lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc2nc(-c3n[nH]c4ncc(-c5cccnc5)cc34)[nH]c2c1
InChIKey: FBOWMTQWOXQRFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.33, ALogP 3.7, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): CCc1nc(-c2cccc(CS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)s1
InChIKey: YXXFOUVUDFUWQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 639.81, ALogP 5.61, HBA 10, HBD 1, PSA 121.28, QED 0.22
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5ccccc5F)c4)n3)cn2)CC1
InChIKey: CIIUGLSRFAGNDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 672.81, ALogP 6.14, HBA 10, HBD 2, PSA 133.31, QED 0.19
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5cccc(F)c5)c4)n3)cn2)CC1
InChIKey: WJHUFIVGAPQFKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 672.81, ALogP 6.14, HBA 10, HBD 2, PSA 133.31, QED 0.19
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)n3)cn2)CC1
InChIKey: GMZHHUMQOXMDBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 672.81, ALogP 6.14, HBA 10, HBD 2, PSA 133.31, QED 0.19
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)n3)cn2)CC1
InChIKey: LHCIBQLPMCBTDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 689.27, ALogP 6.65, HBA 10, HBD 2, PSA 133.31, QED 0.17
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5cc(F)ccc5F)c4)n3)cn2)CC1
InChIKey: QTOGPRWMBWUBLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 690.8, ALogP 6.28, HBA 10, HBD 2, PSA 133.31, QED 0.18
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4)n3)cn2)CC1
InChIKey: HQNPPVKXVPZYRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 690.8, ALogP 6.28, HBA 10, HBD 2, PSA 133.31, QED 0.18
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: LFYJXEXEFATBPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 649.75, ALogP 6.44, HBA 10, HBD 2, PSA 122.23, QED 0.19
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: AEUDFMRQSRTMSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease in ERK phosphorylation incubated for 1 hr by immunoassay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 667.74, ALogP 6.58, HBA 10, HBD 2, PSA 122.23, QED 0.18
Compound (SMILES): CC(C)c1nc(-c2cc(F)cc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: DLBKYRULRFBWPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction of ERK phosphorylation after 1 hr
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 667.74, ALogP 6.58, HBA 10, HBD 2, PSA 122.23, QED 0.18
Compound (SMILES): CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: KJUCPVIVNLPLEE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 667.74, ALogP 6.58, HBA 10, HBD 2, PSA 122.23, QED 0.18
Compound (SMILES): O=C(COc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)Nc2ccccc2)cc1)NO
InChIKey: SEUBTQOBAJMDTR-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.52, ALogP 2.87, HBA 5, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCC(=O)NO)cc1)C(=O)Nc1ccccc1
InChIKey: QGUVBIVCDWNFOP-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.47, ALogP 2.65, HBA 6, HBD 4, PSA 125.99, QED 0.38
Compound (SMILES): Cl.N[C@@H](Cc1ccc(OCC(=O)NO)cc1)C(=O)Nc1ccccc1
InChIKey: URUHHMGCWSJYOZ-RSAXXLAASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 329.36, ALogP 1.08, HBA 5, HBD 4, PSA 113.68, QED 0.45
Compound (SMILES): O=C(COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)Nc2ccccc2)cc1)NO
InChIKey: KYZSIUBPUAGVTF-QFIPXVFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 463.49, ALogP 3.05, HBA 6, HBD 4, PSA 125.99, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NC(=O)OCc2ccccc2)cc1
InChIKey: ATJUBZOMVQBAQF-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 493.52, ALogP 3.06, HBA 7, HBD 4, PSA 135.22, QED 0.24
Compound (SMILES): O=C(COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(Cl)c2)cc1)NO
InChIKey: NQUSFPFEYTUQQM-QFIPXVFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 497.94, ALogP 3.7, HBA 6, HBD 4, PSA 125.99, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NC(=O)c2ccccc2)cc1
InChIKey: QTPKCOWSACMINE-QFIPXVFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.49, ALogP 2.56, HBA 6, HBD 4, PSA 125.99, QED 0.27
Compound (SMILES): O=C1C2CN(CC3CCCCC3)CCN2C(=O)N1[C@H]1C[C@@H]1c1ccccc1
