lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1)NO
InChIKey: WSKULMHBPVCLFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.42, ALogP 4.06, HBA 5, HBD 5, PSA 127.76, QED 0.17
Compound (SMILES): C#Cc1cccc(NC(=O)c2cc(NC(=O)CCCCCC(=O)NO)ccc2O)c1
InChIKey: ZPBHSFKZQWJMJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 409.44, ALogP 3.02, HBA 5, HBD 5, PSA 127.76, QED 0.14
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(Cl)c(Cl)c2)c1)NO
InChIKey: KZNJHOZWIXWWQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 454.31, ALogP 4.35, HBA 5, HBD 5, PSA 127.76, QED 0.17
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1)NO
InChIKey: KTWPQASCVGONHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 487.86, ALogP 4.71, HBA 5, HBD 5, PSA 127.76, QED 0.15
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1)NO
InChIKey: XNOIFDCPFCQXAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 543.98, ALogP 5.41, HBA 6, HBD 5, PSA 136.99, QED 0.09
Compound (SMILES): C#Cc1cccc(NC(=O)c2cc(NC(=O)CCCCCCC(=O)NO)ccc2O)c1
InChIKey: HWVGUGDECFASCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 423.47, ALogP 3.41, HBA 5, HBD 5, PSA 127.76, QED 0.13
Compound (SMILES): COc1cc(O)c(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)CCCCCC(=O)NO
InChIKey: DINSWXHJIIYZME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 467.88, ALogP 3.84, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): C#Cc1cccc(NC(=O)c2cc(NC(=O)CCCCCC(=O)NO)c(OC)cc2O)c1
InChIKey: LHJPUTIWLKODQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 439.47, ALogP 3.03, HBA 6, HBD 5, PSA 136.99, QED 0.13
Compound (SMILES): C#Cc1cccc(NC(=O)c2cccc(NC(=O)CCCCCC(=O)NO)c2)c1
InChIKey: NOLGGEQMSBTTPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 393.44, ALogP 3.31, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): C#Cc1cccc(NC(=O)c2cc(NC(=O)CCCCCC(=O)NO)ccc2OC)c1
InChIKey: YNFRPXYMFVUPCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 423.47, ALogP 3.32, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): C#Cc1cccc(NC(=O)c2cc(OCCCCCCC(=O)NO)ccc2O)c1
InChIKey: ISLKJNNRZPTFNN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.44, ALogP 3.46, HBA 5, HBD 4, PSA 107.89, QED 0.21
Compound (SMILES): CN(c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1ccccc1)COC/C=C/CCNC2=O)S(C)(=O)=O
InChIKey: LQKKTFJDANLOQB-KLBHNDCMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 530.65, ALogP 1.04, HBA 7, HBD 4, PSA 137.07, QED 0.39
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/CCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: MEKPYLBTTKGXAX-VDGLFCQGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 572.73, ALogP 2.16, HBA 7, HBD 4, PSA 137.07, QED 0.36
Compound (SMILES): CN(c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)(C)C)c1)COC/C=C/CCNC2=O)S(C)(=O)=O
InChIKey: MIJJZFPWMIQONO-OTQKIKBLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 586.76, ALogP 2.34, HBA 7, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/CCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: PDQRIFLZLJPPAY-MBLVZZAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 586.75, ALogP 2.55, HBA 7, HBD 4, PSA 137.07, QED 0.35
Compound (SMILES): CN(c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1ccccc1)COCCCCCNC2=O)S(C)(=O)=O
InChIKey: TWVSSHHGCDLMHU-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.66, ALogP 1.26, HBA 7, HBD 4, PSA 137.07, QED 0.42
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: ODVXZEJXZBETHN-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 574.74, ALogP 2.39, HBA 7, HBD 4, PSA 137.07, QED 0.38
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COCCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: FTRSNHHHXATJNL-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 588.77, ALogP 2.78, HBA 7, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C\CCN(C)C(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: JHWZSJJIDCNNBH-NTIAGLRXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 586.76, ALogP 2.5, HBA 7, HBD 3, PSA 128.28, QED 0.41
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: XYJDOUBLYLOJJL-YNYOQIOBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 648.83, ALogP 3.9, HBA 7, HBD 4, PSA 137.07, QED 0.26
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
