lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)Cc1ccccc1
InChIKey: CEJNNUYHMGALHW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 544.14, ALogP 4.94, HBA 5, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): COC(=O)c1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncn2C)nc1
InChIKey: DZXNOBGIMAGUSX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.48, ALogP 5.47, HBA 7, HBD 0, PSA 90.03, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: CLEXPFRKZBZIKK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 558.56, ALogP 5.12, HBA 8, HBD 1, PSA 110.99, QED 0.34
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cc3ccccc3s2)c1
InChIKey: CVHCLQXJULVHND-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.56, ALogP 6.35, HBA 6, HBD 0, PSA 74.63, QED 0.3
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OVHHNUWVHOKUKE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 472.47, ALogP 6.16, HBA 5, HBD 0, PSA 74.63, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: WRKNSZOZSIBSSM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 599.62, ALogP 5.22, HBA 8, HBD 0, PSA 111.07, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCN(CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JHAHVLKYSUDAAD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 601.63, ALogP 4.66, HBA 9, HBD 1, PSA 114.23, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCOC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: ZYGWLFYJQXFHHX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 572.59, ALogP 6, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(Cl)c(Cl)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: UHRAFDSLBQHPNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 516.35, ALogP 7.59, HBA 4, HBD 0, PSA 50.84, QED 0.27
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCCO2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: WISKOZINSNUMIP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 572.59, ALogP 6.14, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCCc2ccccc2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OSUGBOGDUYJWRZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 592.63, ALogP 7.21, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCc2cccc(F)c2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JGQUEDHUYFPAJX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.59, ALogP 7.3, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): Cn1cncc1C(OCc1ccc(C(F)(F)F)c(F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: LYWHAXRXIYZSRW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1ccc(F)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BLJYZDNOIAHURN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BOUONYWLQUVBCX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 473.46, ALogP 5.55, HBA 6, HBD 0, PSA 87.52, QED 0.37
Compound (SMILES): CCC(CC)C(=O)N(CC(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: HTVCIGKYCPVPPN-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 583.56, ALogP 8.08, HBA 3, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc(Cl)c2Cl)c1
InChIKey: WDRQPZYKUXVXMT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 473.36, ALogP 6.44, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): Cc1cccc(-c2cc(C(OCc3ccc(C#N)cc3)c3cncn3C)ccc2C#N)c1C
InChIKey: MHNLZNAHRFCLMU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.53, ALogP 5.75, HBA 5, HBD 0, PSA 74.63, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C=O)c1
InChIKey: NSEVAJAIYPKQON-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.48, ALogP 4.95, HBA 6, HBD 0, PSA 91.7, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCOCC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: GOOQFFQBALUPAI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 558.56, ALogP 5.39, HBA 8, HBD 0, PSA 99.99, QED 0.3
Compound (SMILES): CN1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: IGAKJJAQQCFWMA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 571.61, ALogP 5.3, HBA 8, HBD 0, PSA 94, QED 0.3
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2CO)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: MPFBNFPGALIGPP-OEXUWWALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.3
Compound (SMILES): CCCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: IYTTUCDELWMTPJ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 628.6, ALogP 7.88, HBA 5, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)ccc1OC(C)C
InChIKey: NJWAMCOTWKQQQO-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 628.6, ALogP 7.87, HBA 5, HBD 2, PSA 108.83, QED 0.22
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2CO)c1
InChIKey: GZLGCYSBOHBCCK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 434.5, ALogP 4.63, HBA 6, HBD 1, PSA 94.86, QED 0.46
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: AAWKUFHCCMHBMW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2C(=O)O)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OMLUKPKZEVJCTG-HSLSYKTRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 586.57, ALogP 5.6, HBA 8, HBD 1, PSA 128.06, QED 0.28
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(CO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: HOXZKLJQMVOWCB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 586.62, ALogP 5.76, HBA 8, HBD 1, PSA 110.99, QED 0.28