InChIKey: OSCWCEOAPXDBLA-LFPSWIHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 367.49, ALogP 3.07, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CN(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: POMJOGCHVYMMPX-GNXJLENFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 342.4, ALogP 1.17, HBA 3, HBD 0, PSA 64.17, QED 0.76
Compound (SMILES): O=C(NCc1ccco1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: NVDIRLFIHOWRCO-DVKDBIPTSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 394.43, ALogP 1.99, HBA 4, HBD 1, PSA 86.1, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: XHLJZYGFINEFMX-YTYFACEESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.49, ALogP 2.53, HBA 3, HBD 1, PSA 72.96, QED 0.8
Compound (SMILES): CCCCCCNC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: ZXGBXINOLXYNIY-YTYFACEESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.51, ALogP 2.78, HBA 3, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: LXLSECQHAMOFFZ-PDYHCXRVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.56, ALogP 3.51, HBA 3, HBD 0, PSA 64.17, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: XRMMCTRJDOBPAE-NAVMLSPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: HJDJKEABRRDIIR-YTYFACEESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: IXSRWFOKSJFERU-NAVMLSPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: FCPAQYVBGTWYRV-XSFKQQOJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.88, ALogP 3.52, HBA 3, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: QVWWEXYKGZCQPQ-DVKDBIPTSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 434.45, ALogP 2.45, HBA 5, HBD 1, PSA 91.42, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: TWDSYKIINURWKN-JNLGJKASSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): CN(C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1)c1ccccc1-c1ccccc1
InChIKey: TXYLVPGJBHGBKP-MXYRDWRVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 480.57, ALogP 4.41, HBA 3, HBD 0, PSA 64.17, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: KUTOHIIOLPBTSW-CSIQULDISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@H]3c3ccccc3)C(=O)C2C1
InChIKey: TWDSYKIINURWKN-VZXIVJASSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(CCc3ccccc3)C(=O)C2C1
InChIKey: SJNPBDGOVUXEBV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.53, ALogP 4.08, HBA 3, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)C2C1
InChIKey: UWXURRBHCOOYBZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 440.5, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): CN1CC[C@]23C[C@H]1CC[C@H]2Oc1c(O)cccc13
InChIKey: CFTBJOBXKMLPAY-WDBKCZKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells coexpressing human recombinant MOR after 2 hrs by liquid scintillation counting
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1cccc2c1O[C@@H]1CC[C@@H]3C[C@]21CCN3CCc1ccccc1
InChIKey: QGADLXMTFNOCAX-NQSCKRDGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells coexpressing human recombinant DOR after 2 hrs by liquid scintillation counting
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CC[C@]23C[C@H]1CC[C@H]2Oc1ccc(O)cc13
InChIKey: XSUYNLVDLMCOCB-VCTAVGKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells coexpressing human recombinant MOR after 2 hrs by liquid scintillation counting
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](CC[C@H]1O2)C3
InChIKey: NEVNFUOTQDJGBE-ZPMCFJSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells coexpressing human recombinant DOR after 2 hrs by liquid scintillation counting
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](CC[C@@H]1O2)C3
InChIKey: NEVNFUOTQDJGBE-VOQZNFBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells coexpressing human recombinant DOR after 2 hrs by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1cccc2c1O[C@H]1CC[C@@H]3C[C@]21CCN3CCc1ccccc1
InChIKey: QGADLXMTFNOCAX-PIPMEXSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells coexpressing human recombinant DOR after 2 hrs by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: ZIRXAKKIXBASQZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formation after 30 mins by spectrophotometric method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.29, ALogP 3.37, HBA 4, HBD 2, PSA 53.35, QED 0.64
Compound (SMILES): Oc1cc(O)c(-c2nc3ccccc3s2)cc1O
