lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(Oc4ccc(F)cc4)c3c2)c(C(F)(F)F)c1
InChIKey: CKBXMCXLZQCZRG-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 570.42, ALogP 7.43, HBA 5, HBD 2, PSA 89.65, QED 0.14
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
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): CCOC(=O)C(=O)Nc1cc(C)c(Cc2ccc3[nH]cc(C(C)C)c3c2)c(C)c1
InChIKey: BFROGPXPXVXAGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.5, ALogP 5, HBA 3, HBD 2, PSA 71.19, QED 0.47
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(Cl)c(Oc2ccc3[nH]ccc3c2)c(Cl)c1
InChIKey: PPAKXZJQONERAX-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.23, ALogP 4.77, HBA 4, HBD 2, PSA 80.42, QED 0.49
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]ccc3c2)c(C(F)(F)F)c1
InChIKey: ATKBBGHNNAWMQA-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.33, ALogP 5.5, HBA 4, HBD 2, PSA 80.42, QED 0.31
Compound (SMILES): CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(CCC(=O)O)cc3C(F)(F)F)cc12
InChIKey: NMTUNXAZFPBDHE-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 459.39, ALogP 7.14, HBA 2, HBD 2, PSA 62.32, QED 0.39
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Cl)c1
InChIKey: WSTUKPKFASCSPC-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.89, ALogP 5.55, HBA 4, HBD 2, PSA 80.42, QED 0.42
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]ccc3c2)c(C)c1
InChIKey: WFIFQXBGMJBOLB-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 352.39, ALogP 4.08, HBA 4, HBD 2, PSA 80.42, QED 0.55
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C)c3c2)c(C)c1
InChIKey: RWEKLGLVVRRTRA-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.42, ALogP 4.39, HBA 4, HBD 2, PSA 80.42, QED 0.53
Compound (SMILES): CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(/C=C/C(=O)O)cc3C(F)(F)F)cc12
InChIKey: ZOZISPMEYNRQNA-ZZXKWVIFSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 457.37, ALogP 7.22, HBA 2, HBD 2, PSA 62.32, QED 0.31
Compound (SMILES): COC(=O)C(=O)Nc1cc(Cl)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Cl)c1
InChIKey: CCTYHQGZHMQRSN-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.28, ALogP 5.5, HBA 4, HBD 2, PSA 80.42, QED 0.43
Compound (SMILES): CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1
InChIKey: LKXBYRYJOKCGTP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 422.51, ALogP 1.94, HBA 7, HBD 0, PSA 95.12, QED 0.62
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccc1
InChIKey: GSZHIOCIMUCGFD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 461.59, ALogP 3.49, HBA 6, HBD 0, PSA 82.23, QED 0.5
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), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 462.58, ALogP 2.89, HBA 7, HBD 0, PSA 95.12, QED 0.5
Compound (SMILES): CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cnn(C)c1
InChIKey: FJIWDNJPYKXVLG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.52, ALogP 1.28, HBA 8, HBD 0, PSA 100.05, QED 0.61
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), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.58, ALogP 2.89, HBA 7, HBD 0, PSA 95.12, QED 0.5
Compound (SMILES): Cn1cc(S(=O)(=O)N(Cc2ccccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cn1
InChIKey: NXWZJBVSPZNPCA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 501.62, ALogP 2.85, HBA 8, HBD 0, PSA 100.05, QED 0.39
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: BOAHFXYLVJDDQK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.64, ALogP 3.26, HBA 8, HBD 0, PSA 108.53, QED 0.44
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), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 522.63, ALogP 2.65, HBA 9, HBD 0, PSA 121.42, QED 0.43
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccsc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: VZFHWZARTPYKEO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 504.64, ALogP 3.57, HBA 8, HBD 0, PSA 95.12, QED 0.38
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), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 522.63, ALogP 2.65, HBA 9, HBD 0, PSA 121.42, QED 0.43
Compound (SMILES): Cn1cc(S(=O)(=O)N(Cc2ccsc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cn1
InChIKey: KVCBEZWLSRNJTD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 507.65, ALogP 2.91, HBA 9, HBD 0, PSA 100.05, QED 0.38
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: HLZAMOBHOGVCHD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.62, ALogP 4.11, HBA 6, HBD 0, PSA 82.23, QED 0.38
