lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCNC4)s2)cc1C#N
InChIKey: UURDHKTUSWWFEM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.45, ALogP 2.7, HBA 8, HBD 1, PSA 88.65, QED 0.76
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCNC2
InChIKey: OBSKVOBXRPKVLG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.48, ALogP 3, HBA 8, HBD 1, PSA 88.65, QED 0.75
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CNCC2
InChIKey: ZKMSUMAVYUJHED-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 380.48, ALogP 3, HBA 8, HBD 1, PSA 88.65, QED 0.75
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCN(CC(=O)O)C2
InChIKey: ITNYJHLNNJEBJC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.51, ALogP 2.8, HBA 9, HBD 1, PSA 117.16, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCC(=O)O)C4)s2)cc1Cl
InChIKey: JQULLGPZODCAFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 447.95, ALogP 3.66, HBA 8, HBD 1, PSA 93.37, QED 0.59
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCN(CCC(=O)O)C2
InChIKey: BGAJNPLDJJBRHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 461.98, ALogP 3.97, HBA 8, HBD 1, PSA 93.37, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCC(=O)O)C4)s2)cc1C#N
InChIKey: GKOPCFAZHXBTKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.51, ALogP 2.88, HBA 9, HBD 1, PSA 117.16, QED 0.6
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(C#N)c3)s1)CCN(CCC(=O)O)C2
InChIKey: RTYLWBBVJYIXHG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.54, ALogP 3.19, HBA 9, HBD 1, PSA 117.16, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3ncc4c3CCN(CCC(=O)O)C4)s2)cc1Cl
InChIKey: CZXYOOLBXQXLHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 447.95, ALogP 3.66, HBA 8, HBD 1, PSA 93.37, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCCC(=O)O)C4)s2)cc1Cl
InChIKey: MBVCAMOXZVFSHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 461.98, ALogP 4.05, HBA 8, HBD 1, PSA 93.37, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCCC(=O)O)C4)s2)cc1C#N
InChIKey: AJQXCRUBFZGHDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 452.54, ALogP 3.27, HBA 9, HBD 1, PSA 117.16, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(C)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZDXQEMFRKWBVEE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 588.61, ALogP 3.86, HBA 6, HBD 2, PSA 125.54, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(C(C)C)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XRGZRUMOLSIIBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 616.66, ALogP 4.63, HBA 6, HBD 2, PSA 125.54, QED 0.32
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OJJWHKGWQZJHPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 650.68, ALogP 5.56, HBA 6, HBD 2, PSA 125.54, QED 0.22
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IRVXNAGLDWULOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 668.67, ALogP 5.7, HBA 6, HBD 2, PSA 125.54, QED 0.21
Compound (SMILES): O=C1COc2ccccc2C2CC(c3ccc(F)cc3)=NN12
InChIKey: HLKVMVWEWMUYOV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 1782 nM (pChEMBL 5.75)
Descriptors: MW 296.3, ALogP 2.9, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): O=C1COc2ccccc2C2CC(c3ccccc3Cl)=NN12
InChIKey: PEWQBGCJZFODNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate assessed as H2O2 production pretreated for 15 mins followed by addition of Amplex Red, horseradish peroxidase and substrate measured for 15 mins by fluorimetric method
Measurement: IC50 = 55680 nM (pChEMBL 4.25)
Descriptors: MW 312.76, ALogP 3.41, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCCN1CCOCC1
InChIKey: CAGIQISZZASCGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 571.72, ALogP 5.18, HBA 8, HBD 2, PSA 97.84, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3C)c2cc1OCCCN1CCOCC1
InChIKey: ZCCCRESXCWSEMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 585.75, ALogP 5.49, HBA 8, HBD 2, PSA 97.84, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1OCCCN1CCOCC1
InChIKey: JRGVLAVWVKFVTO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.72, ALogP 5.18, HBA 8, HBD 2, PSA 97.84, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: GLDIGKHKFSWTRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 606.17, ALogP 5.84, HBA 8, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1OCCCN1CCOCC1
InChIKey: ILELYGJULOBWTL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 596.73, ALogP 5.05, HBA 9, HBD 2, PSA 121.63, QED 0.31
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1OCCOC
InChIKey: WDSCXVWICBGGBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 9.61 nM (pChEMBL 8.020000457763672)
Descriptors: MW 546.67, ALogP 5.12, HBA 8, HBD 2, PSA 103.83, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCOC
InChIKey: BHVRWHBURXJQCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 546.67, ALogP 5.58, HBA 8, HBD 2, PSA 103.83, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCCN1CCOCC1
InChIKey: PPURPCBFUCBUMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 571.72, ALogP 5.64, HBA 8, HBD 2, PSA 97.84, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3C)c2cc1OCCOC
InChIKey: SONXKFRJLOFCTO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 560.7, ALogP 5.89, HBA 8, HBD 2, PSA 103.83, QED 0.26
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(C)c3)c2cc1OCCOC
InChIKey: ATEOIYJMIPIXFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 560.7, ALogP 5.89, HBA 8, HBD 2, PSA 103.83, QED 0.26
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)c2cc1OCCOC
InChIKey: LAGOMBUWVFIOGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 5.94 nM (pChEMBL 8.229999542236328)
Descriptors: MW 576.69, ALogP 5.59, HBA 9, HBD 2, PSA 113.06, QED 0.25
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1OCCOC
InChIKey: YYNURGNEOVXFOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.68, ALogP 5.45, HBA 9, HBD 2, PSA 127.62, QED 0.27
Compound (SMILES): O=C(Nc1nc2cc(Cl)c(F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: JOYNTQSZSZMZKH-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon using GST-p53 (1 to 64 residues) as substrate by SDS-PAGE based autoradiography
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 499.83, ALogP 5.22, HBA 6, HBD 3, PSA 109, QED 0.33
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: PYGMSVYZGUEQJT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 87800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 425.44, ALogP 3.04, HBA 8, HBD 0, PSA 98.29, QED 0.44
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: CEVVHHOKZMIXGC-OMYKBPHGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid incubated for 60 mins by fluorescence method
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 531.7, ALogP 6.08, HBA 3, HBD 3, PSA 70.23, QED 0.18
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: VYCWLZJQGMLJOM-OMYKBPHGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.15, ALogP 6.74, HBA 3, HBD 3, PSA 70.23, QED 0.16
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1
InChIKey: SVRXJVGEJNTFDZ-OMYKBPHGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid incubated for 60 mins by fluorescence method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.7, ALogP 7.1, HBA 3, HBD 3, PSA 70.23, QED 0.14
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: YNGUNYCTDBRLGQ-GJICFQLNSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cccc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: VWDIIVROCTXOMH-LJQANCHMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 481.47, ALogP 5.06, HBA 4, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): CNCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: HKTUVWLGNTVHIH-GHVWMZMZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 524.54, ALogP 4.78, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): CCNCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: PEOJMACLKYXLPT-GJICFQLNSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 538.57, ALogP 5.17, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): O=c1oc2cc(OCc3cccc(Cl)c3)ccc2s1
InChIKey: FOUWDCCOLQAWOB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 292.74, ALogP 4.09, HBA 4, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1oc2cc(OCc3ccc(Cl)cc3)ccc2s1
InChIKey: YRUMBRXBURXLBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 292.74, ALogP 4.09, HBA 4, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cc1ccc(COc2ccc3sc(=O)oc3c2)cc1
InChIKey: XMQAELSKMBUFSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 272.32, ALogP 3.74, HBA 4, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1oc2cc(OCCCc3ccccc3)ccc2s1
InChIKey: HADRYQPPQFYZNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 286.35, ALogP 3.87, HBA 4, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=C1OCc2cc(OCc3ccccc3)ccc21
InChIKey: QDNJCTACSQNMCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 240.26, ALogP 2.94, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: GUOUAMXYOJDXCN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 439.47, ALogP 3.08, HBA 8, HBD 0, PSA 98.29, QED 0.41
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(F)c(F)c4)CC3)oc2c1
InChIKey: XOOYSFGSNQUGFW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 416.42, ALogP 3.41, HBA 6, HBD 0, PSA 55.15, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(CCc4ccccc4)CC3)oc2c1
InChIKey: OHLPEDRWIREBEI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.47, ALogP 3.17, HBA 6, HBD 0, PSA 55.15, QED 0.64
Compound (SMILES): COc1ccc(CN2CCN(c3cc(=O)c4c(OC)cc(OC)cc4o3)CC2)cc1
InChIKey: ZTNOEZFOSGUDDA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.47, ALogP 3.14, HBA 7, HBD 0, PSA 64.38, QED 0.62
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: TWOKPOAQVVUPSY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 411.41, ALogP 3.05, HBA 8, HBD 0, PSA 98.29, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)oc2c1
InChIKey: QIQXLKWHDJYWCH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 425.44, ALogP 3.04, HBA 8, HBD 0, PSA 98.29, QED 0.44
Compound (SMILES): COC(=O)c1ccc(CN2CCN(c3cc(=O)c4c(OC)cc(OC)cc4o3)CC2)cc1
InChIKey: HANSEPRZPQCWFR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 2.92, HBA 8, HBD 0, PSA 81.45, QED 0.54
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(C#N)cc4)CC3)oc2c1
InChIKey: VYJOKCBNDLDJEC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.45, ALogP 3, HBA 7, HBD 0, PSA 78.94, QED 0.65
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccccc4[N+](=O)[O-])CC3)oc2c1
InChIKey: RFXSZHBPXJRMRH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.44, ALogP 3.04, HBA 8, HBD 0, PSA 98.29, QED 0.44
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)oc2c1
