAICXZTMFLLTO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cccc(C(F)(F)F)c2)c1
InChIKey: SYOGBWKYDIRMQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 311.26, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccccc2)c1
InChIKey: MFKNPBLMWQGRDT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccccc2OC)c1
InChIKey: ZNQRWRWZLROIBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: MCACNFODOSSNSR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cccc(Cl)c2)c1
InChIKey: WEWLXMGHAPJORY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.71, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): COc1cccc(Nc2cc(OC)ccc2C(=O)O)c1
InChIKey: WKVVYZAWSBHCMA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cccc(C)c2)c1
InChIKey: CKNAJSIREWUAJH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 257.29, ALogP 3.45, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cccc(C(=O)O)c2)c1
InChIKey: KZVUSRBUDSSXLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 287.27, ALogP 2.84, HBA 4, HBD 3, PSA 95.86, QED 0.78
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: NBJNKNNLOVUQTO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(C(C)=O)cc2)c1
InChIKey: UHBLLMGVELIEAN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.3, ALogP 3.34, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(Cl)cc2)c1
InChIKey: MWSUOFCNDAGVCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 277.71, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(Br)cc2)c1
InChIKey: XXBQFIRXYKENCR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 322.16, ALogP 3.9, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): COc1ccc(Nc2cc(OC)ccc2C(=O)O)cc1
InChIKey: ONPZNCAHTWFCCX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(C)cc2)c1
InChIKey: HWDXZIQVHFJAID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 257.29, ALogP 3.45, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4F)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: NTUAWRQDBAVJLK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 596.62, ALogP 4.7, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KAPZNJYOKZDXPF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DACGAATZKIWONI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(C3CCCCC3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: ZREIKOVBKPAVMW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.64, ALogP 4.94, HBA 7, HBD 1, PSA 102.76, QED 0.47
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(N3CCC3=O)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: OQZGBAAWFMGASB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 513.56, ALogP 2.63, HBA 8, HBD 1, PSA 123.07, QED 0.41
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: RDLFTIVVLBBTMX-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 377.51, ALogP 4.32, HBA 3, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: RXLUEXNYUSGGGM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 684.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 333.5, ALogP 4.86, HBA 2, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): N[C@@H](CSC(CCc1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: BJAMPDNXVOSYHO-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 15836 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.54, ALogP 4.71, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): N[C@@H](CSC(Cc1cccc(Cl)c1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: SEDWTAHEZSPLKV-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 237.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.95, ALogP 4.97, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): N[C@@H](CSC(Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: MTVKGNPMUCZBPI-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 455.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 411.95, ALogP 4.97, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): N[C@@H](CSC(Cc1ccc(Cl)c(Cl)c1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: NBHXFMHRNJOFPO-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 5278 nM (pChEMBL 5.28000020980835)
Descriptors: MW 446.4, ALogP 5.62, HBA 3, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1ccncc1
InChIKey: ORYOHVYTZMPGAJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 942.2 nM (pChEMBL 6.03000020980835)
Descriptors: MW 320.46, ALogP 4.07, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): NCCSC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: DZJWJRHSMMBHIJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.48, ALogP 4.51, HBA 3, HBD 1, PSA 43.09, QED 0.64
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccccc1F)C(=O)O
InChIKey: NMNHRKVBNLEXKT-BBQAJUCSSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 216.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 395.5, ALogP 4.46, HBA 3, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1cccc(Cl)c1)C(=O)O
InChIKey: CGMVZNSFIJEYOK-BBQAJUCSSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 128.9 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.95, ALogP 4.97, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1cccc(O)c1)C(=O)O
InChIKey: MAMGUVPVCXVLOC-BBQAJUCSSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 393.51, ALogP 4.02, HBA 4, HBD 3, PSA 83.55, QED 0.54
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccc(F)cc1)C(=O)O