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 (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 465.58, ALogP 2.22, HBA 8, HBD 0, PSA 100.05, QED 0.5
Compound (SMILES): Cn1cncc1CN1CC(NS(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: PWWOCBOJXZIMPZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.5, ALogP 2.2, HBA 6, HBD 1, PSA 91.02, QED 0.7
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: NEOIEGUWAIIVDV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 498.61, ALogP 3.51, HBA 7, HBD 0, PSA 95.12, QED 0.39
Compound (SMILES): Cn1cncc1CN1CC(N(CCc2ccccc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: HOOBCBILPZFVFT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.65, ALogP 4.16, HBA 6, HBD 0, PSA 82.23, QED 0.35
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: FUQQEQIALYIXCF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 498.61, ALogP 3.51, HBA 7, HBD 0, PSA 95.12, QED 0.39
Compound (SMILES): CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccc1
InChIKey: BMOXGURTWHMBKI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 421.53, ALogP 2.54, HBA 6, HBD 0, PSA 82.23, QED 0.63
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 (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 504.64, ALogP 3.57, HBA 8, HBD 0, PSA 95.12, QED 0.38
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccsc2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: XIVVAPJAZVPZQR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 503.65, ALogP 4.18, HBA 7, HBD 0, PSA 82.23, 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), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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 (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 501.62, ALogP 2.85, HBA 8, HBD 0, PSA 100.05, QED 0.39
Compound (SMILES): Cn1cncc1CN1CC(N(CC2CCCCC2)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21
InChIKey: YZXGVUSIYCGRQI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.67, ALogP 4.49, HBA 6, HBD 0, PSA 82.23, QED 0.47
Compound (SMILES): CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1
InChIKey: HSDDYEHCQJJYDT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.51, ALogP 1.94, HBA 7, HBD 0, PSA 95.12, QED 0.62
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21
InChIKey: IVPSGCFSOHVCMQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 435.55, ALogP 2.68, HBA 6, HBD 0, PSA 82.23, QED 0.59
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccsc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: RYTREGFJFCUMBB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 507.65, ALogP 2.91, HBA 9, HBD 0, PSA 100.05, QED 0.38
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2Cl)c2cncn2C)ccc1C#N
InChIKey: XIHMOUPBKFXSGX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 427.94, ALogP 6.23, HBA 4, HBD 0, PSA 50.84, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2c(Cl)cccc2Cl)c2cncn2C)ccc1C#N
InChIKey: GYUGPLMRNBYLQG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.38, ALogP 6.88, HBA 4, HBD 0, PSA 50.84, QED 0.31
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc3ccccc23)c2cncn2C)ccc1C#N
InChIKey: VUGCVJYZZQMGEQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.55, ALogP 6.73, HBA 4, HBD 0, PSA 50.84, QED 0.29
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(Cl)c2)c2cncn2C)ccc1C#N
InChIKey: GPMDCPXRMKPWIL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.94, ALogP 6.23, HBA 4, HBD 0, PSA 50.84, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cnc(Cl)c(Cl)c2)c2cncn2C)ccc1C#N
InChIKey: JYVFPMKYOGSQMC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.37, ALogP 6.28, HBA 5, HBD 0, PSA 63.73, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(Cl)c(Cl)c2)c2cncn2C)ccc1C#N
InChIKey: IIADLWLENXLWKJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.38, ALogP 6.88, HBA 4, HBD 0, PSA 50.84, QED 0.31
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(OC(F)(F)F)cc2)c2cncn2C)ccc1C#N
InChIKey: NUYKOWNUSXIDGH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.49, ALogP 6.47, HBA 5, HBD 0, PSA 60.07, QED 0.31
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C(C)(C)C)cc2)c2cncn2C)ccc1C#N
InChIKey: WHFYZZVSYIZSOE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 449.6, ALogP 6.87, HBA 4, HBD 0, PSA 50.84, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(F)c2)c2cncn2C)ccc1C#N
InChIKey: NZLTYOOHOYIKOG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.48, ALogP 5.71, HBA 4, HBD 0, PSA 50.84, QED 0.41
