lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccc2c1[C@@H]1C[C@H](O)CCN1C2=O
InChIKey: HGUSGBLHYRXWQF-DOMZBBRYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.39, ALogP 2.69, HBA 4, HBD 3, PSA 94.56, QED 0.77
Compound (SMILES): Cn1ccc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)n1
InChIKey: RWFQRMJMRKWFGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 3.53, HBA 6, HBD 2, PSA 79.26, QED 0.78
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccn(C)n4)c3[C@@H]2C1
InChIKey: JIJPYLYVOQUHBD-RISCZKNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.4, ALogP 2.37, HBA 5, HBD 2, PSA 88.49, QED 0.88
Compound (SMILES): Cc1cnc(NC(=O)Nc2cccc3c2C2CC4(CCN2C3=O)SCCS4)cn1
InChIKey: YPYJVFNIAPNHKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.56, ALogP 3.9, HBA 6, HBD 2, PSA 87.22, QED 0.76
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cnc(C)cn4)c3[C@@H]2C1
InChIKey: DEDLKMNQMUPQOI-DOMZBBRYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.41, ALogP 2.73, HBA 5, HBD 2, PSA 96.45, QED 0.87
Compound (SMILES): O=C(O)Cn1c(=O)c(Oc2cc(O)cc(O)c2)nc2cc(Cl)ccc21
InChIKey: QREZWUKLRMGBHV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat ALR2 using D,L-glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 982.26 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.73, ALogP 2.34, HBA 7, HBD 3, PSA 121.88, QED 0.65
Compound (SMILES): Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1
InChIKey: MIQNXKWDQRNHAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 272.34, ALogP 2.68, HBA 6, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-CCHVVGMOSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1Br
InChIKey: CGGMFNQNSCVDBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 307.15, ALogP 3.11, HBA 3, HBD 1, PSA 51.22, QED 0.95
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1I
InChIKey: GZYXKOMOCPXRKT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 354.15, ALogP 2.95, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)c2ccccn2)c1
InChIKey: PAMVKTILGQPDRQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1cc(NC(=O)c2cccc(F)n2)ccc1Cl
InChIKey: UUMNEKCJEIUIFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 280.69, ALogP 3.14, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)c1cccc(F)n1
InChIKey: JMTBFWVNWCMVMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 282.22, ALogP 3.07, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1cc(NC(=O)c2cccc(F)n2)ccc1F
InChIKey: BUOIEXGQMZYJLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 264.23, ALogP 2.62, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): N#Cc1cccc(NC(=O)c2ccccn2)c1
InChIKey: QFROXXYHINJVKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 223.24, ALogP 2.21, HBA 3, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): N#Cc1cc(NC(=O)c2ccccn2)ccc1F
InChIKey: RBKVBLHALJKRDF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 241.22, ALogP 2.34, HBA 3, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): N#Cc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: RQWGRBDKUYGAKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 257.68, ALogP 2.86, HBA 3, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): N#Cc1cc(NC(=O)c2ccccn2)ccc1Br
InChIKey: IWENPVLCRBESMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 302.13, ALogP 2.97, HBA 3, HBD 1, PSA 65.78, QED 0.93
Compound (SMILES): N#Cc1cc(NC(=O)c2ccccn2)ccc1I
InChIKey: OSEQOXSWTTVCRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 349.13, ALogP 2.81, HBA 3, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)c(OCF)c1)c1ccccn1
InChIKey: SRGKMBLOTCYGBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 280.69, ALogP 3.29, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): [2H]C([2H])(F)Oc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: SRGKMBLOTCYGBS-MGVXTIMCSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 280.69, ALogP 3.29, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): [2H]C([2H])(F)Oc1cccc(NC(=O)c2ccccn2)c1
InChIKey: SXVNXZWIJVJYDK-KNXIQCGSSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]N-(4-chloro-3-methoxyphenyl)picolinamide from human mGlu4 receptor expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 246.24, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cc(C)ccn4)c3[C@@H]2C1