InChIKey: XYJDOUBLYLOJJL-CALUMKGBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 648.83, ALogP 3.9, HBA 7, HBD 4, PSA 137.07, QED 0.26
Compound (SMILES): Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1ccccc1)COC/C=C/CCNC2=O
InChIKey: PEFONUZATYCZEN-WFKPWQGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 1.95, HBA 5, HBD 4, PSA 99.69, QED 0.54
Compound (SMILES): Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)COC/C=C/CCNC2=O
InChIKey: GBBLFQQTZWGDGP-RXGYCUGNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 479.62, ALogP 3.07, HBA 5, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)COC/C=C/C[C@@H](c1ccccc1)NC2=O
InChIKey: BEGCWPHKTGGGNN-CKIJMETESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 555.72, ALogP 4.82, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): Cc1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)C/C=C/COC[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIKey: BEGCWPHKTGGGNN-HOQOQLLYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.72, ALogP 4.82, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): CCCNS(=O)(=O)c1ccc2[nH]c3c(C(N)=O)nccc3c2c1
InChIKey: ZRYOOTLANCRZRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 28510 nM (pChEMBL 4.539999961853027)
Descriptors: MW 332.39, ALogP 1.5, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): CCN(CC)CCCNS(=O)(=O)c1ccc2[nH]c3c(C(N)=O)nccc3c2c1
InChIKey: CNEVGZBJBUCYKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.51, ALogP 1.83, HBA 5, HBD 3, PSA 121.18, QED 0.47
Compound (SMILES): NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)NCCCO)cc12
InChIKey: KYLMKWTYFMIVSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 348.38, ALogP 0.48, HBA 5, HBD 4, PSA 138.17, QED 0.48
Compound (SMILES): CC(O)CNS(=O)(=O)c1ccc2[nH]c3c(C(N)=O)nccc3c2c1
InChIKey: XCLLUIUISMQEBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 21990 nM (pChEMBL 4.659999847412109)
Descriptors: MW 348.38, ALogP 0.47, HBA 5, HBD 4, PSA 138.17, QED 0.53
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc2[nH]c3c(C(N)=O)nccc3c2c1
InChIKey: PVMSHPHURUQKQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 375.45, ALogP 1.04, HBA 5, HBD 3, PSA 121.18, QED 0.53
Compound (SMILES): COC(CNS(=O)(=O)c1ccc2[nH]c3c(C(N)=O)nccc3c2c1)OC
InChIKey: OPOGZVOLWPBAMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 91550 nM (pChEMBL 4.039999961853027)
Descriptors: MW 378.41, ALogP 0.71, HBA 6, HBD 3, PSA 136.4, QED 0.52
Compound (SMILES): NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)NCC(O)CO)cc12
InChIKey: ISNLRLPZWXJDSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 45090 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.38, ALogP -0.55, HBA 6, HBD 5, PSA 158.4, QED 0.39
Compound (SMILES): NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)NCCO)cc12
InChIKey: KOTFFBMTBPVTJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 23740 nM (pChEMBL 4.619999885559082)
Descriptors: MW 334.36, ALogP 0.09, HBA 5, HBD 4, PSA 138.17, QED 0.52
Compound (SMILES): COCCCNS(=O)(=O)c1ccc2[nH]c3c(C(N)=O)nccc3c2c1
InChIKey: RZFWAOFCKVPXGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 22650 nM (pChEMBL 4.639999866485596)
Descriptors: MW 362.41, ALogP 1.13, HBA 5, HBD 3, PSA 127.17, QED 0.54
Compound (SMILES): NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)NC3CC3)cc12
InChIKey: VBFHGPQBIFPEJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.37, ALogP 1.26, HBA 4, HBD 3, PSA 117.94, QED 0.67
Compound (SMILES): NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)Nc3ccccc3)cc12
InChIKey: QUNBGRFIZJUZTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 366.4, ALogP 2.62, HBA 4, HBD 3, PSA 117.94, QED 0.51
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(C(N)=O)nccc4c3c2)cc1
InChIKey: QQIQKXOWEGLEFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 13540 nM (pChEMBL 4.869999885559082)
Descriptors: MW 380.43, ALogP 2.92, HBA 4, HBD 3, PSA 117.94, QED 0.5
Compound (SMILES): NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12
InChIKey: QJZLPNVSDFBNIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.39, ALogP 2.75, HBA 4, HBD 3, PSA 117.94, QED 0.5
Compound (SMILES): NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)Nc3ccccn3)cc12
InChIKey: HTDIOMWIPPPMNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 367.39, ALogP 2.01, HBA 5, HBD 3, PSA 130.83, QED 0.51
Compound (SMILES): NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)Nc3nccs3)cc12
InChIKey: BNGYTNLZEGJRDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 373.42, ALogP 2.07, HBA 6, HBD 3, PSA 130.83, QED 0.5
Compound (SMILES): NC(=O)c1nccc2c1[nH]c1ccc(S(N)(=O)=O)cc12
InChIKey: FRNSVGQTSZMFIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 290.3, ALogP 0.46, HBA 4, HBD 3, PSA 131.93, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c3cnccc3c2c1
InChIKey: RDEJANIUMKOOCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.28, ALogP 1.36, HBA 3, HBD 2, PSA 88.84, QED 0.68
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc2[nH]c3cnccc3c2c1
InChIKey: YNZGRWFQZAKEQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
Measurement: IC50 = 59110 nM (pChEMBL 4.230000019073486)
Descriptors: MW 289.32, ALogP 1.54, HBA 4, HBD 2, PSA 91.92, QED 0.75
Compound (SMILES): COc1ccc(-c2oc3ccc(OCc4cccc(Cl)c4)cc3c2C(=O)O)cc1
InChIKey: CJXNNWSEELKESP-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 408.84, ALogP 6.04, HBA 4, HBD 1, PSA 68.9, QED 0.42
Compound (SMILES): COc1ccc(-c2oc3ccc(OCc4c(F)cccc4F)cc3c2C(=O)O)cc1
InChIKey: GEEMQOORHDSVNG-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 410.37, ALogP 5.66, HBA 4, HBD 1, PSA 68.9, QED 0.44
Compound (SMILES): COc1ccc(-c2oc3ccc(OCc4ccc(F)c(F)c4)cc3c2C(=O)O)cc1
InChIKey: SAEAOSRFGJWQSI-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 410.37, ALogP 5.66, HBA 4, HBD 1, PSA 68.9, QED 0.44
Compound (SMILES): COc1ccc(-c2oc3ccc(OCc4ccc(F)cc4)cc3c2C(=O)O)cc1
InChIKey: LGBPPUMAFZMTKV-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 392.38, ALogP 5.52, HBA 4, HBD 1, PSA 68.9, QED 0.47
Compound (SMILES): COc1ccc(-c2oc3ccc(OCc4ccccc4Br)cc3c2C(=O)O)cc1
InChIKey: YYCWCBZWKJJYFI-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.29, ALogP 6.15, HBA 4, HBD 1, PSA 68.9, QED 0.38
Compound (SMILES): COc1ccc(-c2oc3ccc(OCc4cccc(-c5ccccc5)c4)cc3c2C(=O)O)cc1
InChIKey: AYGLGGQJDNADTK-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 450.49, ALogP 7.05, HBA 4, HBD 1, PSA 68.9, QED 0.29
Compound (SMILES): Cc1ccc(-c2oc3ccc(OCc4cccc(F)c4)cc3c2C(=O)O)cc1
InChIKey: RLAAGPSUPCRACW-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 376.38, ALogP 5.82, HBA 3, HBD 1, PSA 59.67, QED 0.48
Compound (SMILES): Cc1ccc(-c2oc3ccc(OCc4cccc(I)c4)cc3c2C(=O)O)cc1
InChIKey: SGJBHFRLKMEYKG-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 484.29, ALogP 6.29, HBA 3, HBD 1, PSA 59.67, QED 0.34
Compound (SMILES): Cc1ccc(-c2oc3ccc(OCc4ccc(Br)cc4)cc3c2C(=O)O)cc1
InChIKey: WSVQHQCMPNTPJT-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.29, ALogP 6.45, HBA 3, HBD 1, PSA 59.67, QED 0.39
Compound (SMILES): Cc1ccc(-c2oc3ccc(OCc4cccc(Cl)c4)cc3c2C(=O)O)cc1
InChIKey: ONDQPJIIVRQPLO-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 392.84, ALogP 6.34, HBA 3, HBD 1, PSA 59.67, QED 0.43
Compound (SMILES): Cc1ccc(-c2oc3ccc(OCc4c(F)cccc4F)cc3c2C(=O)O)cc1
InChIKey: UBQPXOCHHAECFJ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 394.37, ALogP 5.96, HBA 3, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): Cc1ccc(-c2oc3ccc(OCc4cccc(C(F)(F)F)c4)cc3c2C(=O)O)cc1
InChIKey: UAIOPURJMNVIBA-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 426.39, ALogP 6.7, HBA 3, HBD 1, PSA 59.67, QED 0.39
Compound (SMILES): Cc1ccc(-c2oc3ccc(OCc4ccc(F)c(F)c4)cc3c2C(=O)O)cc1
InChIKey: YLMBBLGSEJKKDV-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.37, ALogP 5.96, HBA 3, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): Cc1ccc(-c2oc3ccc(OCc4ccc(F)cc4)cc3c2C(=O)O)cc1
InChIKey: OEFLVSJPYMOYQM-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 376.38, ALogP 5.82, HBA 3, HBD 1, PSA 59.67, QED 0.48
Compound (SMILES): Cc1ccc(-c2oc3ccc(OCc4ccccc4Br)cc3c2C(=O)O)cc1
InChIKey: URGMSUSCBXBXPJ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.29, ALogP 6.45, HBA 3, HBD 1, PSA 59.67, QED 0.39
Compound (SMILES): Cc1ccc(-c2oc3ccc(OCc4cccc(-c5ccccc5)c4)cc3c2C(=O)O)cc1
InChIKey: SUEHUIBEJCDAEK-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 434.49, ALogP 7.35, HBA 3, HBD 1, PSA 59.67, QED 0.3
Compound (SMILES): O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3cccc(F)c3)cc12