InChIKey: MFMCXBGEUIDIID-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formation after 30 mins by spectrophotometric method
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 259.29, ALogP 3.08, HBA 5, HBD 3, PSA 73.58, QED 0.46
Compound (SMILES): O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIKey: XECPAIJNBXCOBO-MMPJQOAZSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate incubated for 30 min prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 192.12, ALogP -2.92, HBA 6, HBD 4, PSA 124.29, QED 0.35
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: LHQIHZSYSNEJIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 5.1, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): Cn1nc(C(=O)NCCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: AOWRNBGAGSLHKJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 424.51, ALogP 3.69, HBA 6, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3OC)nc1-2
InChIKey: FRHNISWTMRBFQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.59, ALogP 5.11, HBA 7, HBD 2, PSA 93.96, QED 0.38
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3OC(F)(F)F)nc1-2
InChIKey: ONVBPMGFFPXAMJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.56, ALogP 6, HBA 7, HBD 2, PSA 93.96, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC)nc1-2
InChIKey: ZWRLLBAFCKACAL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 525.61, ALogP 4.2, HBA 8, HBD 3, PSA 137.05, QED 0.31
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC(F)(F)F)nc1-2
InChIKey: BJCDONGBHGLZHP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.58, ALogP 5.09, HBA 8, HBD 3, PSA 137.05, QED 0.26
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc1-2
InChIKey: WGZYFFJOGZFXBF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 622.77, ALogP 4.93, HBA 9, HBD 3, PSA 126.3, QED 0.24
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC)nc1-2
InChIKey: ATKPMPVOTNGCIB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 596.74, ALogP 4.4, HBA 9, HBD 3, PSA 126.3, QED 0.23
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC(F)(F)F)nc1-2
InChIKey: MJJRBRKTAAJGIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.71, ALogP 5.29, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3OC)nc1-2
InChIKey: LTKUHPWNVCRTSA-MUUNZHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 662.84, ALogP 5.81, HBA 9, HBD 2, PSA 117.51, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NC(=O)Cc2ccccc2)cc1
InChIKey: AYWATZONADQZAS-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.52, ALogP 2.49, HBA 6, HBD 4, PSA 125.99, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NC(=O)CCc2ccccc2)cc1
InChIKey: XHIUVMFEOMYJCZ-DEOSSOPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.54, ALogP 2.88, HBA 6, HBD 4, PSA 125.99, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NC(=O)CCCc2ccccc2)cc1
InChIKey: CQWNBFKUXJUODG-VWLOTQADSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.57, ALogP 3.27, HBA 6, HBD 4, PSA 125.99, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NCc2ccccc2)cc1
InChIKey: VFNKUAGUHZZXCL-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 449.51, ALogP 2.92, HBA 6, HBD 4, PSA 108.92, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NCCc2ccccc2)cc1
InChIKey: FHWQRMKBTNFUDU-DEOSSOPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 463.53, ALogP 2.96, HBA 6, HBD 4, PSA 108.92, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NCCCc2ccccc2)cc1
InChIKey: QGVDWZWVBZUJKQ-VWLOTQADSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using fluorogenic Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.56, ALogP 3.35, HBA 6, HBD 4, PSA 108.92, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@H]2[C@@H]3CN(CCCc4ccccc4)C[C@@H]32)c1
InChIKey: RNIZMXXTCCITTO-AERCQKQUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 370.52, ALogP 3.34, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): C[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCc3ccccc3)C[C@@H]21
InChIKey: INWIOXGUKUPWQZ-ZBYYUNFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor
Measurement: Ki = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 384.55, ALogP 3.51, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)c2ccccc12
InChIKey: ZNZLHKMRPIURHE-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.91, ALogP 2.61, HBA 6, HBD 4, PSA 99.38, QED 0.48