InChIKey: LJJPTZDFLIRAPR-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 366.42, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): O=C(Nc1cccc(Br)n1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: AVZKRJVTGGSNJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.44, ALogP 4.96, HBA 5, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Br)cn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: YFBPJXQVRNKDME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.44, ALogP 4.96, HBA 5, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): O=C(O)[C@H](CC1CCC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: ZSERTYLZGRJLOO-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing wild type APP751 assessed as inhibition of intracellular amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.83, ALogP 7.33, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CC(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: BVLMNAGIBUYCDM-AHRSYUTCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SKNBE-2 cells assessed as inhibition of intracellular amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.49, ALogP 7.08, HBA 2, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1C
InChIKey: BEYPGMAMRURLMJ-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C(F)(F)F)c1
InChIKey: YJEIYMYBIKBHEC-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 568.45, ALogP 5.38, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: QFUBKRXIPAIYHW-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5C(CC(F)(F)F)C4=O)nn3)cc2OC(F)(F)F)cn1
InChIKey: QZKUUTWEUPOQOZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 567.47, ALogP 6.27, HBA 7, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1
InChIKey: SSGASXGCLWSXML-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F
InChIKey: KBBNHQZMJPGKNW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2C#N)cn1
InChIKey: KCFJHISVJIDCGI-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.47, ALogP 4.53, HBA 7, HBD 0, PSA 92.63, QED 0.38
Compound (SMILES): Cc1cn(-c2ncc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: GCWKPLVSTRZKQS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 486.43, ALogP 3.45, HBA 8, HBD 0, PSA 94.62, QED 0.41
Compound (SMILES): COc1nc(-n2cnc(C)c2)ncc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PUPGDBNPENFDOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 516.46, ALogP 3.46, HBA 9, HBD 0, PSA 103.85, QED 0.37
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIKey: SZFFWAXBYGGKCK-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(N5CC=Cc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: BULVKSWQYNUHHB-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 548.6, ALogP 6.49, HBA 8, HBD 0, PSA 78.07, QED 0.25
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(N5CC(=O)Nc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: MFYBSISLMUXOGK-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 565.59, ALogP 5.41, HBA 9, HBD 1, PSA 107.17, QED 0.3
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(N5CCCc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: BXBIAORMFZJTAV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 550.62, ALogP 6.41, HBA 8, HBD 0, PSA 78.07, QED 0.25
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(N5CCc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: ZRZMXDFMUVZMFF-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.59, ALogP 6.02, HBA 8, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc(OC)c1OC
InChIKey: LQUPIDNZUATULU-FSJBWODESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of lactate dehydrogenase-A in human Raji cells assessed as reduction of intracellular lactate level after 3 hrs
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 424.41, ALogP 3.43, HBA 7, HBD 2, PSA 119.59, QED 0.42
Compound (SMILES): N#CCC(=O)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: ZAGAQIRSTYUNJF-RQZCQDPDSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver purified lactate dehydrogenase-A using pyruvate as substrate assessed as NADH oxidation for 3 mins by fluorimetric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 297.27, ALogP 2.01, HBA 5, HBD 2, PSA 115.69, QED 0.65
Compound (SMILES): CC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@H]2CC[C@@H]1c1ccccc12