InChIKey: FMEJNGQXNACMEH-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 412.42, ALogP 6.67, HBA 3, HBD 1, PSA 59.67, QED 0.35
Compound (SMILES): O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3cccc(I)c3)cc12
InChIKey: DPMKCNJMSZLPFV-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 520.32, ALogP 7.13, HBA 3, HBD 1, PSA 59.67, QED 0.25
Compound (SMILES): O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3ccc(Br)cc3)cc12
InChIKey: CYQONFTTWGQMLX-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 473.32, ALogP 7.29, HBA 3, HBD 1, PSA 59.67, QED 0.29
Compound (SMILES): O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3cccc(Cl)c3)cc12
InChIKey: PDUYDVLIUPDCCD-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.87, ALogP 7.18, HBA 3, HBD 1, PSA 59.67, QED 0.32
Compound (SMILES): O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3c(F)cccc3F)cc12
InChIKey: DNXAXWYJMRXLHT-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.41, ALogP 6.81, HBA 3, HBD 1, PSA 59.67, QED 0.33
Compound (SMILES): O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3cccc(C(F)(F)F)c3)cc12
InChIKey: CUXLZEHBSBBFGQ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 462.42, ALogP 7.55, HBA 3, HBD 1, PSA 59.67, QED 0.29
Compound (SMILES): O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3ccc(F)c(F)c3)cc12
InChIKey: KMGZSFLIMAMEKW-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 430.41, ALogP 6.81, HBA 3, HBD 1, PSA 59.67, QED 0.33
Compound (SMILES): O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3ccc(F)cc3)cc12
InChIKey: BKCBXBZUHPIIHT-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 412.42, ALogP 6.67, HBA 3, HBD 1, PSA 59.67, QED 0.35
Compound (SMILES): O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3ccccc3Br)cc12
InChIKey: UVWBKYOYKFDTME-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 473.32, ALogP 7.29, HBA 3, HBD 1, PSA 59.67, QED 0.29
Compound (SMILES): O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3cccc(-c4ccccc4)c3)cc12
InChIKey: WSVSXYDTZQUKER-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A transfected in FRT cells assessed as iodide influx using YFP-F46L/H148Q/I152L halide sensor after 10 mins by spectrofluorometric analysis
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 470.52, ALogP 8.2, HBA 3, HBD 1, PSA 59.67, QED 0.27
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccc(F)cc3)CC[C@H]2O)CC1
InChIKey: AMSJUDAGEJQOBX-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 428.48, ALogP 3.14, HBA 4, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CC[C@@H](O)[C@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)cc1.O=C(O)C(=O)O
InChIKey: GQKPPNYMKAQYBG-OHIDFYLOSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.52, ALogP 3, HBA 5, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2O)CC1
InChIKey: LTQTZBIQEOEKKY-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.49, ALogP 3, HBA 4, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3cccnc3)CC[C@H]2O)CC1
InChIKey: FJTFIAKHQNOXPD-MUCZFFFMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.48, ALogP 2.39, HBA 5, HBD 1, PSA 73.74, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3cccs3)CC[C@H]2O)CC1
InChIKey: GSPFYPFTDOTSPP-STYNFMPRSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 416.52, ALogP 3.06, HBA 5, HBD 1, PSA 60.85, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@@H](O)[C@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)s1.O=C(O)C(=O)O
InChIKey: VEMDJLLFCWHBGP-GZJHNZOKSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.55, ALogP 3.37, HBA 5, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): Cc1ccsc1C(=O)N1CC[C@@H](O)[C@H](N2CCC(C(=O)c3ccc(F)cc3)CC2)C1.O=C(O)C(=O)O
InChIKey: BEKFPTUJBPPAPD-GZJHNZOKSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 430.55, ALogP 3.37, HBA 5, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccc(F)cc4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: FNXBEEYMNOIHEK-OHIDFYLOSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 440.52, ALogP 3, HBA 5, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccc(OC)cc4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: URGLLBVZNYVYNM-BNUOYOMZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.55, ALogP 2.87, HBA 6, HBD 1, PSA 79.31, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: XZYPZBGJSWEIQI-HVAMYJMISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu*Asp-Ala- Glu-Phe-Arg-Lys(2,4-dinitrophenyl)-Arg-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 706.73, ALogP -2.78, HBA 10, HBD 10, PSA 294.77, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O
