lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OREMVQODZWZFQC-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.42, ALogP 4.55, HBA 5, HBD 1, PSA 87.15, QED 0.56
Compound (SMILES): C[C@H](COC(=O)N1CCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YJVWYJVIHWQADX-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.41, ALogP 4.3, HBA 5, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): C[C@H](COC(=O)NCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QHHDMUXGAYEEEM-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 527.43, ALogP 3.69, HBA 7, HBD 2, PSA 113.76, QED 0.42
Compound (SMILES): C[C@H](CCOC(=O)NCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RQBDZAWPKUVTJV-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.46, ALogP 4.08, HBA 7, HBD 2, PSA 113.76, QED 0.38
Compound (SMILES): C[C@H](CCOC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XGXYZPGKHOYPJR-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 555.48, ALogP 4.47, HBA 7, HBD 2, PSA 113.76, QED 0.32
Compound (SMILES): CCN(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YWMGGEBUJDQATE-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 569.51, ALogP 4.81, HBA 7, HBD 1, PSA 104.97, QED 0.34
Compound (SMILES): C[C@H](COC(=O)N(CCCn1ccnc1)CC1CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SVRXZBPLMLXYSA-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 595.55, ALogP 5.2, HBA 7, HBD 1, PSA 104.97, QED 0.29
Compound (SMILES): CC(C)N(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZKLZSAACDZEQLJ-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 583.54, ALogP 5.2, HBA 7, HBD 1, PSA 104.97, QED 0.31
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWBZOVFZMYPZCN-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 512.97, ALogP 4.22, HBA 6, HBD 1, PSA 93.53, QED 0.41
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HKLRXCRZQQZDET-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 529.42, ALogP 4.73, HBA 6, HBD 1, PSA 93.53, QED 0.38
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CAYZCIFYSFVVTI-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 545.88, ALogP 5.24, HBA 6, HBD 1, PSA 93.53, QED 0.35
Compound (SMILES): C[C@H](COC(=O)N(C)CCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: POIOTSUEZZWFIU-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 559.9, ALogP 5.59, HBA 6, HBD 0, PSA 84.74, QED 0.32
Compound (SMILES): CCN(CCCn1ccnc1)C(=O)OC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DIKBTZFFACQGQU-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 573.93, ALogP 5.98, HBA 6, HBD 0, PSA 84.74, QED 0.28
Compound (SMILES): C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1ccc(C)nc1N)N(C=O)Cc1ccc(C)nc1N
InChIKey: CIXZEXIARPVKCP-SRPFLQSCSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.75, ALogP 3.48, HBA 10, HBD 4, PSA 158.9, QED 0.19
Compound (SMILES): CC(=O)N(Cc1ccc(C)nc1N)/C(C)=C(/CCO)SS/C(CCO)=C(/C)N(Cc1ccc(C)nc1N)C(C)=O
InChIKey: OGSOMRUOKGBMNR-DQIQZUARSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 588.8, ALogP 4.26, HBA 10, HBD 4, PSA 158.9, QED 0.25
Compound (SMILES): C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cccnc1N)N(C=O)Cc1cccnc1N
InChIKey: MWZUDTKJRZAEPN-SVJWQLCWSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 532.69, ALogP 2.87, HBA 10, HBD 4, PSA 158.9, QED 0.2
Compound (SMILES): C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1ccc(Cl)nc1N)N(C=O)Cc1ccc(Cl)nc1N
InChIKey: WCVFDYCCNYCOMW-IKBKFCNISA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 601.58, ALogP 4.17, HBA 10, HBD 4, PSA 158.9, QED 0.13
Compound (SMILES): Cc1ccc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]
InChIKey: IMCOIDTUMNWFER-UHFFFAOYSA-M
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 264.37, ALogP 1.21, HBA 4, HBD 2, PSA 63.02, QED 0.82
Compound (SMILES): Cc1ccc(C[n+]2c(C)sc(CCO)c2C)c(N)n1.[Cl-]
InChIKey: KQUBTGCCGYRGNH-UHFFFAOYSA-M
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 278.4, ALogP 1.52, HBA 4, HBD 2, PSA 63.02, QED 0.83
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1cccnc1N.[Cl-]
InChIKey: FUVYHPLUDMLDOA-UHFFFAOYSA-M
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 250.35, ALogP 0.9, HBA 4, HBD 2, PSA 63.02, QED 0.79
Compound (SMILES): Cc1ccc(C[n+]2csc(CCO)c2)c(N)n1.[Cl-]
InChIKey: LEHRQWDGVLKOPJ-UHFFFAOYSA-M
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 9541 nM (pChEMBL 5.019999980926514)
Descriptors: MW 250.35, ALogP 0.9, HBA 4, HBD 2, PSA 63.02, QED 0.79
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1ccc(Cl)nc1N.[Cl-]
InChIKey: KGDAMYIYSDSOJF-UHFFFAOYSA-M
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 284.79, ALogP 1.56, HBA 4, HBD 2, PSA 63.02, QED 0.66
Compound (SMILES): CC(=O)OCC/C(SC(C)=O)=C(\C)N(C=O)Cc1ccc(C)nc1N