InChIKey: MLDXNVWBLNAZSD-OGQCEUPSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.63, ALogP 5.82, HBA 4, HBD 1, PSA 58.22, QED 0.41
Compound (SMILES): CC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@H]2CCC[C@@H]1c1ccccc12
InChIKey: BGWZTGQTWNIEFA-QPFIFXANSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.66, ALogP 6.21, HBA 4, HBD 1, PSA 58.22, QED 0.38
Compound (SMILES): COc1cccc2nc(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@H]4CCC[C@@H]3c3ccccc34)[nH]c12
InChIKey: OZBPEBNJOSXIBE-SKYBXZRDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction in diclofenac 4'-hydroxylation by LC-MS/MS method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 503.69, ALogP 6.22, HBA 5, HBD 1, PSA 67.45, QED 0.33
Compound (SMILES): CO[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1ccccc12
InChIKey: WJZQMTNKCMFTFN-NDIWIEOSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.57, ALogP 5.27, HBA 3, HBD 1, PSA 41.15, QED 0.56
Compound (SMILES): CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1nccnc12
InChIKey: WRRXVWHNKSBLTK-OWOAZTCBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 > 4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 461.61, ALogP 4.61, HBA 6, HBD 1, PSA 84, QED 0.47
Compound (SMILES): CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIKey: FRFNLRPRBZSCOW-JDXGNMNLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.67, ALogP 6.28, HBA 4, HBD 1, PSA 58.22, QED 0.34
Compound (SMILES): COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CC(C)(C)c2cc(F)ccc2[C@@H]1C(C)C
InChIKey: CAFYOFMRFOIFOW-IGYGKHONSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 523.69, ALogP 6.01, HBA 5, HBD 1, PSA 67.45, QED 0.31
Compound (SMILES): CCCC[C@@H]1C[C@@](CCN(C)CCCc2nc3ccccc3[nH]2)(OC(=O)COC)[C@@H](C(C)C)c2ccc(F)cc21
InChIKey: YRBFVPQLCITKOD-JQTYSHOSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 551.75, ALogP 7, HBA 5, HBD 1, PSA 67.45, QED 0.22
Compound (SMILES): CO[C@@H]1C[C@@](CCN(C)CCCc2nc3ccccc3[nH]2)(OC(=O)C(C)C)[C@@H](C(C)C)c2ccc(F)cc21
InChIKey: HQBVENHUOCSWIS-SXQNJKPJSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 523.69, ALogP 6.43, HBA 5, HBD 1, PSA 67.45, QED 0.29
Compound (SMILES): CNc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)n1
InChIKey: NDJJEQIMIJJCLL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of HSF1 (unknown origin) assessed as reduction in HSF1--mediated HSP transcription
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 284.28, ALogP 2.65, HBA 6, HBD 3, PSA 108.77, QED 0.5
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: UBAPBKDXKUTATP-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 437.54, ALogP 1.68, HBA 4, HBD 3, PSA 118.36, QED 0.63
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NS(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WWZPBPZNLUCGFA-CMVNQHTFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 352.43, ALogP 1.78, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CNS(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: OSQQBHPQMWOBCP-XEMAOCGYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.48, ALogP 0.9, HBA 4, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1(NS(=O)(=O)c4ccccc4F)CC1)C(C3)C2
InChIKey: CGPSAYFSIYKTQP-UVBRCKCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.52, ALogP 1.43, HBA 4, HBD 3, PSA 118.36, QED 0.63
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: KUMZZOAQUOJXLT-ZDCYDYEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.51, ALogP 0.26, HBA 5, HBD 4, PSA 138.59, QED 0.48
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)[C@H](CO)NS(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: KUMZZOAQUOJXLT-DELDRVSRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.51, ALogP 0.26, HBA 5, HBD 4, PSA 138.59, QED 0.48
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CCNS(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: JJEACRUMIYCVDM-SYGIBYMCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.51, ALogP 1.29, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: NJPOXQZWEHBUEC-PZVDWXJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.56, ALogP 1.93, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1(CNS(=O)(=O)c4ccccc4F)CC1)C(C3)C2
