lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1cnnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: KDQVKAHGJRGYKP-HSZRJFAPSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as stimulation of cAMP production by HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.45, ALogP 4.87, HBA 6, HBD 0, PSA 69.38, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CCOC(=O)c1c(CSc2c(C)cc(C)cc2C)n(C)c2ccc(O)cc12
InChIKey: GEQORWFVFVYZQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LO in human polymorphonuclear leukocytes assessed as inhibition of 15-H(P)ETE production from arachidonic acid preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 383.51, ALogP 5.28, HBA 5, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: KBKAGEPSGJOKNX-WOUKDFQISA-N
Target: GTP:AMP phosphotransferase AK3, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29411
Assay: Competitive binding inhibition constant of rat Adenylate kinase III was determined
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 581.33, ALogP -0.13, HBA 15, HBD 7, PSA 279.13, QED 0.13
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1
InChIKey: SCEGQLOWLADTKA-NRFANRHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 438.52, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccccc12
InChIKey: NKLTUBXOEGMKJS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.24, ALogP 3.99, HBA 2, HBD 2, PSA 53.09, QED 0.51
Compound (SMILES): CCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: RUCDTKJUELSMCT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 403.32, ALogP 4.88, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): CCCCn1c(=O)c2ccc(Cl)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KBOKCQLFWLAHHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.79, ALogP 5.92, HBA 3, HBD 1, PSA 42.23, QED 0.39
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: GKYKQIMOHSMRSO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 482.38, ALogP 4.59, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIKey: LDKXKPXMNXCPOR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 479.58, ALogP 5.49, HBA 5, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1
InChIKey: PESCSIDMHOYAPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.66, ALogP 4.03, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1
InChIKey: TXDVKDSWNUNCCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 310.81, ALogP 3.03, HBA 5, HBD 1, PSA 43.38, QED 0.92
Compound (SMILES): FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1
InChIKey: GJKAUYNNNVUARP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.77, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): C[C@@H](Oc1ccc(C(F)(F)F)cc1OC1CNC1)c1cccc(C(F)(F)F)c1
InChIKey: PQHWHHSAKLPIFS-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 7568 nM (pChEMBL 5.119999885559082)
Descriptors: MW 405.34, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cc(-n2ccc3ccccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: OLFHSOXJKHUDGA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.41, ALogP 4.2, HBA 4, HBD 2, PSA 65.7, QED 0.56
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
InChIKey: NFTMKHWBOINJGM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 448.56, ALogP 3.43, HBA 10, HBD 0, PSA 94.74, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1
InChIKey: SCEGQLOWLADTKA-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.52, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CCCCn1c(=O)c2ccc(Cl)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KBOKCQLFWLAHHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 451.79, ALogP 5.92, HBA 3, HBD 1, PSA 42.23, QED 0.39
Compound (SMILES): Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1
InChIKey: PESCSIDMHOYAPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 368.66, ALogP 4.03, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1
InChIKey: TXDVKDSWNUNCCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.81, ALogP 3.03, HBA 5, HBD 1, PSA 43.38, QED 0.92
Compound (SMILES): FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1
InChIKey: GJKAUYNNNVUARP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.77, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): C[C@@H](Oc1ccc(C(F)(F)F)cc1OC1CNC1)c1cccc(C(F)(F)F)c1
InChIKey: PQHWHHSAKLPIFS-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.34, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cc(-n2ccc3ccccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: OLFHSOXJKHUDGA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.41, ALogP 4.2, HBA 4, HBD 2, PSA 65.7, QED 0.56
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 (unknown origin) by radioisotopic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1
InChIKey: SCEGQLOWLADTKA-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.52, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1
InChIKey: PESCSIDMHOYAPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.66, ALogP 4.03, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin) by radioisotopic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1
InChIKey: SCEGQLOWLADTKA-NRFANRHFSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in cells assessed as [3H]glycine uptake
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 438.52, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) by radioisotopic assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by radioisotopic assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-6-tagged full length human NAMPT expressed in Escherichia coli (DE3) cells after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human HaCaT cells assessed as inhibition of TGFbeta1-induced luciferase activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z29
Assay: Inhibition of rat NAMPT after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse 4T1 cells assessed as inhibition of TGFbeta1-induced luciferase activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of mouse NAMPT after 30 mins by mass spectrometry-based analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Competitive inhibition of ALK5 (unknown origin) by Michaelis-Menten plot analysis in presence of ATP