InChIKey: OTLCMKQJGDNWTD-BBQAJUCSSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 150.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.5, ALogP 4.46, HBA 3, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)O
InChIKey: KYNILLMSOZOSFT-BBQAJUCSSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 411.95, ALogP 4.97, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): Cc1ccc(C(Cc2ccccc2)(SC[C@H](N)C(=O)O)c2ccccc2)cc1
InChIKey: JQBVPOFOTJWHFA-OWJIYDKWSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 167.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 391.54, ALogP 4.63, HBA 3, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccc(O)cc1)C(=O)O
InChIKey: HDUFMLZMVUMKIL-BBQAJUCSSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 159.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.51, ALogP 4.02, HBA 4, HBD 3, PSA 83.55, QED 0.54
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: SVYAJSPCPSKHJH-BBQAJUCSSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 191.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.4, ALogP 5.62, HBA 3, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccccc1)c1ccccc1F
InChIKey: WITLBIJKJWFEOJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 789.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.49, ALogP 5, HBA 2, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccccc1)c1cccc(Cl)c1
InChIKey: SDPXBXLXBUVGPF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 367.95, ALogP 5.52, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccccc1)c1cccc(O)c1
InChIKey: SMJWIGDRUAPMSN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 256.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 349.5, ALogP 4.57, HBA 3, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIKey: RVNWBDVAULKSHY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 577.9 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.49, ALogP 5, HBA 2, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VEENITYNLWXOSY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.95, ALogP 5.52, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): Cc1ccc(C(Cc2ccccc2)(SCCN)c2ccccc2)cc1
InChIKey: TZCLXJBTBXHZCS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 171.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 347.53, ALogP 5.17, HBA 2, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccccc1)c1ccc(O)cc1
InChIKey: CFENRMXBRFSGKL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 665.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 349.5, ALogP 4.57, HBA 3, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: PBANVAMHRBGQGT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 229.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.39, ALogP 6.17, HBA 2, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccc(Cl)cc1)c1cccc(Cl)c1)C(=O)O
InChIKey: IWWVAZMDKATSOE-BBQAJUCSSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 567.5 nM (pChEMBL 6.25)
Descriptors: MW 446.4, ALogP 5.62, HBA 3, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)O
InChIKey: CTFLKIYVDOGKNQ-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 178.2 nM (pChEMBL 6.75)
Descriptors: MW 413.49, ALogP 4.6, HBA 3, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): N[C@@H](CSC(Cc1ccccc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)O
InChIKey: VXGWMLNDFBTSOR-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 251.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.4, ALogP 5.62, HBA 3, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): Cc1ccc(C(Cc2ccccc2)(SC[C@H](N)C(=O)O)c2ccc(C)cc2)cc1
InChIKey: SJWNLPHLEVRWGQ-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 106.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 405.56, ALogP 4.93, HBA 3, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccc(Cl)cc1)c1cccc(Cl)c1
InChIKey: LEJZJCGXVRJLPC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 436.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 402.39, ALogP 6.17, HBA 2, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XDRJNNXOEYWSKP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 587.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 369.48, ALogP 5.14, HBA 2, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): NCCSC(Cc1ccccc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: TVCXBVNVLLPBID-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 403.7 nM (pChEMBL 6.389999866485596)
Descriptors: MW 402.39, ALogP 6.17, HBA 2, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): Cc1ccc(C(Cc2ccccc2)(SCCN)c2ccc(C)cc2)cc1
InChIKey: NMPWDWDBTJIQFK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.55, ALogP 5.48, HBA 2, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccncc1)C(=O)O
InChIKey: HACLKTIXGPAMAV-IBGZPJMESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 514.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.47, ALogP 3.52, HBA 4, HBD 2, PSA 76.21, QED 0.67
Compound (SMILES): C[C@@H]1OC(C)(C)O[C@H]1C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: FATWEDBJJYSZOL-XLDGYAMZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): CCC1(CC)OC[C@H](C(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: PIPNMGRIVITFEC-BPGUCPLFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 533.52, ALogP 4.3, HBA 8, HBD 1, PSA 111.6, QED 0.26
Compound (SMILES): Nc1nc(S(=O)(=O)CCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DRFSZHYHGYDGMT-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 515.53, ALogP -1.72, HBA 13, HBD 5, PSA 228.05, QED 0.17