InChIKey: LKHAHWGVPJFLCN-PZVDWXJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.55, ALogP 1.68, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: HSZJCINHDRLUDX-GXFRMTCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.55, ALogP 1.54, HBA 4, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): CC(C)(NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: DDURVLNTFPEBCL-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.99, ALogP 2.19, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: CEXNBYASMCFWLP-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.99, ALogP 2.19, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: STOPKWGTHPWQGU-BLGWEJGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.66, ALogP 2.84, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(O)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: HBEAIRAUSWQMSP-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 435.55, ALogP 1.25, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): CN(C)COc1ccc(S(=O)(=O)NC(C)(C)C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)cc1
InChIKey: NENDNZKZOMMALM-QIGVQZHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.64, ALogP 1.44, HBA 6, HBD 3, PSA 130.83, QED 0.45
Compound (SMILES): CC(C)(NS(=O)(=O)c1cccc(Cl)c1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: DWHGFMNESURZJT-ACPSHBDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.98, ALogP 2.33, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: KTTMQCISTPFFCJ-ACPSHBDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 471.98, ALogP 2.33, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1OC
InChIKey: RTIIBVFSLZLWAT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.52, ALogP 3.46, HBA 7, HBD 3, PSA 141.75, QED 0.33
Compound (SMILES): COc1cc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc(OC)c1OC
InChIKey: XFVKIKGQWBDVRC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 542.55, ALogP 3.47, HBA 8, HBD 3, PSA 150.98, QED 0.29
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Br)cc2)c1
InChIKey: TZECZJSTHLWFNL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 531.37, ALogP 4.2, HBA 5, HBD 3, PSA 123.29, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1
InChIKey: XSOXUBOSAFNFGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 509.52, ALogP 3.4, HBA 6, HBD 4, PSA 152.39, QED 0.3
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: FNCSYBJEPMIBLB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 521.36, ALogP 4.75, HBA 5, HBD 3, PSA 123.29, QED 0.34
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccccc2O)s/c1=C1/C(=O)Nc2ccc(C)cc21
InChIKey: PGGGDHIVFAZZRO-AVMJVNBVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 463.6, ALogP 2.64, HBA 6, HBD 2, PSA 74.57, QED 0.57
Compound (SMILES): CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1/C(=O)Nc2ccccc21
InChIKey: ANNKVZXRHJWDKI-JXOBNOEMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 407.5, ALogP 1.16, HBA 6, HBD 2, PSA 74.57, QED 0.68
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1/C(=O)Nc2ccccc21
InChIKey: IREMSTXXEJEBBQ-LGVRCTAVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 477.59, ALogP 2.35, HBA 7, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1/C(=O)Nc2ccc(C)cc21
InChIKey: VRJNUEUNSQYBJB-XLSAHCNTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 491.61, ALogP 2.66, HBA 7, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1/C(=O)Nc2ccc(F)cc21
InChIKey: RDXTWMQYMWEGKR-CIMHSGBFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 495.58, ALogP 2.49, HBA 7, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1/C(=O)Nc2cc(F)ccc21
InChIKey: DDDJPWZCSIFLHF-CIMHSGBFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 495.58, ALogP 2.49, HBA 7, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1/C(=O)Nc2ccc(Cl)cc21
InChIKey: UYILUSSVEGEAPA-CIMHSGBFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 512.03, ALogP 3, HBA 7, HBD 1, PSA 72.8, QED 0.53
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)c(F)c2)s/c1=C1/C(=O)Nc2ccc(F)cc21
InChIKey: NPRJNAAUEYBLPR-YPJIYGPMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 487.55, ALogP 3.04, HBA 5, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)/C(=c1\s/c(=C\c3ccc(O)cc3)c(=O)n1CCN(C)C)C(=O)N2
InChIKey: MTKOPYHQVJUTSC-WOOQYTSTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 421.52, ALogP 1.47, HBA 6, HBD 2, PSA 74.57, QED 0.67