Compound (SMILES): CC(=O)NC1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)C1
InChIKey: BNHGUWSAFIQWGI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 599.62, ALogP 5.27, HBA 8, HBD 1, PSA 119.86, QED 0.29
Compound (SMILES): CC(C)CN(C(=O)C(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: JGYQKOZVMMAYHC-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 555.5, ALogP 7.3, HBA 3, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): CCc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: JUYLDRDBPRKGGI-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 598.57, ALogP 7.65, HBA 4, HBD 2, PSA 99.6, QED 0.25
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc(C(F)(F)F)c1
InChIKey: AHUFAXIJOQGUOY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 638.51, ALogP 8.11, HBA 4, HBD 2, PSA 99.6, QED 0.25
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(=O)O)c1
InChIKey: QFDVATDDSQALHP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.48, ALogP 4.83, HBA 6, HBD 1, PSA 111.93, QED 0.43
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: WEJSUWDWHXERKS-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 569.53, ALogP 7.69, HBA 3, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccc(Cl)cc2Cl)c1
InChIKey: PSLCBYNYWOWMGL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 473.36, ALogP 6.44, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): CC(=O)N(CC(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: JKBSSLUMDOSVRK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 527.45, ALogP 6.67, HBA 3, HBD 2, PSA 86.71, QED 0.33
Compound (SMILES): CC(C)CN(C(=O)OC(C)(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: CITYBYHSEKMIFY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 585.53, ALogP 8.05, HBA 4, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): CCc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: GLAVTOUIMCZWGE-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 597.58, ALogP 8.25, HBA 3, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc(C(F)(F)F)c1
InChIKey: PMMFHKXXIHYTBL-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 637.53, ALogP 8.71, HBA 3, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CCCN(C(=O)C(C)(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: IKKXRNOHZUKTGU-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 555.5, ALogP 7.45, HBA 3, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: ONPSCSQTOAOZKE-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 603.55, ALogP 8.24, HBA 3, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CCC(=O)N(CC(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: GPXMWXJMSRGOMK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 541.48, ALogP 7.06, HBA 3, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): COc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: ZPYVSGYLDUOOIZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 600.54, ALogP 7.1, HBA 5, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): CCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: MTTOAAIJCSWQGQ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 614.57, ALogP 7.49, HBA 5, HBD 2, PSA 108.83, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: SHQJLABRHHEFDM-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.44, ALogP 6.84, HBA 3, HBD 3, PSA 95.5, QED 0.21
Compound (SMILES): CC(C)CN(C(=O)CC(C)(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: PFZJBGKNOSJETR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 583.56, ALogP 8.08, HBA 3, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): COc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: BYORRPJZRWMSCK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 599.55, ALogP 7.7, HBA 4, HBD 2, PSA 95.94, QED 0.25
Compound (SMILES): CN(C(=O)Cc1ccccc1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: URXBXAULDOOJFP-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 561.47, ALogP 6.86, HBA 3, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CC(C)CN(C(=O)Cc1ccccc1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: JXQPNIGJKJSNSP-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 603.55, ALogP 7.89, HBA 3, HBD 2, PSA 86.71, QED 0.18
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: FOYRCKWYFPZSNR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 589.52, ALogP 7.96, HBA 3, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: FXNGYKSGVMSVJB-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 613.58, ALogP 8.09, HBA 4, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): COCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: DGTPDOWNYVTTSD-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 629.58, ALogP 7.67, HBA 5, HBD 2, PSA 105.17, QED 0.2
Compound (SMILES): O=C(Nc1ccc(CC(C(=O)O)c2cccc(NC(=O)C3CCCCC3)c2)cc1)c1c(Cl)cccc1Cl
InChIKey: LLGMUARWMWIJML-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.46, ALogP 7.18, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CCCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: QLEPVYXTIMUWHF-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 627.61, ALogP 8.48, HBA 4, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)ccc1OC(C)C