InChIKey: RSHQKFCWQQFXBZ-VBKFSLOCSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.46, ALogP 2.4, HBA 7, HBD 1, PSA 102.59, QED 0.56
Compound (SMILES): C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1ccc(C)nc1N
InChIKey: XGIWXNSNFQGLHK-GFMRDNFCSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 489.6, ALogP 4.98, HBA 7, HBD 1, PSA 102.59, QED 0.32
Compound (SMILES): C/C(=C1\CCOC(=O)S1)N(C=O)Cc1ccc(C)nc1N
InChIKey: UHNNMLVSWPGZGX-BENRWUELSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.38, ALogP 2.44, HBA 6, HBD 1, PSA 85.52, QED 0.68
Compound (SMILES): C/C(=C(\CCO)SCOC(=O)C(C)(C)C)N(C=O)Cc1ccc(C)nc1N
InChIKey: RJVPIXYYLUDYCK-PEZBUJJGSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 395.53, ALogP 2.82, HBA 7, HBD 2, PSA 105.75, QED 0.38
Compound (SMILES): CCCCS/C(CCO)=C(/C)N(C=O)Cc1ccc(C)nc1N
InChIKey: HXWRIXBGGVGDRQ-PEZBUJJGSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.49, ALogP 3.08, HBA 5, HBD 2, PSA 79.45, QED 0.51
Compound (SMILES): C/C(=C(\CCO)SSCCO)N(C=O)Cc1ccc(C)nc1N
InChIKey: FCCGEXURUZVJFI-OWBHPGMISA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.5, ALogP 1.92, HBA 7, HBD 3, PSA 99.68, QED 0.33
Compound (SMILES): C/C(=C(\CCO)SSCCC(=O)O)N(C=O)Cc1ccc(C)nc1N
InChIKey: FRIIYLZPKQIWHY-OWBHPGMISA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.51, ALogP 2.4, HBA 7, HBD 3, PSA 116.75, QED 0.3
Compound (SMILES): Cn1c(SCc2ccccc2)nnc1-c1cccs1
InChIKey: ZCDJJCRHQLWCOY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 3.84, HBA 5, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIKey: HKFMRBGOYPNVCU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.44, ALogP 4.88, HBA 5, HBD 0, PSA 43.85, QED 0.47
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C
InChIKey: QIRUFAFQGKOTKA-ZRWKYKNNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.59, ALogP 5.39, HBA 4, HBD 2, PSA 74.6, QED 0.53
Compound (SMILES): CC1(c2ccccc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
InChIKey: XUTWKCUZLXNZPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 320.18, ALogP 4.09, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC1(c2ccccc2)C(=O)Nc2ccccc2C1=O
InChIKey: YUZYUJAXSZJRBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 251.28, ALogP 2.78, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): CC1(c2ccccc2)C(=O)Nc2cc(Cl)ccc2C1=O
InChIKey: NEAMUCFKQGSSLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.73, ALogP 3.43, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIKey: RLLPVAHGXHCWKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.29, ALogP 6.11, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): CN(C)CCOC(=O)Nc1ccncc1
InChIKey: CTPUWBKCNRPOAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 209.25, ALogP 1.19, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): C[N+](C)(C)CCOC(=O)Nc1cc(Cl)nc(Cl)c1.[I-]
InChIKey: WFFUCZCRXQEBAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
Measurement: Ki = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 293.17, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): NC(=O)C(Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: APMRPAOVCVHMBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.5, ALogP 0.97, HBA 6, HBD 3, PSA 152.5, QED 0.51
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc[nH]3)cc2)S(=O)(=O)N1
InChIKey: WHKVCJHBYDWODM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 528.53, ALogP 2.58, HBA 6, HBD 3, PSA 138.09, QED 0.43
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S(=O)(=O)N1
InChIKey: SOFZQTIPQJHWJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 530.55, ALogP 1.49, HBA 7, HBD 3, PSA 133.8, QED 0.5
Compound (SMILES): C[C@@H]1CN=C(C(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1
InChIKey: IKHWPFMJQXXYAP-XYJCDUHRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 544.58, ALogP 1.88, HBA 7, HBD 3, PSA 133.8, QED 0.49
Compound (SMILES): C[C@H]1CN=C(C(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1
InChIKey: IKHWPFMJQXXYAP-MDAWKPQNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 544.58, ALogP 1.88, HBA 7, HBD 3, PSA 133.8, QED 0.49
Compound (SMILES): CC1(C)CN=C(C(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1
InChIKey: MPATWCVMQRCFQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 558.6, ALogP 2.27, HBA 7, HBD 3, PSA 133.8, QED 0.48
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@@H](c4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: UQJXREUQULDMBU-WLXPTCNVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 606.65, ALogP 3.23, HBA 7, HBD 3, PSA 133.8, QED 0.36
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@H](c4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: UQJXREUQULDMBU-NSQNTRMNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 606.65, ALogP 3.23, HBA 7, HBD 3, PSA 133.8, QED 0.36