Compound (SMILES): Nc1nc(SCCc2ccc(C(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OATSKNIBVCRQCS-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.47, ALogP 0.05, HBA 11, HBD 5, PSA 176.84, QED 0.24
Compound (SMILES): Nc1nc(SCC(=O)O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PBCOOMVAWMAWKA-TZQXKBMNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 357.35, ALogP -1.8, HBA 11, HBD 5, PSA 176.84, QED 0.3
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2ccccc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: ZEZBTZJDUZIGPQ-CRAIPNDOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 349.44, ALogP 3.52, HBA 3, HBD 3, PSA 73.05, QED 0.68
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCCO2
InChIKey: GFIVAICXNHIFGK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.4, ALogP 4.25, HBA 4, HBD 2, PSA 76.24, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)OCCO2
InChIKey: BLFYHCYJCRNVIH-GOEBONIOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 377.44, ALogP 3.79, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): CN1CC[C@@H](NC(=O)c2ccc3c(c2)OCCO3)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: WJZXLGBXZRBBHC-CRAIPNDOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 392.46, ALogP 2.9, HBA 5, HBD 2, PSA 79.48, QED 0.72
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2ccc3c(c2)OCCO3)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: LYAJEDCSRBEEKH-CRAIPNDOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.47, ALogP 3.29, HBA 5, HBD 3, PSA 91.51, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2CCN(C)[C@@H](c3nc4ccccc4[nH]3)C2)cc1
InChIKey: WAMGMBQXLMDUCU-DNVCBOLYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.46, ALogP 3.53, HBA 4, HBD 3, PSA 82.28, QED 0.65
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: RXTFXQUMCIINQD-CRAIPNDOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.44, ALogP 4.54, HBA 3, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: XAJBFYACHVQOEW-CRAIPNDOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.88, ALogP 4.17, HBA 3, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: SFNSLLSYNZWZQG-VQIMIIECSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.45, ALogP 3.39, HBA 4, HBD 3, PSA 96.84, QED 0.65
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: KQGCUNKVTNXVJV-VQIMIIECSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 374.45, ALogP 3.39, HBA 4, HBD 3, PSA 96.84, QED 0.65
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2cccnc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: QTYYJMBZPFCFLM-CXAGYDPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.43, ALogP 2.91, HBA 4, HBD 3, PSA 85.94, QED 0.68
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2cccc(OC)c2)cc1
InChIKey: MJNUQNOAEWRZCF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 derived from IL1beta and TNFalpha stimulated human HeLa cells microsomal fraction using PGH2 as substrate preincubated for 30 mins prior to substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 538.05, ALogP 6.98, HBA 5, HBD 1, PSA 73.22, QED 0.23
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1
InChIKey: WIHNSQZTGLHSEE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 derived from IL1beta and TNFalpha stimulated human HeLa cells microsomal fraction using PGH2 as substrate preincubated for 30 mins prior to substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 508.02, ALogP 6.97, HBA 4, HBD 1, PSA 63.99, QED 0.26
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1cccc(Cl)c1
InChIKey: AFZODIMDBGLTEO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 derived from IL1beta and TNFalpha stimulated human HeLa cells microsomal fraction using PGH2 as substrate preincubated for 30 mins prior to substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 466.37, ALogP 5.96, HBA 4, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccccc1Cl
InChIKey: CUSWBXVOIDRDJK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 derived from IL1beta and TNFalpha stimulated human HeLa cells microsomal fraction using PGH2 as substrate preincubated for 30 mins prior to substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.37, ALogP 5.96, HBA 4, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2c(=O)n1Cc1cccc(Cl)c1
InChIKey: XJGHJRBMZZOFNF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 derived from IL1beta and TNFalpha stimulated human HeLa cells microsomal fraction using PGH2 as substrate preincubated for 30 mins prior to substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.36, ALogP 6.1, HBA 4, HBD 1, PSA 63.99, QED 0.36
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3C)cc2c(=O)n1Cc1cccc(Cl)c1
InChIKey: AINWOPCQJLJGDT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 derived from IL1beta and TNFalpha stimulated human HeLa cells microsomal fraction using PGH2 as substrate preincubated for 30 mins prior to substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 445.95, ALogP 5.61, HBA 4, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): CCCN(CCC)c1cccc2nc(Oc3c(C)cc(C)cc3C)c(C)cc12
InChIKey: DSHHMBCGYNCLMX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.54, ALogP 6.89, HBA 3, HBD 0, PSA 25.36, QED 0.45