InChIKey: QFKSUZWCKIXRSF-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 627.61, ALogP 8.48, HBA 4, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): COc1cc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc(N(CC(C)C)C(=O)C(C)(C)C)c1OC
InChIKey: GPOUYFYDHFZLAM-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 629.58, ALogP 7.71, HBA 5, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): CC(C)CN(C(=O)c1cccs1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: YWCBZRPSFKBFBQ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 595.55, ALogP 8.02, HBA 4, HBD 2, PSA 86.71, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N(CC(C)C)c2cccc(C(Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)c2)cc1
InChIKey: SJYZPJGBMJDYNR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 619.55, ALogP 7.97, HBA 4, HBD 2, PSA 95.94, QED 0.18
Compound (SMILES): CC(C)CN(C(=O)C1CCCCC1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: FZQOZKVAFGCHRB-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 595.57, ALogP 8.23, HBA 3, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)ccc1O
InChIKey: TUSQXCPNLMIMRY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 585.53, ALogP 7.4, HBA 4, HBD 3, PSA 106.94, QED 0.24
Compound (SMILES): CC(C)CN(C(=O)c1ccco1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: XRIUFTLBHXBFKJ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 579.48, ALogP 7.55, HBA 4, HBD 2, PSA 99.85, QED 0.2
Compound (SMILES): CC(C)CN(C(=O)/C=C/c1ccccc1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: LVIQWNBYDAOGAI-KNTRCKAVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 615.56, ALogP 8.36, HBA 3, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)[nH]c2ccccc12
InChIKey: GIMRHZPQMMMJKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 322.28, ALogP 4.33, HBA 5, HBD 3, PSA 124.38, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)N2CCN(CC(=O)O)CC2)cc1
InChIKey: TYMWDMLMYBQYEN-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.59, ALogP 2.4, HBA 5, HBD 3, PSA 122.29, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCCCC(=O)O)cc1
InChIKey: QANNNUOCLQWQIR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.54, ALogP 3.15, HBA 4, HBD 4, PSA 127.84, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CSCC2C(=O)NCCCCC(=O)O)cc1
InChIKey: KUCVPMRGKUEUCN-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.61, ALogP 3.45, HBA 5, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIKey: ITXAAOWFOURIHK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 522.6, ALogP 3.12, HBA 5, HBD 3, PSA 128.28, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCCCCCC(=O)O)cc1
InChIKey: HWUVGMDIZJKRNZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 494.59, ALogP 3.93, HBA 4, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCCC2C(=O)NCCCCC(=O)O)cc1
InChIKey: NIAZEGWJDYAMFA-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.59, ALogP 3.93, HBA 4, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCC2CCC(C(=O)O)CC2)cc1
InChIKey: TXKKRSNGLMBRIL-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.63, ALogP 4.18, HBA 4, HBD 4, PSA 127.84, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)NCCCCC(=O)O)cc1
InChIKey: WUPCEIAVCKKODC-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 496.56, ALogP 2.78, HBA 5, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: KDBWXBVKPMEHLY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 500.56, ALogP 4.51, HBA 4, HBD 4, PSA 127.84, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)N2CCC(C(=O)O)CC2)cc1
InChIKey: VFYPYQRFVBPAGZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 492.58, ALogP 3.5, HBA 4, HBD 3, PSA 119.05, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC=CC2C(=O)NCCCCC(=O)O)cc1
InChIKey: JMTOYASRPLKFQD-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.55, ALogP 3.32, HBA 4, HBD 4, PSA 127.84, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCCC(=O)O)cc1
InChIKey: OSBHXKZRNKCPRU-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 452.51, ALogP 2.76, HBA 4, HBD 4, PSA 127.84, QED 0.49
Compound (SMILES): COc1cc(CC(=O)N2CCCC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIKey: GCTCMPMLQFPTJM-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 523.63, ALogP 2.88, HBA 6, HBD 3, PSA 114.45, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIKey: LYIQTSRHBZHIPH-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 506.6, ALogP 3.89, HBA 4, HBD 3, PSA 119.05, QED 0.53
Compound (SMILES): COc1cc(CC(=O)N2CCCC2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIKey: ASBZESJHVHSKOI-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 537.62, ALogP 2.41, HBA 6, HBD 3, PSA 131.52, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCCCCC(=O)O)cc1
InChIKey: IFGOZIQVZFBABB-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.57, ALogP 3.54, HBA 4, HBD 4, PSA 127.84, QED 0.39
Compound (SMILES): COc1cc(CC(=O)N2CC=CC2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIKey: CBKWFBALGVYSLI-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 535.6, ALogP 2.19, HBA 6, HBD 3, PSA 131.52, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCC(=O)O)cc1
InChIKey: WKQZMKWOUOBQKD-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.48, ALogP 2.37, HBA 4, HBD 4, PSA 127.84, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2CN2CCN(CC(=O)O)CC2)cc1