Compound (SMILES): CC1(c2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2C1=O
InChIKey: JJCUSEGDUMQHLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 320.18, ALogP 4.09, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: CMIGCPSMUVIJCI-PBGLPUTKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 620.68, ALogP 3.1, HBA 7, HBD 3, PSA 133.8, QED 0.34
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NC[C@H](Cc4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: CMIGCPSMUVIJCI-BSSNWTCHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 620.68, ALogP 3.1, HBA 7, HBD 3, PSA 133.8, QED 0.34
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: GHZZKDIRNWVGOA-PBGLPUTKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 570.67, ALogP 2.22, HBA 7, HBD 3, PSA 133.8, QED 0.36
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4F)N3)cc2)S(=O)(=O)N1
InChIKey: HRQDONKCLCDEJL-BURHJUHKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 588.66, ALogP 2.36, HBA 7, HBD 3, PSA 133.8, QED 0.35
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](CCc4ccccc4)N3)cc2)S(=O)(=O)N1
InChIKey: LEUYMQLWZMGUTG-GMUMFXLYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 584.7, ALogP 2.61, HBA 7, HBD 3, PSA 133.8, QED 0.34
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](COc3cccc(S(C)(=O)=O)c3)N2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: DIOXTSKLKSLESP-HTFLBPPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 678.79, ALogP 1.77, HBA 10, HBD 3, PSA 177.17, QED 0.27
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCOc3cccc(S(C)(=O)=O)c3)N2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: RLNXXAOIKBYYIZ-BQEUZBSESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 692.81, ALogP 2.16, HBA 10, HBD 3, PSA 177.17, QED 0.26
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: WKMAICJDDONBOR-XPCYEKABSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 706.84, ALogP 2.55, HBA 10, HBD 3, PSA 177.17, QED 0.23
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCC[C@@H]1CN=C(C(Cc2ccc(C3CC(=O)NS3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)N1
InChIKey: DXOWZZFILUHUOJ-DVLQASKZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 716.81, ALogP 3.03, HBA 11, HBD 4, PSA 189.56, QED 0.14
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCCOc3cccc(O)c3C(=O)O)N2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: MTVDVLMUFHSRJN-WQYTUBPHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 702.78, ALogP 2.94, HBA 10, HBD 5, PSA 200.56, QED 0.16
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(-c4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: WAMRMRXFJBBXMX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 604.63, ALogP 4.25, HBA 6, HBD 3, PSA 138.09, QED 0.28
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(Cc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: UMIIBUJRMKQTQV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 618.66, ALogP 4.17, HBA 6, HBD 3, PSA 138.09, QED 0.26
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(CCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: OACZRTSAVJISLU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 632.69, ALogP 4.37, HBA 6, HBD 3, PSA 138.09, QED 0.24
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(CCCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: YFHWQULUZNBZKU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 646.71, ALogP 4.76, HBA 6, HBD 3, PSA 138.09, QED 0.22
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(CCCCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: ZHOJVBCBTIUSRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 660.74, ALogP 5.15, HBA 6, HBD 3, PSA 138.09, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: ROMYLFSTEDMJGG-PMERELPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 605.74, ALogP 5.23, HBA 7, HBD 4, PSA 135.87, QED 0.15
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: RJPIWPXFPIJADI-PMERELPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 575.72, ALogP 5.22, HBA 6, HBD 4, PSA 126.64, QED 0.17
Compound (SMILES): CC1(c2ccccc2)C(=O)Nc2cc(Br)cc(Br)c2C1=O
InChIKey: FTFCLURVGKMMQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 196.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.08, ALogP 4.3, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CC1(c2ccccc2)C(=O)Nc2c(Br)cc(Br)cc2C1=O
InChIKey: LUKJSGYLEYSYEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.08, ALogP 4.3, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(-c4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: VXDVVSUZXIKAOT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 554.63, ALogP 3.37, HBA 6, HBD 3, PSA 138.09, QED 0.31
Compound (SMILES): COc1cc(Cl)c2c(c1)NC(=O)C(C)(c1ccccc1)C2=O