Measurement: Ki = 20.59 nM (pChEMBL 7.690000057220459)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human PC3 cells assessed as reduction in NAD level after 48 hrs by mass spectrometry
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Competitive inhibition of ALK5 (unknown origin) assessed as enzyme/ATP complex by Michaelis-Menten plot analysis in presence of ATP
Measurement: Ki = 6.296 nM (pChEMBL 8.199999809265137)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of NAMPT in mouse cells assessed as reduction in NAD level after 48 hrs by mass spectrometry
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 5 mins prior to substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 5 mins prior to substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 5 mins prior to substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 5 mins prior to substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 mins prior to substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells after 3 to 5.7 mins by whole-cell patch clamp technique
Measurement: IC50 = 31040 nM (pChEMBL 4.510000228881836)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 9.67 nM (pChEMBL 8.020000457763672)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Transforming growth factor beta-1 proprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P01137
Assay: Inhibition of TGF-beta receptor (unknown origin)
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (TGFxcexb2-induced phosphorylation of Smad3 in 4T1 cells)) EUB0000041b ACVR1B
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (TGFxcexb2-induced phosphorylation of Smad3 in 4T1 cells)) EUB0000041b TGFBR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Affinity Phenotypic Cellular interaction: (In-cell luciferase assay (ALK5 inhibitory activity, TGF-xcexb21-induced luciferase reporter activity in HaCaT (3TP-luc) stable cells)) EUB0000041b TGFBR1
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Affinity Phenotypic Cellular interaction: (In-cell luciferase assay (ALK5 inhibitory activity, TGF-xcexb21-induced luciferase reporter activity in 4T1 (3TP-luc) stable cells)) EUB0000041b TGFBR1
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Affinity On-target Cellular interaction: (Cell-based Luciferase assay (ALK5 inhibition in HaCaT cells permanently transfected with p3TO-luciferase reporter construct)) EUB0000041b TGFBR1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Affinity Biochemical interaction: (Radiometric protein kinase assay (33PanQinase Activity Assay)) EUB0000041b ACVR1B
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Affinity Biochemical interaction: (Radiometric protein kinase assay (33PanQinase Activity Assay)) EUB0000041b TGFBR1
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Selectivity interaction (Patch-clamp assay (inhibition of hERG channels in HEK293 cells)) EUB0000041b KCNH2
Measurement: IC50 = 31040 nM (pChEMBL 4.510000228881836)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Selectivity interaction (Radioisotopic protein kinase assay (33PanQinase activity assay)) EUB0000041b KDR
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Selectivity interaction (Radioisotopic protein kinase assay (33PanQinase activity assay)) EUB0000041b RIPK2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Selectivity interaction (Radioisotopic protein kinase assay (HotSpot assay, Reaction Biology)) EUB0000041b ACVRL1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Selectivity interaction (Radioisotopic protein kinase assay (HotSpot assay, Reaction Biology)) EUB0000041b ACVR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Selectivity interaction (Radioisotopic protein kinase assay (HotSpot assay, Reaction Biology)) EUB0000041b BMPR1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Selectivity interaction (Radioisotopic protein kinase assay (HotSpot assay, Reaction Biology)) EUB0000041b ACVR1B
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Selectivity interaction (Radioisotopic protein kinase assay (HotSpot assay, Reaction Biology)) EUB0000041b TGFBR1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Selectivity interaction (Radioisotopic protein kinase assay (HotSpot assay, Reaction Biology)) EUB0000041b BMPR1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Selectivity interaction (CYP450 inhibition assay (in human liver microsomes)) EUB0000041b CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Selectivity interaction (CYP450 inhibition assay (in human liver microsomes)) EUB0000041b CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Selectivity interaction (CYP450 inhibition assay (in human liver microsomes)) EUB0000041b CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Selectivity interaction (CYP450 inhibition assay (in human liver microsomes)) EUB0000041b CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: FJCDSQATIJKQKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity interaction (CYP450 inhibition assay (in human liver microsomes)) EUB0000041b CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00232
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00232
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O43242
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O43242
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13200
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13200
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62195
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62195
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P17980
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P17980
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62333
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62333
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P43686
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P43686
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P62191
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68