Compound (SMILES): C=CCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: MBEFRCFOWSYZHX-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.94, ALogP 2.03, HBA 7, HBD 4, PSA 108.61, QED 0.31
Compound (SMILES): CC#CCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: LYBVLIVIUABQJO-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.95, ALogP 1.86, HBA 7, HBD 4, PSA 108.61, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BTCRKOKVYTVOLU-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 464.94, ALogP 2, HBA 7, HBD 4, PSA 108.61, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GEKMJNUTSMVHIA-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 478.97, ALogP 2.39, HBA 7, HBD 4, PSA 108.61, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WQHQGECQHKTVOS-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 493, ALogP 2.78, HBA 7, HBD 4, PSA 108.61, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CCCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PFPDGTCGMHMTSH-SEFGFODJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.02, ALogP 3.17, HBA 7, HBD 4, PSA 108.61, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCO[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BTQUQFQLIUNWQM-YRLFNMAZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.97, ALogP 1.63, HBA 8, HBD 4, PSA 117.84, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(COC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JOQBUHVGWJZKND-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.92, ALogP 2.12, HBA 6, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(CCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LQLLRLTVYLVSTP-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.94, ALogP 2.17, HBA 6, HBD 4, PSA 99.38, QED 0.49
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21
InChIKey: ZFORAGQSAFAUJB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.61, ALogP 2.93, HBA 5, HBD 2, PSA 94.22, QED 0.55
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)C(=O)N(CCN2CCOCC2)c2ccccc21
InChIKey: FBRVUSFLNLWHBV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 528.05, ALogP 3.59, HBA 5, HBD 2, PSA 94.22, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)c1
InChIKey: DIQKQJAUAHLTTO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 507.64, ALogP 3.24, HBA 5, HBD 2, PSA 94.22, QED 0.54
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N(CCN2CCOCC2)c2ccccc21
InChIKey: WPOVCCSKASVTRY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 561.61, ALogP 3.95, HBA 5, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccc(Br)cc2)C(=O)N(CCN2CCOCC2)c2ccccc21
InChIKey: FXBXVDXBXPQWCF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 572.5, ALogP 3.7, HBA 5, HBD 2, PSA 94.22, QED 0.47
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccc(F)cc2)C(=O)N(CCN2CCOCC2)c2ccccc21
InChIKey: KBSHZUZBDCZCFO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 511.6, ALogP 3.07, HBA 5, HBD 2, PSA 94.22, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)cc1
InChIKey: LYVDNTMUHYQMRI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 537.66, ALogP 3.33, HBA 6, HBD 2, PSA 103.45, QED 0.45
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)NC1C(=O)N(CCC(C)C)c2ccccc2N(CCN2CCOCC2)C1=O
InChIKey: VHAKZKINDVTARB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 586.53, ALogP 4.01, HBA 5, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)c(C)c1
InChIKey: YENOKYXCYVAULL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 537.66, ALogP 3.25, HBA 6, HBD 2, PSA 103.45, QED 0.48
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2C(C)C)C(=O)N(CCN2CCOCC2)c2ccccc21
InChIKey: IUMRYABYBKFAOO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 535.69, ALogP 4.06, HBA 5, HBD 2, PSA 94.22, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)NC1C(=O)N(CCC(C)C)c2ccccc2N(CCN2CCOCC2)C1=O
InChIKey: IUAMQZDYDQHYFT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 542.08, ALogP 3.9, HBA 5, HBD 2, PSA 94.22, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)cc1
InChIKey: OMVDCWJTWNLTKF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 523.63, ALogP 2.94, HBA 6, HBD 2, PSA 103.45, QED 0.49
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccc(O)cc2)C(=O)N(CCN2CCOCC2)c2ccccc21