InChIKey: AUNZHLFQXIZEJK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.61, ALogP 2.87, HBA 5, HBD 3, PSA 105.22, QED 0.52
Compound (SMILES): O=C1[C@@H]2C[C@H](SCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: XAYVDATZADKPFK-GOTSBHOMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 562.32, ALogP 7.27, HBA 3, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1
InChIKey: FJNJHZQMQRVZEE-GOSISDBHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 442.14, ALogP 5.16, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CN(Cc1cccc(-c2ccc(Br)cc2)c1)[C@H]1C[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1
InChIKey: DZDHPEOBDDCTPU-ZEQRLZLVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 559.29, ALogP 6.46, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CCN(Cc1cccc(-c2ccc(C#N)cc2)c1)[C@H]1C[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1
InChIKey: JXXZCGNZJULUEM-UIOOFZCWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 519.43, ALogP 5.96, HBA 4, HBD 0, PSA 67.65, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2cccc(CN[C@H]3C[C@H]4C(=O)N(c5cc(Cl)cc(Cl)c5)C(=O)N4C3)c2)cc1
InChIKey: MORWDGMDJBERJV-UPVQGACJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 491.38, ALogP 5.23, HBA 4, HBD 1, PSA 76.44, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cccc(CO[C@H]3C[C@H]4C(=O)N(c5cc(Cl)cc(Cl)c5)C(=O)N4C3)c2)cc1
InChIKey: GHKRMXUUEFNJHM-ZEQRLZLVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 492.36, ALogP 5.66, HBA 4, HBD 0, PSA 73.64, QED 0.43
Compound (SMILES): O=C1[C@H]2C[C@@H](OCc3cccc(-c4ccc(Cl)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: AYINYYMJNHOUSM-DHIUTWEWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 501.8, ALogP 6.44, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): O=C1[C@@H]2C[C@H](OCc3cccc(-c4cccc(Br)c4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: MDRVMCFSALAITN-GOTSBHOMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): O=C1[C@@H]2C[C@H](Oc3ccc(-c4ccc(Br)cc4)cc3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: QUFQVFKQRMTIMD-VXKWHMMOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 532.22, ALogP 6.41, HBA 3, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): O=C1[C@@H]2C[C@@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: KRXBQXJYEYDJNX-PKTZIBPZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): O=C1[C@@H]2C[C@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: KRXBQXJYEYDJNX-GOTSBHOMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): O=C1[C@H]2C[C@@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: KRXBQXJYEYDJNX-DHIUTWEWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1
InChIKey: NIACYCIOHPNBOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.58, ALogP 2.89, HBA 7, HBD 0, PSA 95.12, QED 0.5
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1
InChIKey: PZCCBYWNHZAHAG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.58, ALogP 2.89, HBA 7, HBD 0, PSA 95.12, QED 0.5
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)OC(C)(C)C)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: DAARHFNOAVMALA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 522.63, ALogP 2.65, HBA 9, HBD 0, PSA 121.42, QED 0.43
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: ZQIKAKSHLZASKW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.63, ALogP 2.65, HBA 9, HBD 0, PSA 121.42, QED 0.43
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: JNJBXYHGNTUTTK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.58, ALogP 2.22, HBA 8, HBD 0, PSA 100.05, QED 0.5
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: NEOIEGUWAIIVDV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 498.61, ALogP 3.51, HBA 7, HBD 0, PSA 95.12, QED 0.39
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: FUQQEQIALYIXCF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.61, ALogP 3.51, HBA 7, HBD 0, PSA 95.12, QED 0.39
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: NLCBWQRVYLSINY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.64, ALogP 1.99, HBA 10, HBD 0, PSA 126.35, QED 0.43
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccsc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: FPEPZFNRGIPRRN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.64, ALogP 3.57, HBA 8, HBD 0, PSA 95.12, QED 0.38
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(C)(=O)=O
InChIKey: YRBSHYLIBVCREO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.52, ALogP 2.06, HBA 6, HBD 0, PSA 82.23, QED 0.69
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: VLQSBTGRKZOYFJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.62, ALogP 2.85, HBA 8, HBD 0, PSA 100.05, QED 0.39
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C#N)cc2)c2cncn2C)ccc1C#N
InChIKey: LNNBTFQWNBDZFR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): COC(=O)c1ccc(COC(c2ccc(C#N)c(-c3ccccc3C(F)(F)F)c2)c2cncn2C)nc1
InChIKey: DZXNOBGIMAGUSX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 506.48, ALogP 5.47, HBA 7, HBD 0, PSA 90.03, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: CLEXPFRKZBZIKK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 558.56, ALogP 5.12, HBA 8, HBD 1, PSA 110.99, QED 0.34
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OVHHNUWVHOKUKE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.47, ALogP 6.16, HBA 5, HBD 0, PSA 74.63, QED 0.34