Compound (SMILES): CCCN(CCC)c1cccc2nc(Oc3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: QNEGIRBIDXLQTH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 438.57, ALogP 6.13, HBA 6, HBD 0, PSA 53.05, QED 0.36
Compound (SMILES): COCc1cc(OC)c(Oc2nc3cccc(N(CC4CCOCC4)CC4CC4)c3cc2C)c(OC)c1
InChIKey: YPOLNQHEJVEKCJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.64, ALogP 6.14, HBA 7, HBD 0, PSA 62.28, QED 0.31
Compound (SMILES): CCN(CC1CCOCC1)c1cccc2nc(Oc3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: VVAPCBFQSJRQEX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 480.61, ALogP 5.75, HBA 7, HBD 0, PSA 62.28, QED 0.37
Compound (SMILES): COCc1cc(OC)c(Oc2nc3cccc(N(CC4CC4)C4CCOCC4)c3cc2C)c(OC)c1
InChIKey: LBADOEUQCDRLKE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.62, ALogP 5.89, HBA 7, HBD 0, PSA 62.28, QED 0.35
Compound (SMILES): CCN(c1cccc2nc(Oc3c(OC)cc(COC)cc3OC)c(C)cc12)C1CCOCC1
InChIKey: GONAGTNBTKCNNH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 466.58, ALogP 5.5, HBA 7, HBD 0, PSA 62.28, QED 0.41
Compound (SMILES): CCC(CC)Nc1cccc2nc(Oc3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: SQMODRQGSOREHD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.54, ALogP 6.1, HBA 6, HBD 1, PSA 61.84, QED 0.42
Compound (SMILES): COCc1cc(OC)c(Oc2nc3cccc(NC4CCCCC4)c3cc2C)c(OC)c1
InChIKey: VLULIAGJCRKIBU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.55, ALogP 6.24, HBA 6, HBD 1, PSA 61.84, QED 0.45
Compound (SMILES): CCN(Cc1ccncc1)c1cccc2nc(Oc3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: VSAGEAFBCQDAPJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 5.92, HBA 7, HBD 0, PSA 65.94, QED 0.28
Compound (SMILES): CCN(CC)c1cccc2nc(Oc3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: IKSISVAMLLOCTM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.51, ALogP 5.35, HBA 6, HBD 0, PSA 53.05, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)cc1
InChIKey: SEXRIOKVROQFNA-GAKBQJCISA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 (unknown origin) expressed in human AD293 cells assessed as inhibition of LPS/ATP-stimulated TLR4/NF-kB signaling pathway after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 650.81, ALogP 5.26, HBA 9, HBD 3, PSA 139.59, QED 0.2
Compound (SMILES): CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QCWCABDSXQYDST-GWKRVTOESA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Inhibition of Escherichia coli HPPK using [alpha-33P]ATP after 30 mins
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 634.64, ALogP -3.68, HBA 17, HBD 8, PSA 307.81, QED 0.11
Compound (SMILES): C=CCCC(=O)Nc1ccc(C(=O)N2CCc3nc(C(=O)NO)sc3C2)cc1
InChIKey: OWHBIYPVUQYBPR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 400.46, ALogP 2.37, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)N3CCc4nc(C(=O)NO)sc4C3)cc2)cc1
InChIKey: MUFLGCDHPGLRNJ-NYYWCZLTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.53, ALogP 3.12, HBA 7, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCc3nc(C(=O)NO)sc3C2)cc1)c1ccc(-c2ccccc2)s1
InChIKey: FGGKPKQDDAAFDG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 504.59, ALogP 4.44, HBA 7, HBD 3, PSA 111.63, QED 0.27
Compound (SMILES): C=CCCC(=O)NCCCN1CCc2nc(C(=O)NO)sc2C1
InChIKey: HLGIHLXAJWOAQC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 58670 nM (pChEMBL 4.230000019073486)
Descriptors: MW 338.43, ALogP 1.09, HBA 6, HBD 3, PSA 94.56, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCN1CCc2nc(C(=O)NO)sc2C1
InChIKey: CBURELMOKMIBNL-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 39430 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.48, ALogP 1.84, HBA 6, HBD 3, PSA 94.56, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCN2CCc3nc(C(=O)NO)sc3C2)cc1
InChIKey: PCYQTUOAMLWLBY-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 416.5, ALogP 1.85, HBA 7, HBD 3, PSA 103.79, QED 0.26
Compound (SMILES): O=C(NCCCN1CCc2nc(C(=O)NO)sc2C1)c1ccc(-c2ccccc2)s1
InChIKey: UNAMALAEOWCFPX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 442.57, ALogP 3.17, HBA 7, HBD 3, PSA 94.56, QED 0.3
Compound (SMILES): C=CCCC(=O)NCCCCN1CCc2nc(C(=O)NO)sc2C1
InChIKey: JSDPPPPHWBVFBX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 24750 nM (pChEMBL 4.610000133514404)
Descriptors: MW 352.46, ALogP 1.48, HBA 6, HBD 3, PSA 94.56, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCc2nc(C(=O)NO)sc2C1
InChIKey: IWJUPSSAMNLEFD-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 40120 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.5, ALogP 2.23, HBA 6, HBD 3, PSA 94.56, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCCN2CCc3nc(C(=O)NO)sc3C2)cc1
InChIKey: IHGNHBSRLZAZHQ-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 35070 nM (pChEMBL 4.460000038146973)
Descriptors: MW 430.53, ALogP 2.24, HBA 7, HBD 3, PSA 103.79, QED 0.24
Compound (SMILES): O=C(NCCCCN1CCc2nc(C(=O)NO)sc2C1)c1ccc(-c2ccccc2)s1
InChIKey: NCBNNZIQLTWXDS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.59, ALogP 3.56, HBA 7, HBD 3, PSA 94.56, QED 0.27
Compound (SMILES): C=CCCC(=O)Nc1ccc(C(C)N2CCc3nc(C(=O)NO)sc3C2)cn1
InChIKey: WKJHHYTZCOBXBE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 65710 nM (pChEMBL 4.179999828338623)
Descriptors: MW 401.49, ALogP 2.68, HBA 7, HBD 3, PSA 107.45, QED 0.37
Compound (SMILES): CC(c1ccc(NC(=O)/C=C/c2ccccc2)nc1)N1CCc2nc(C(=O)NO)sc2C1
InChIKey: WQKUDUNZTFANRI-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 449.54, ALogP 3.43, HBA 7, HBD 3, PSA 107.45, QED 0.3