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cc(Cl)cc(Cl)c2)c2cncn2C)ccc1C#N
InChIKey: GWNXCILUDCXNJW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.38, ALogP 6.88, HBA 4, HBD 0, PSA 50.84, QED 0.31
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(C(F)(F)F)c2)c2cncn2C)ccc1C#N
InChIKey: MLJYSPZUWPQJRS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 461.49, ALogP 6.59, HBA 4, HBD 0, PSA 50.84, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(I)cc2)c2cncn2C)ccc1C#N
InChIKey: OGNVFCQJIFXILQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 519.39, ALogP 6.18, HBA 4, HBD 0, PSA 50.84, QED 0.29
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(-c3ccccc3)cc2)c2cncn2C)ccc1C#N
InChIKey: JLQFXAIOFXEXRU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.59, ALogP 7.24, HBA 4, HBD 0, PSA 50.84, QED 0.25
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(F)cc2)c2cncn2C)ccc1C#N
InChIKey: KBVCIRSRSMMGTQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.48, ALogP 5.71, HBA 4, HBD 0, PSA 50.84, QED 0.41
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(Cl)cc2)c2cncn2C)ccc1C#N
InChIKey: PQXNLUZAJJXKFM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.94, ALogP 6.23, HBA 4, HBD 0, PSA 50.84, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C(F)(F)F)cc2)c2cncn2C)ccc1C#N
InChIKey: WXRYIUWEIKKGLH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.49, ALogP 6.59, HBA 4, HBD 0, PSA 50.84, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2[N+](=O)[O-])c2cncn2C)ccc1C#N
InChIKey: WNAHDNSGJRGKHV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.49, ALogP 5.48, HBA 6, HBD 0, PSA 93.98, QED 0.28
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2Br)c2cncn2C)ccc1C#N
InChIKey: FMEDNHPOGOTMNY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.39, ALogP 6.34, HBA 4, HBD 0, PSA 50.84, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2C#N)c2cncn2C)ccc1C#N
InChIKey: CFDRBHSLOFXPDE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc([N+](=O)[O-])cc2)c2cncn2C)ccc1C#N
InChIKey: RCINQVGGOPIMBH-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 438.49, ALogP 5.48, HBA 6, HBD 0, PSA 93.98, QED 0.28
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cc(Cl)nc(Cl)c2)c2cncn2C)ccc1C#N
InChIKey: CBQRVNJPZXDOQW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.37, ALogP 6.28, HBA 5, HBD 0, PSA 63.73, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc3cccnc23)c2cncn2C)ccc1C#N
InChIKey: UUHYTJOZNUHCNO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 444.54, ALogP 6.12, HBA 5, HBD 0, PSA 63.73, QED 0.32
Compound (SMILES): Cc1ccccc1COC(c1ccc(C#N)c(-c2ccccc2C)c1)c1cncn1C
InChIKey: OSUJGMDXLAQUFC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.52, ALogP 5.88, HBA 4, HBD 0, PSA 50.84, QED 0.4
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(C#N)c2)c2cncn2C)ccc1C#N
InChIKey: IGATXPCFVXOZFI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(Br)c2)c2cncn2C)ccc1C#N
InChIKey: IBNOHTQTLVDELI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.39, ALogP 6.34, HBA 4, HBD 0, PSA 50.84, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2csc(-c3ccc(Cl)cc3)n2)c2cncn2C)ccc1C#N
InChIKey: AFACWXACSVYBRJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 511.05, ALogP 7.35, HBA 6, HBD 0, PSA 63.73, QED 0.23
Compound (SMILES): COC(=O)c1cccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)c1
InChIKey: FWFLHVYHVXAPTN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 451.53, ALogP 5.36, HBA 6, HBD 0, PSA 77.14, QED 0.35
Compound (SMILES): COc1ccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1
InChIKey: YVYMSCJCDNSKOU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 423.52, ALogP 5.58, HBA 5, HBD 0, PSA 60.07, QED 0.39
Compound (SMILES): Cc1cccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)c1
InChIKey: BJIMRGCQMZVZHU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.52, ALogP 5.88, HBA 4, HBD 0, PSA 50.84, QED 0.4
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 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(Br)cc2)c2cncn2C)ccc1C#N
InChIKey: CVZSTNANRLRUAO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.39, ALogP 6.34, HBA 4, HBD 0, PSA 50.84, QED 0.33
Compound (SMILES): COC(=O)c1ccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1
InChIKey: DFDFVGRXQMTZKO-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 451.53, ALogP 5.36, HBA 6, HBD 0, PSA 77.14, QED 0.35
Compound (SMILES): Cc1ccc(COC(c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1
InChIKey: LVJTXMTXRMXPJL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.52, ALogP 5.88, HBA 4, HBD 0, PSA 50.84, QED 0.4