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)cc2F)s/c1=C1/C(=O)Nc2cc(F)ccc21
InChIKey: HUUOUOGQYUAPIG-GIFUDHFJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 487.55, ALogP 3.04, HBA 5, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2ccccc21
InChIKey: DQCAPRRNXQWYLG-KBHFEKENSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 523.66, ALogP 2.65, HBA 8, HBD 1, PSA 82.03, QED 0.44
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2ccc(C)cc21
InChIKey: AKXDFTZIFCOQRI-FBUFCJIISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 537.68, ALogP 2.96, HBA 8, HBD 1, PSA 82.03, QED 0.43
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2ccc(F)cc21
InChIKey: IQVYMFJNYQXJOK-UBVVQDNHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 541.65, ALogP 2.79, HBA 8, HBD 1, PSA 82.03, QED 0.43
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2cc(F)ccc21
InChIKey: JPKATIOZENPZLJ-UBVVQDNHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 541.65, ALogP 2.79, HBA 8, HBD 1, PSA 82.03, QED 0.43
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2ccc(Cl)cc21
InChIKey: SHCMYTDRHCNKAK-UBVVQDNHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 558.1, ALogP 3.3, HBA 8, HBD 1, PSA 82.03, QED 0.41
Compound (SMILES): CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1/C(=O)Nc2ccc(F)cc21
InChIKey: IGABLYFTJUACKT-MDVSOGIQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 425.49, ALogP 1.3, HBA 6, HBD 2, PSA 74.57, QED 0.66
Compound (SMILES): CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1/C(=O)Nc2cc(F)ccc21
InChIKey: HIVWAJJNTIWRRK-MDVSOGIQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 425.49, ALogP 1.3, HBA 6, HBD 2, PSA 74.57, QED 0.66
Compound (SMILES): CN(C)CCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1/C(=O)Nc2ccccc21
InChIKey: DYQUPEWWEWCFBW-CNYRJMERSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 435.51, ALogP 1.18, HBA 7, HBD 1, PSA 72.8, QED 0.67
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1/C(=O)Nc2ccc(Cl)cc21
InChIKey: PENOWFUWZBTBBO-UKUWLFMSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 484.02, ALogP 2.98, HBA 6, HBD 2, PSA 74.57, QED 0.54
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccccc2O)s/c1=C1\C(=O)Nc2ccc(C)cc21
InChIKey: PGGGDHIVFAZZRO-ACSFPLRCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 463.6, ALogP 2.64, HBA 6, HBD 2, PSA 74.57, QED 0.57
Compound (SMILES): CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccccc21
InChIKey: ANNKVZXRHJWDKI-TWIFAITNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 407.5, ALogP 1.16, HBA 6, HBD 2, PSA 74.57, QED 0.68
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccccc21
InChIKey: IREMSTXXEJEBBQ-RRBNFBAWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 477.59, ALogP 2.35, HBA 7, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccc(C)cc21
InChIKey: VRJNUEUNSQYBJB-VWYRUGKKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 491.61, ALogP 2.66, HBA 7, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: RDXTWMQYMWEGKR-VHGBMHOZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 495.58, ALogP 2.49, HBA 7, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2cc(F)ccc21
InChIKey: DDDJPWZCSIFLHF-VHGBMHOZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 495.58, ALogP 2.49, HBA 7, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: UYILUSSVEGEAPA-VHGBMHOZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 512.03, ALogP 3, HBA 7, HBD 1, PSA 72.8, QED 0.53
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)c(F)c2)s/c1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: NPRJNAAUEYBLPR-PWJGIJTISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 487.55, ALogP 3.04, HBA 5, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)/C(=c1/s/c(=C\c3ccc(O)cc3)c(=O)n1CCN(C)C)C(=O)N2
InChIKey: MTKOPYHQVJUTSC-DWLPMCKKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 421.52, ALogP 1.47, HBA 6, HBD 2, PSA 74.57, QED 0.67
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)cc2F)s/c1=C1\C(=O)Nc2cc(F)ccc21
InChIKey: HUUOUOGQYUAPIG-CTHRIGADSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 487.55, ALogP 3.04, HBA 5, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2ccccc21
InChIKey: DQCAPRRNXQWYLG-VUBXNILYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 523.66, ALogP 2.65, HBA 8, HBD 1, PSA 82.03, QED 0.44