lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to beta-catenin D145A/E155A mutant (unknown origin) expressed in Escherichia coli BL21 DE3 by ITC method
Measurement: Ki = 3187 nM (pChEMBL 5.5)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to C-terminal 6x-histidine tagged wild type beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 by ITC method
Measurement: Ki = 333.84 nM (pChEMBL 6.480000019073486)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 (unknown origin) by Alpha-screen competitive inhibition assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in HEK293 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in human SW480 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-CVEARBPZSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-CVEARBPZSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of inhibited beta-catenin D145A/E155A mutant (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions by Alpha-screen assay
Measurement: Ki = 96610 nM (pChEMBL 4.010000228881836)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of inhibited beta-catenin E155A mutant (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions by Alpha-screen assay
Measurement: Ki = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of inhibited beta-catenin D145A mutant (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions by Alpha-screen assay
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 (unknown origin) by Alpha-screen competitive inhibition assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in HEK293 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in human SW480 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): CCc1cc(-c2noc(-c3cnc(C4CCCC4)c(OC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: IJXACFLXGIPADO-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cnc(OC4CCCC4)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: IABDIHCNAKYPIE-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 510.59, ALogP 3.15, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cnc(OC)c(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: RSDGUDXZOFYEMH-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cnc(C)c(OC4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: QNEHJWYUEXRQJS-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 510.59, ALogP 3.15, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): Cl.c1ccc2c(c1)ccn2CC1=NCCN1
InChIKey: VNNVPLCROZGJMJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 199.26, ALogP 1.64, HBA 3, HBD 1, PSA 29.32, QED 0.78
Compound (SMILES): Cl.Fc1cccc2c1ccn2CC1=NCCN1
InChIKey: ZZECJQWICLQFAW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 14601 nM (pChEMBL 4.840000152587891)
Descriptors: MW 217.25, ALogP 1.78, HBA 3, HBD 1, PSA 29.32, QED 0.82
Compound (SMILES): Brc1cccc2c1ccn2CC1=NCCN1.Cl
InChIKey: DABBFDDZOTVBSX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 278.15, ALogP 2.41, HBA 3, HBD 1, PSA 29.32, QED 0.9
Compound (SMILES): Cl.Fc1ccc2c(ccn2CC2=NCCN2)c1
InChIKey: DJICNRIXKAPDAQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 32.14 nM (pChEMBL 7.489999771118164)
Descriptors: MW 217.25, ALogP 1.78, HBA 3, HBD 1, PSA 29.32, QED 0.82
Compound (SMILES): Brc1ccc2c(ccn2CC2=NCCN2)c1.Cl
InChIKey: PZURSYKVGLUPFP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 10514 nM (pChEMBL 4.980000019073486)
Descriptors: MW 278.15, ALogP 2.41, HBA 3, HBD 1, PSA 29.32, QED 0.9
Compound (SMILES): Cl.Fc1ccc2ccn(CC3=NCCN3)c2c1
InChIKey: KHQGXPGRDYOFAO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 788.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 217.25, ALogP 1.78, HBA 3, HBD 1, PSA 29.32, QED 0.82
Compound (SMILES): Cl.Clc1ccc2ccn(CC3=NCCN3)c2c1
InChIKey: ZXWDHHOLQAOKEQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 5582 nM (pChEMBL 5.25)
Descriptors: MW 233.7, ALogP 2.3, HBA 3, HBD 1, PSA 29.32, QED 0.85
Compound (SMILES): Cl.Fc1cccc2ccn(CC3=NCCN3)c12
InChIKey: HNUYFCPJCYGFHN-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 9633 nM (pChEMBL 5.019999980926514)
Descriptors: MW 217.25, ALogP 1.78, HBA 3, HBD 1, PSA 29.32, QED 0.82
Compound (SMILES): Cl.Clc1cccc2ccn(CC3=NCCN3)c12
InChIKey: HSBYGPQKEIPDME-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 10290 nM (pChEMBL 4.989999771118164)
Descriptors: MW 233.7, ALogP 2.3, HBA 3, HBD 1, PSA 29.32, QED 0.85
Compound (SMILES): Brc1cccc2ccn(CC3=NCCN3)c12.Cl
InChIKey: VAMZEZVOSOULAP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 278.15, ALogP 2.41, HBA 3, HBD 1, PSA 29.32, QED 0.9
Compound (SMILES): Br.Cc1cccc2ccn(CC3=NCCN3)c12
InChIKey: JCRXECHHMMPUDJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 1004 nM (pChEMBL 6)
Descriptors: MW 213.28, ALogP 1.95, HBA 3, HBD 1, PSA 29.32, QED 0.81
Compound (SMILES): CCc1cccc2ccn(CC3=NCCN3)c12.Cl