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(OC(F)(F)F)c2)c2cncn2C)ccc1C#N
InChIKey: HGMDIDCBRYDRLI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 477.49, ALogP 6.47, HBA 5, HBD 0, PSA 60.07, QED 0.31
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2cccc(I)c2)c2cncn2C)ccc1C#N
InChIKey: LFFSUIJNFZPRED-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.39, ALogP 6.18, HBA 4, HBD 0, PSA 50.84, QED 0.29
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(S(C)(=O)=O)cc2)c2cncn2C)ccc1C#N
InChIKey: ZRQMMBPVZTZNQJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.58, ALogP 4.98, HBA 6, HBD 0, PSA 84.98, QED 0.38
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C(C)C)cc2)c2cncn2C)ccc1C#N
InChIKey: WDWQTILKTDXQON-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 435.57, ALogP 6.7, HBA 4, HBD 0, PSA 50.84, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2F)c2cncn2C)ccc1C#N
InChIKey: RLIIWRZWVOMLOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.48, ALogP 5.71, HBA 4, HBD 0, PSA 50.84, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: YHPXUPMIWAWXCL-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.56, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: DIGSRNGZVYWJEK-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.92, ALogP 3.87, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(F)ccc1C2)c1ccc(Cl)s1
InChIKey: WXZPJLSSIKLDLT-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 385.91, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: SRQAGRRGQDGCLX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1ccc(Cl)cc1
InChIKey: LNEQSINHSHRPJR-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: RNRCQICMAYSEFP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.5, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JSKRBVNGOUHWRN-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.08, ALogP 3.91, HBA 5, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(C(F)(F)F)cc1
InChIKey: HOFKPENNKVTRGZ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.45, ALogP 4.18, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccccn1
InChIKey: ZPUMGYOKBMEWHV-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(F)ccc1C2)c1ccccc1
InChIKey: JKETUMKQLRSDFG-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCCCCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: PAOADJVVXPZLFX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.61, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BRINYKVTOUEAPK-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.11, ALogP 4.3, HBA 5, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: ASBCHZXIXQYRRH-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.4, ALogP 2.12, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: RXNKZDVMZSFLFU-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 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 293.43, ALogP 2.51, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1c(F)cccc1C2)c1ccc(Cl)s1
InChIKey: YTBSSZLYKCFJCT-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.91, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccccc1
InChIKey: XYPDHCSPIWHGSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 327.45, ALogP 3.16, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccccc1F
InChIKey: RQGIGJUEVCRXJW-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 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)c1ccccn1
InChIKey: IKDPHCOJIWPJEY-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.03, ALogP 4.52, HBA 5, HBD 2, PSA 88.16, QED 0.55
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(Cl)ccc1C2)c1ccc(Cl)s1
InChIKey: VTWUFVAKJVRFNV-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1cccc(Cl)c1
InChIKey: AMBNQJOUORUGOZ-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 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC(C)CCCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: ICMGZHSYWRQGOU-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 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 454.64, ALogP 4.92, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: QUAXYWWCJLRJOY-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.08, ALogP 3.14, HBA 6, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): CCCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: SEHXOVIJDAJEGP-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.46, ALogP 2.9, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cccc(F)c1