InChIKey: BORKBDSMEYAIER-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 509.61, ALogP 2.64, HBA 6, HBD 3, PSA 114.45, QED 0.37
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCN2CCCCC2)c2ccccc21
InChIKey: CCYNGAXEPYEHMB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 491.64, ALogP 4.09, HBA 4, HBD 2, PSA 84.99, QED 0.55
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCN(C)C)c2ccccc21
InChIKey: ZLYQBVDEPMBDMC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.57, ALogP 3.16, HBA 4, HBD 2, PSA 84.99, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(CCN(C)C)C2=O)cc1
InChIKey: LPGHVRUYPHPZBN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 481.6, ALogP 3.17, HBA 5, HBD 2, PSA 94.22, QED 0.54
Compound (SMILES): CCN(CC)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCC(C)C)c2ccccc21
InChIKey: BRLWQAZBALAKRT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 479.63, ALogP 3.94, HBA 4, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC2CCCCC2)C1=O
InChIKey: VZSCLGCZQLTGMF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 519.65, ALogP 3.47, HBA 5, HBD 2, PSA 94.22, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)NC2C(=O)N(CCN3CCOCC3)c3ccccc3N(CC3CCCCC3)C2=O)c1
InChIKey: UMPOXKMLXZPSEL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 533.67, ALogP 3.78, HBA 5, HBD 2, PSA 94.22, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: BGFWRBNIYHWASL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 571.72, ALogP 4.11, HBA 5, HBD 2, PSA 94.22, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCN2CCOCC2)c2cc(F)ccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: BLDKSPMUUHPOSY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 589.71, ALogP 4.24, HBA 5, HBD 2, PSA 94.22, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: CQZCZDQNWSMZQD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 589.71, ALogP 4.24, HBA 5, HBD 2, PSA 94.22, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCN2CCCC2)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: MGGHDXNFAXHBNS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 555.72, ALogP 4.87, HBA 4, HBD 2, PSA 84.99, QED 0.48
Compound (SMILES): CN(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: DYEIJZFSAYIJRG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 529.69, ALogP 4.33, HBA 4, HBD 2, PSA 84.99, QED 0.52
Compound (SMILES): CN(C)CCCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: CTKKWJFLEBFWAQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 543.71, ALogP 4.72, HBA 4, HBD 2, PSA 84.99, QED 0.47
Compound (SMILES): CCN(CC)CCN1C(=O)C(NC(=O)Nc2ccc(F)cc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: UGOOLIOUTCPNHR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 575.73, ALogP 5.25, HBA 4, HBD 2, PSA 84.99, QED 0.4
Compound (SMILES): CN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C1
InChIKey: PQQHOBXFKJXQAU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 372.88, ALogP 3.77, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(c3cccc4ccccc34)C(=O)C2C1
InChIKey: KHLYDKCXTXXEAT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 476.54, ALogP 5.19, HBA 3, HBD 1, PSA 72.96, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)C2C1
InChIKey: DNJFIUXUEWPGMM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 502.57, ALogP 5.71, HBA 3, HBD 1, PSA 72.96, QED 0.36
Compound (SMILES): CCCCN1C(=O)C2CN(C(=O)Nc3ccccc3-c3ccccc3)CCN2C1=O
InChIKey: DMIXIZRPUSPXMM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 406.49, ALogP 3.63, HBA 3, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3CC34CCCCC4)C(=O)C2C1
InChIKey: CUSFZHWWFPQQNA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 458.56, ALogP 4.56, HBA 3, HBD 1, PSA 72.96, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@H](c4ccccc4)C3)C(=O)C2C1
InChIKey: CMIASKPCKUGZOE-WBFAGQMUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.57, ALogP 4.78, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3Cc4ccccc4C3)C(=O)C2C1
InChIKey: CARPNJBNMSFCHY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 466.54, ALogP 4, HBA 3, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): COC(=O)c1cccc(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)C3C2)c1Cl
InChIKey: PKVWBJMFDJXWFS-FAZYOCGDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.92, ALogP 3.16, HBA 5, HBD 1, PSA 99.26, QED 0.53