InChIKey: QTNWJLPHGPYGSV-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 45764 nM (pChEMBL 4.340000152587891)
Descriptors: MW 227.31, ALogP 2.21, HBA 3, HBD 1, PSA 29.32, QED 0.86
Compound (SMILES): Br.c1ccc(COc2cccc3ccn(CC4=NCCN4)c23)cc1
InChIKey: APBHKFKPXAJWCP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
Measurement: Ki = 36273 nM (pChEMBL 4.440000057220459)
Descriptors: MW 305.38, ALogP 3.22, HBA 4, HBD 1, PSA 38.55, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(CNC(=O)c2cccc(-c3ccccc3)c2)c1
InChIKey: ZTMKXWQYPQYCSC-ISLYRVAYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 catalytic domain (419 to 644 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in deSUMOylation preincubated for 10 mins followed by addition of RanGAP-SUMO as substrate measured after 25 mins by coomassie staining-based SDS-PAGE analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 432.52, ALogP 5.94, HBA 2, HBD 2, PSA 58.2, QED 0.36
Compound (SMILES): N[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: WZANXVXLOKIMAM-SSDOTTSWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 189.22, ALogP 0.21, HBA 3, HBD 2, PSA 63.81, QED 0.62
Compound (SMILES): CN[C@@H]1Cc2cc(C#N)cc3[nH]c(=O)n(c23)C1
InChIKey: FXPWIJUEEVCPAI-SECBINFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 228.25, ALogP 0.35, HBA 4, HBD 2, PSA 73.61, QED 0.74
Compound (SMILES): CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FHJKGVBVLIXGIQ-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 273.38, ALogP 2.14, HBA 4, HBD 1, PSA 38.96, QED 0.91
Compound (SMILES): CCCN(C)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: SLXIGTACOFFTMI-LLVKDONJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 245.33, ALogP 1.6, HBA 3, HBD 1, PSA 41.03, QED 0.89
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
InChIKey: SOUMZFCXQXUPKF-LLVKDONJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 99.5 nM (pChEMBL 7)
Descriptors: MW 245.33, ALogP 1.36, HBA 4, HBD 1, PSA 38.96, QED 0.89
Compound (SMILES): CCCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
InChIKey: OCDNUTCRNXSKHR-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 259.35, ALogP 1.75, HBA 4, HBD 1, PSA 38.96, QED 0.91
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2o1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: FGHOMVBEDZJTLR-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 418.5, ALogP 3.14, HBA 5, HBD 2, PSA 83.27, QED 0.45
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: XRUUSJMEKAKGQU-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 417.51, ALogP 2.88, HBA 4, HBD 3, PSA 85.92, QED 0.4
Compound (SMILES): CN(CCCCNC(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: OJVDNCHTCHUSCE-HSZRJFAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 466.59, ALogP 3.97, HBA 4, HBD 2, PSA 70.13, QED 0.36
Compound (SMILES): CSc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: HTAKHWSTLRAMBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(c4ccc(F)cc4)CC3)nc21
InChIKey: WDVRPYJWVDZCIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.36, ALogP 4.77, HBA 6, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(Oc2ccccc2C(F)(F)F)cccc1N1CCCCC1
InChIKey: XCTIJGOPOYBSJI-QHCPKHFHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 583.61, ALogP 4.69, HBA 5, HBD 4, PSA 143.27, QED 0.21
Compound (SMILES): Cc1ccccc1Oc1cccc(N2CCCCC2)c1CN/C(N)=N/C(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: PIYROSPMGBVXHM-DEOSSOPVSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 529.64, ALogP 3.98, HBA 5, HBD 4, PSA 143.27, QED 0.24
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(Oc2ccc(Cl)cc2)cccc1N1CCCCC1
InChIKey: OZTOGMVEZQTUNJ-DEOSSOPVSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 550.06, ALogP 4.32, HBA 5, HBD 4, PSA 143.27, QED 0.23
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(Oc2cccc(C(F)(F)F)c2)cccc1N1CCCCC1
InChIKey: PBFJOKYKMWOCIY-DEOSSOPVSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 583.61, ALogP 4.69, HBA 5, HBD 4, PSA 143.27, QED 0.21
Compound (SMILES): Cc1ccc(Oc2cccc(N3CCCCC3)c2CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)cc1
InChIKey: SFHYZDXAOUFOAF-VWLOTQADSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 529.64, ALogP 3.98, HBA 5, HBD 4, PSA 143.27, QED 0.24
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(Oc2ccccc2Cl)cccc1N1CCCCC1
InChIKey: OGXYQCYGWXTRGN-QHCPKHFHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.06, ALogP 4.32, HBA 5, HBD 4, PSA 143.27, QED 0.23
Compound (SMILES): COc1ccc(Oc2cccc(N3CCCCC3)c2CN/C(N)=N/C(=O)c2ccc(C[C@H](N)C(=O)O)cc2)cc1
InChIKey: VWBADURTNSPRGR-VWLOTQADSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.64, ALogP 3.68, HBA 6, HBD 4, PSA 152.5, QED 0.22
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(Oc2ccccc2)cccc1N1CCCCC1
InChIKey: ZJWNFIPJOQCMNW-DEOSSOPVSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 515.61, ALogP 3.67, HBA 5, HBD 4, PSA 143.27, QED 0.25