InChIKey: XZYPZBGJSWEIQI-UERWRGBPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu*Asp-Ala- Glu-Phe-Arg-Lys(2,4-dinitrophenyl)-Arg-Arg-NH2 as substrate by FRET assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 706.73, ALogP -2.78, HBA 10, HBD 10, PSA 294.77, QED 0.08
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@@H]4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: DSXFQAMRYNFRDD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.58, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: DSXFQAMRYNFRDD-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.58, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1
InChIKey: DSXFQAMRYNFRDD-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.58, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: AQQQCXSXMJJHOU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 536.65, ALogP 5.46, HBA 6, HBD 1, PSA 99.13, QED 0.41
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: AQQQCXSXMJJHOU-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 536.65, ALogP 5.46, HBA 6, HBD 1, PSA 99.13, QED 0.41
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1
InChIKey: AQQQCXSXMJJHOU-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 536.65, ALogP 5.46, HBA 6, HBD 1, PSA 99.13, QED 0.41
Compound (SMILES): Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: SANKBBBKIREHFJ-XMMPIXPASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 566.67, ALogP 4.82, HBA 7, HBD 2, PSA 119.36, QED 0.38
Compound (SMILES): CCS(=O)(=O)CCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c1
InChIKey: CSSOGIIITHPMGY-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.36
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O
InChIKey: FOFXXEHXOCAJIW-GNAFDRTKSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as calcium influx after 30 mins by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: BBWSUMXKRYUIHW-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.63, ALogP 5.89, HBA 5, HBD 1, PSA 85.3, QED 0.31
Compound (SMILES): Cc1cc(OC2CCN(C)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.Cl
InChIKey: QDXYBKHMFZABMQ-GJFSDDNBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.62, ALogP 5.97, HBA 5, HBD 1, PSA 68.23, QED 0.41
Compound (SMILES): Cc1nc(C)c(COc2cc(C)c(-c3cccc(COc4ccc5c(c4)OC[C@H]5CC(=O)O)c3)c(C)c2)s1
InChIKey: IGVURBUDBGZPQK-XMMPIXPASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 529.66, ALogP 7.15, HBA 6, HBD 1, PSA 77.88, QED 0.25
Compound (SMILES): Cc1cc(OCc2cccc3nccn23)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: MBUJCOVRBLAAMC-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.61, ALogP 6.73, HBA 6, HBD 1, PSA 82.29, QED 0.23
Compound (SMILES): CCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: XVTKVGIZQCELOW-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 552.69, ALogP 5.82, HBA 6, HBD 1, PSA 99.13, QED 0.27
Compound (SMILES): Cc1c(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c(C)c1OC1CCS(=O)(=O)CC1
InChIKey: ONABFDNVYQPVIJ-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 564.7, ALogP 6.07, HBA 6, HBD 1, PSA 99.13, QED 0.35
Compound (SMILES): Cc1c(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c(C)c1OCCCS(C)(=O)=O
InChIKey: FZPYJAIVCJYEMV-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 552.69, ALogP 5.93, HBA 6, HBD 1, PSA 99.13, QED 0.29
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: NLYTXAJRXMLXSQ-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.64, ALogP 5.6, HBA 6, HBD 1, PSA 99.13, QED 0.39
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: TZRMVMQZTUFNGG-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.63, ALogP 5.45, HBA 6, HBD 1, PSA 99.13, QED 0.32
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)c(Cl)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: SMQHICHIKHDWQK-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 559.08, ALogP 5.97, HBA 6, HBD 1, PSA 99.13, QED 0.29