InChIKey: ASDVBWDRBPIGEL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 448.44, ALogP 4.15, HBA 6, HBD 0, PSA 55.15, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(SC(F)(F)F)cc4)CC3)oc2c1
InChIKey: NMYZIYGOQKSRJI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 480.51, ALogP 4.74, HBA 7, HBD 0, PSA 55.15, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)CC3)oc2c1
InChIKey: OVGSLFQBPOHANJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.51, ALogP 3.43, HBA 8, HBD 0, PSA 89.29, QED 0.5
Compound (SMILES): COc1cc(OC)c2c(=O)cc(NCCc3ccc(OC)c(OC)c3)oc2c1
InChIKey: XIMPKBGBRDGPHU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 3.48, HBA 7, HBD 1, PSA 79.16, QED 0.64
Compound (SMILES): Cl.Cl.NCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: LWVGDBMVZYRODI-FAVHNTAZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 510.52, ALogP 4.52, HBA 5, HBD 3, PSA 106.34, QED 0.47
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: DNMWHXHMDZCGEX-GHVWMZMZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cl.Cl.NC1(c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)CCC1
InChIKey: QWYNJGPOKODWOW-GJICFQLNSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 550.58, ALogP 5.4, HBA 5, HBD 3, PSA 106.34, QED 0.39
Compound (SMILES): Cl.N[C@H](CO)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: HPOLRKQDHHIYBD-KFWGXXPESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 540.54, ALogP 4.06, HBA 6, HBD 4, PSA 126.57, QED 0.37
Compound (SMILES): Cl.Cl.O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(C(F)(F)F)cc(C5(O)CNC5)c3)CC4)ccnc2N1
InChIKey: ZLLIDYXIKGEGQI-GHVWMZMZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 552.55, ALogP 3.86, HBA 6, HBD 4, PSA 112.58, QED 0.38
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(CN5CCOCC5CO)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: PVXTZQASVQOJKV-IKOFQBKESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 610.63, ALogP 4.26, HBA 7, HBD 3, PSA 113.02, QED 0.37
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cnc[nH]5)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: AZGJHEXVDFPTCF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 547.54, ALogP 5.45, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cc[nH]n5)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: QPMHNEWPHATGSK-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 547.54, ALogP 5.45, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): Cl.O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cn[nH]c5)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: LUWQBNYXTXXQTG-VZYDHVRKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 547.54, ALogP 5.45, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): Cl.Cl.Cn1cnc(-c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)c1
InChIKey: JNPDPRNGEUSPRB-GJICFQLNSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 561.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): Cl.Cn1nccc1-c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: QCOWBGMSPURULY-VZYDHVRKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 561.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): Cl.Cn1cc(-c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)cn1
InChIKey: BTMLMFGWUXYUEE-GNAFDRTKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) preincubated for 20 mins followed by addition of 2 microM Biotin-DRGFPRARYRARTTNYNSSRSRFYSGFNSRPRGRVYRGRARATSWYSPY-NH2 as substrate for 3 hrs by flash plate assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 561.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.14, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(c1)N(C(=O)Cn1cccc1)c1ccccc1CC2)OC1CCCCC1
InChIKey: HQYXIFZLMWQVJV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.55, ALogP 5.83, HBA 4, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): Cl.NOCc1ccc(I)cc1
InChIKey: QKTGWFUBZHRJRK-UHFFFAOYSA-N
Target: Catalase (SINGLE PROTEIN), Homo sapiens
UniProt: P04040
Assay: Inhibition of catalase (unknown origin) using hydrogen peroxide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.05, ALogP 1.68, HBA 2, HBD 1, PSA 35.25, QED 0.64
Compound (SMILES): Cl.NOCc1cccc(Cl)c1
InChIKey: PZPCEIVCWGWHCC-UHFFFAOYSA-N
Target: Catalase (SINGLE PROTEIN), Homo sapiens
UniProt: P04040
Assay: Inhibition of catalase (unknown origin) using hydrogen peroxide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): Cl.NOCc1cccc(Br)c1
InChIKey: UPGPSYLXKUYNEB-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 202.05, ALogP 1.84, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: DFUWIPVIIHVPEV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 467.48, ALogP 2.72, HBA 8, HBD 0, PSA 115.36, QED 0.38
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: MUGONJMNJQCWOC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 453.45, ALogP 2.68, HBA 8, HBD 0, PSA 115.36, QED 0.41
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)N3CCN(Cc4ccccc4[N+](=O)[O-])CC3)oc2c1
InChIKey: RDJNTAODAGIONH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 439.42, ALogP 2.37, HBA 8, HBD 1, PSA 126.36, QED 0.47
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: LGBWAUIWHROVPX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.42, ALogP 2.37, HBA 8, HBD 1, PSA 126.36, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCOCC2)cc1C