Compound (SMILES): CC(C)Oc1cccc(N2CCCCC2)c1CN/C(N)=N/C(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: OBPHTLFTUSNZLD-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.6, ALogP 2.66, HBA 5, HBD 4, PSA 143.27, QED 0.32
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(OC2CCCCC2)cccc1N1CCCCC1
InChIKey: WPYBQFLIRWEBKB-DEOSSOPVSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.66, ALogP 3.59, HBA 5, HBD 4, PSA 143.27, QED 0.29
Compound (SMILES): CCOc1cccc(N2CCCCC2)c1CN/C(N)=N/C(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: YMCLQTHAIQGZQS-FQEVSTJZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 467.57, ALogP 2.27, HBA 5, HBD 4, PSA 143.27, QED 0.32
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(OC2CCC2)cccc1N1CCCCC1
InChIKey: RZTMYVIJLNXTCB-QFIPXVFZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 493.61, ALogP 2.81, HBA 5, HBD 4, PSA 143.27, QED 0.31
Compound (SMILES): N/C(=N\C(=O)c1ccc(C[C@H](N)C(=O)O)cc1)NCc1c(Oc2ccccc2)cccc1N1CCCCCC1
InChIKey: QRVOOVYLPOJRQZ-VWLOTQADSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 529.64, ALogP 4.06, HBA 5, HBD 4, PSA 143.27, QED 0.24
Compound (SMILES): Cc1cccc(N2CCCCCC2)c1CN/C(N)=N/C(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: YFCSQEFQCZGIEL-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.57, ALogP 2.57, HBA 4, HBD 4, PSA 134.04, QED 0.38
Compound (SMILES): COC1=C(c2c(OC)cc3c(c2O)C(=O)C2=C(C[C@H](C)OC2=O)C3=O)C(=O)c2c(O)c3c(c(O)c2C1=O)C[C@H](C)OC3=O
InChIKey: POMVVDYVRRMZDL-IUCAKERBSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human kallikrein-5
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 590.49, ALogP 2.36, HBA 13, HBD 3, PSA 200.03, QED 0.27
Compound (SMILES): C[C@H](O)C/C=C/CCCCC1Cc2cc(O)cc(O)c2C(=O)O1
InChIKey: IKIPMBRGKFUKPJ-WLXUJERDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 320.38, ALogP 3.07, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CC3)c2)c1)c1cccc(C(F)(F)F)c1
InChIKey: JFBCQCMZRYKEGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.43, ALogP 5.44, HBA 4, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CC3)c2)c1)c1ccccc1C(F)(F)F
InChIKey: PZMXYXPIGYIEAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.43, ALogP 5.44, HBA 4, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CC3)c2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: UNXFKAKUEUZZNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.43, ALogP 5.44, HBA 4, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CC3)c2)c1)c1cccc(Cl)c1
InChIKey: YFFLRXNHRUQGET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.87, ALogP 5.08, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CC3)c2)c1)c1cccc([N+](=O)[O-])c1
InChIKey: WBZDZPAJFBUGOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.43, ALogP 4.33, HBA 6, HBD 3, PSA 126.26, QED 0.39
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: VLCZAESJCBRRPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.44, ALogP 4.3, HBA 5, HBD 3, PSA 106.91, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: PUEYELXDFDXVBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.46, ALogP 4.73, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCc1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: PVEWZZQGPHDGHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.48, ALogP 4.99, HBA 4, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: FVMZLWPHAKPWKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant wild type full length human GST-tagged B-Raf expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 414.51, ALogP 5.55, HBA 4, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: YKVDJCJICRUOFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant wild type full length human GST-tagged B-Raf expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.54, ALogP 5.72, HBA 4, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CC3)c2)c1)c1cccc(C2CC2)c1
InChIKey: NQSVGLUQAXAPFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant wild type full length human GST-tagged B-Raf expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 412.49, ALogP 5.3, HBA 4, HBD 3, PSA 83.12, QED 0.49
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: JWVFWAOUTZYRSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant wild type full length human GST-tagged B-Raf expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 439.52, ALogP 5.23, HBA 5, HBD 3, PSA 106.91, QED 0.47
Compound (SMILES): N#CC1(c2cccc(C(=O)Nc3cccc(Nc4ccnc(NC(=O)C5CC5)c4)c3)c2)CC1
InChIKey: SHADBITUPIDTHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant wild type full length human GST-tagged B-Raf expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 2031 nM (pChEMBL 5.690000057220459)
Descriptors: MW 437.5, ALogP 4.98, HBA 5, HBD 3, PSA 106.91, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(Nc2cccc(NC(=O)c3cccc(C4CC4)c3)c2)ccn1
InChIKey: SXKIBVXCNLXFDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant wild type full length human GST-tagged B-Raf expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.46, ALogP 4.91, HBA 4, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CCC(=O)Nc1cc(Nc2cccc(NC(=O)c3cccc(C4CC4)c3)c2)ccn1
InChIKey: KJUNKADRFBSOFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.48, ALogP 5.3, HBA 4, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): CC(C)C(=O)Nc1cc(Nc2cccc(NC(=O)c3cccc(C4CC4)c3)c2)ccn1
InChIKey: PDNKYBOAYZVYIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 414.51, ALogP 5.55, HBA 4, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(Nc2cccc(NC(=O)c3cccc(C4CC4)c3)c2)ccn1
InChIKey: GRIOPPDFIYVNPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 428.54, ALogP 5.94, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CCC3)c2)c1)c1cccc(C2CC2)c1
InChIKey: CHHBQJYQDREXPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 426.52, ALogP 5.69, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CCCC3)c2)c1)c1cccc(C2CC2)c1
InChIKey: SKGXODAWMYHOHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 440.55, ALogP 6.08, HBA 4, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CCCCC3)c2)c1)c1cccc(C2CC2)c1
InChIKey: VKWOAZDLUKBFTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 454.57, ALogP 6.47, HBA 4, HBD 3, PSA 83.12, QED 0.38
Compound (SMILES): Oc1n[nH]c2cc(Br)ccc12
InChIKey: JUWHHOSUZDEEQQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 213.03, ALogP 2.03, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc3cn[nH]c3c2)cn1
InChIKey: SQHMXXKTQYXFRK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.23, ALogP 1.96, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): Cn1cc(-c2cc(-c3ccccc3)c3cn[nH]c3c2)cn1
InChIKey: OKFWGZUWZRRFJY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 274.33, ALogP 3.63, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): Clc1cc(-c2ccccc2)c2cn[nH]c2c1
InChIKey: QHDWHCBIHPDKKB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 228.68, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): c1ccc(-c2cccc3[nH]ncc23)cc1
InChIKey: YTMUUYIUNJWUCC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Fc1cc(-c2ccccc2)c2cn[nH]c2c1
InChIKey: PKAMRWQMJQIISK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 212.23, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Cc1cc(-c2ccccc2)c2cn[nH]c2c1
InChIKey: OXGKPVIBOVJKSI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): COc1cc(-c2ccccc2)c2cn[nH]c2c1
InChIKey: YYZBXLHPDIWNHC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)c2cn[nH]c2c1
InChIKey: ORZCBQVVROFUNM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 262.23, ALogP 4.25, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): N#Cc1cc(-c2ccccc2)c2cn[nH]c2c1
InChIKey: VVDKBODANWRILU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 219.25, ALogP 3.1, HBA 2, HBD 1, PSA 52.47, QED 0.68
Compound (SMILES): CC(C)c1cc(-c2ccccc2)c2cn[nH]c2c1
InChIKey: KEKIZDKQHXXAEP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 236.32, ALogP 4.35, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)c2cn[nH]c2c1
InChIKey: WSQQTUKKGLYHCD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 272.33, ALogP 2.63, HBA 3, HBD 1, PSA 62.82, QED 0.78
Compound (SMILES): FC(F)(F)Oc1cc(-c2ccccc2)c2cn[nH]c2c1
InChIKey: ATBRTSOQFVTTON-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 278.23, ALogP 4.13, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): Cc1cnccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: SERKGWYXQDCJCM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 277.25, ALogP 3.95, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(-c2ccc3nccn3c2)c2cn[nH]c2c1
InChIKey: NIDNKFIXOVDXKL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.26, ALogP 3.9, HBA 3, HBD 1, PSA 45.98, QED 0.58
Compound (SMILES): N#Cc1cncc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: SCPCVOHBNFGSEL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 288.23, ALogP 3.52, HBA 3, HBD 1, PSA 65.36, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(-c2cncnc2)c2cn[nH]c2c1
InChIKey: WBTSXAUWFXDAGS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 264.21, ALogP 3.04, HBA 3, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: VJZBRXPAQJXJPH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 266.23, ALogP 2.98, HBA 3, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): COc1cnccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: OXGYZBBLOABNDR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 293.25, ALogP 3.65, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Fc1cnccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: MSIBXQCGLUUGLM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 281.21, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.69