InChIKey: PGSBVVMYOINGNS-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 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCCCCS(=O)(=O)NC1C2CCC1Cc1ccccc1C2
InChIKey: AECLXLSLLCUDPF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.49, ALogP 3.29, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: OXYNBUUUJHYSBF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.63, ALogP 4.73, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1c(Cl)cccc1C2)c1ccc(Cl)s1
InChIKey: RUNIZNWDLDTNRM-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 402.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: KCEFPNCBGLZQJB-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.46, ALogP 2.74, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(F)cc1
InChIKey: SJQFWIHYQZHNGO-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.44, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1ccccc1Cl
InChIKey: GSOAWTOOTYUQSP-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.04, ALogP 5.56, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): COCC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1
InChIKey: MGSKCMAFXTVVHJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.53, ALogP 2.74, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: YDJACBDTHCTAMI-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.1, ALogP 4.15, HBA 5, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: NJNIRCPBSKTHSZ-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 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.48, ALogP 3.47, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: WSYRXWXFGAQLLI-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.95, ALogP 3.88, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1cccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)c1
InChIKey: DCXSADYXZSCRSQ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.48, ALogP 3.47, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cccs1
InChIKey: IFPBWXNUXWIDSN-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.48, ALogP 3.22, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(O)ccc1C2)c1ccc(Cl)s1
InChIKey: KYRRKJFDQDGKJW-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.92, ALogP 3.58, HBA 4, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCc1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: UXSIKYQTNHPCAO-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.5, ALogP 3.72, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: IUKGSTWXUDSCOV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.57, ALogP 4.41, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: UDAWXCPADPCVBL-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 476.6, ALogP 4.91, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc3c(c2)CC2CCC(C3)C2NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: UBWCFTVMEDMMPH-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.12, ALogP 3.06, HBA 6, HBD 2, PSA 81.75, QED 0.61
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cc(Cl)c(Cl)s1
InChIKey: ZTUUNTGQZJTSDK-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NC2C3CCC2Cc2ccccc2C3)cc1
InChIKey: OFYFKYBPGCROQN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.45, ALogP 3.07, HBA 4, HBD 1, PSA 89.31, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1ccc(Cl)cc1
InChIKey: SFQFCLCHGLZBPQ-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 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.89, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1)OCc1ccccc1
InChIKey: SWVXQUCEXDXWHP-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 517.07, ALogP 5.62, HBA 5, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccccc1)c1ccncc1
InChIKey: ZPTFWAOJOHQVHT-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.56, ALogP 3.81, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BNKNOCFPPRFXQZ-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 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 530.12, ALogP 4.6, HBA 5, HBD 3, PSA 87.3, QED 0.4
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCCCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: SHGFOKQUEANRHO-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 495.11, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC1CCCCN1CCOc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RCIMAYJLHGXJSS-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.14, ALogP 5.13, HBA 5, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PFTCBIBMHGBWSG-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 585.2, ALogP 4.63, HBA 6, HBD 2, PSA 81.75, QED 0.42