InChIKey: HDVXJJUOYDLALI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGlu5 receptor expressed in rat cerebrocortical membrane measured after 1 hr
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.49, ALogP 3.52, HBA 5, HBD 0, PSA 59.5, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: DUFVRRKYTIGEFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat mGlu5 receptor expressed in rat cerebrocortical membrane measured after 1 hr
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 393.9, ALogP 5.7, HBA 3, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: BXQVEFQXOWJFLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.87, ALogP 5.4, HBA 4, HBD 0, PSA 70.82, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)c1cnc2c(F)cccc2c1-c1ccc(Cl)cc1
InChIKey: HIFUQJQLKLBORK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.84, ALogP 5.81, HBA 3, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: ZNJHGNQUJDUDEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.29, ALogP 6.32, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): Cc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)N[C@@H](C)C(N)=O)[nH]nc4c3)c2)cc(C(F)(F)F)c1
InChIKey: KCKJDURDBLOYPJ-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 604.59, ALogP 4.54, HBA 7, HBD 5, PSA 159.82, QED 0.17
Compound (SMILES): C=C(CCCCC)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIKey: UDXWSYOXIRPYFK-RRFJBIMHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) transfected in human HepG2 cells assessed as inhibition of IL-6 induced STAT3 phosphorylation by luciferase reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 311.42, ALogP 3.12, HBA 4, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(Cl)cc(Cl)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZZSMAQLIEZGUAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 604.8, ALogP 7.88, HBA 5, HBD 2, PSA 88.39, QED 0.21
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: IHWFCBNZRRITRU-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A M28V mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 843.02
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
InChIKey: KXZBJOSVAGHWQS-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A M28V mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 843.02
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3oc3ccccc34)cccc12
InChIKey: HWOSBFKYMJKNAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 398.42, ALogP 4.59, HBA 6, HBD 0, PSA 68.71, QED 0.43
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
InChIKey: SMMSWOMXOZLOPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 414.49, ALogP 5.06, HBA 6, HBD 0, PSA 55.57, QED 0.4
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)cccc12
InChIKey: GRUKVISAMVIBMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 364.43, ALogP 3.91, HBA 6, HBD 0, PSA 55.57, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(Cl)cc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: GMMUXNMEUKQUDY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 372.81, ALogP 3.35, HBA 6, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccs3)cc(Cl)cc12
InChIKey: GADZGPRXMCMYKN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 348.81, ALogP 3.41, HBA 6, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(Cl)cccc3c2=O)cc1
InChIKey: SSKYDZFFVVWHKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(Cl)ccc3c2=O)cc1
InChIKey: DWEFAHAEADDLEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: SODLEAQKNKUJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(Br)cccc3c2=O)cc1
InChIKey: JRTQRCLIQIVFHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(Br)ccc3c2=O)cc1
InChIKey: SPHGSSZXWVOCPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(Br)cc3c2=O)cc1
InChIKey: UHTUNNFNQFDVPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(I)cccc3c2=O)cc1
InChIKey: HRPSKYKWKISKFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 459.29, ALogP 1.93, HBA 6, HBD 2, PSA 95.05, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3c(F)cccc3c2=O)cc1
InChIKey: JHVZOVZWIJWSKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(S)nc3cc(F)ccc3c2=O)cc1
InChIKey: BLCZLXARXRTELN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cccc(C)c1NC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: JUDSHLVIXVXGCS-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cells preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 1 hr by photometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.37, ALogP 2.35, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: ISOSJSYJSANOPI-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cells preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 1 hr by photometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.42, ALogP 2.85, HBA 3, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): O=C(O)c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: HDCGSENWVPTNKR-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate addition incubated for 2 mins by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 272.26, ALogP 2.67, HBA 4, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): COC(=O)c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: NPNITAUBTSROKF-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate addition incubated for 2 mins by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 286.28, ALogP 2.76, HBA 5, HBD 3, PSA 86.99, QED 0.6