InChIKey: ZSSVCJYMXGFACX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 344.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 315.76, ALogP 3.44, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): C[C@H](CCCNC=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NRAYTBIOBSHIAV-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 445.37, ALogP 3.6, HBA 4, HBD 2, PSA 86.71, QED 0.43
Compound (SMILES): COc1ccc(Cn2c(Cc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: PWQYLDSMPYWAPW-MHZLTWQESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.68, ALogP 4.55, HBA 7, HBD 3, PSA 120.08, QED 0.22
Compound (SMILES): CC(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SCEQIMXCWARPCC-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 459.39, ALogP 3.99, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): CCC(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UUSHJHKKWMREIS-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.42, ALogP 4.38, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(Cc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: DCAIAEDSMBLLML-MHZLTWQESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.65, ALogP 4.54, HBA 6, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): C[C@H](CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGJUUCNIIOCRBC-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.39, ALogP 2.96, HBA 5, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): COCC(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YALAQHMLMNVNFP-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 489.42, ALogP 3.61, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(Cc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: PONPMHNRESGPEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 568.65, ALogP 3.29, HBA 6, HBD 3, PSA 138.09, QED 0.28
Compound (SMILES): CC(C)C(=O)NCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LMLRUHBFJOLLQI-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.45, ALogP 4.62, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
InChIKey: SMZXTOBUWJQADE-NDEPHWFRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 566.71, ALogP 4.75, HBA 7, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): C[C@H](CCCNC(=O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKOAQXLKBWNDPT-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.47, ALogP 5.28, HBA 4, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: WNCKTUWHWHEBJE-NDEPHWFRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.68, ALogP 4.74, HBA 6, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): C[C@H](CCCNC(=O)Cc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GJTQJAYWLOAKKJ-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 535.49, ALogP 5.21, HBA 4, HBD 2, PSA 86.71, QED 0.33
Compound (SMILES): COc1ccc(Cn2c(CCCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: QEEMISQABWDGFJ-LJAQVGFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.71, ALogP 5.13, HBA 6, HBD 3, PSA 110.85, QED 0.2
Compound (SMILES): C[C@H](CCCNC(=O)[C@H](O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NYGIJFDXYBHSLD-IQGLISFBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.49, ALogP 4.7, HBA 5, HBD 3, PSA 106.94, QED 0.3
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2ccccc2)NC(=O)C(C)(C)N)cc1
InChIKey: LJTZGMFMAQPASO-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 536.68, ALogP 4.74, HBA 6, HBD 3, PSA 110.85, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(Cc3ccccc3)nnc2[C@@H](Cc2ccccc2)NC(=O)C(C)(C)N)cc1
InChIKey: YIHNIXKILNDSHD-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.62, ALogP 4.06, HBA 6, HBD 2, PSA 95.06, QED 0.35
Compound (SMILES): C[C@H](CCCNC(=O)[C@@H](O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NYGIJFDXYBHSLD-CJAUYULYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 551.49, ALogP 4.7, HBA 5, HBD 3, PSA 106.94, QED 0.3
Compound (SMILES): C[C@H](CCCNC(=O)CCc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HBGLAAUAIUPMON-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 549.52, ALogP 5.6, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](CC(=O)OCc2ccccc2)NC(=O)C(C)(C)N)cc1
InChIKey: BLXGFOLBGKJINZ-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 594.72, ALogP 4.63, HBA 8, HBD 3, PSA 137.15, QED 0.17
Compound (SMILES): C[C@H](CCCNS(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WPAJWVBUIKFBSK-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 495.45, ALogP 3.4, HBA 5, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(CCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: WGCMBTDMQOGRIE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 582.68, ALogP 3.49, HBA 6, HBD 3, PSA 138.09, QED 0.26
Compound (SMILES): C[C@H](CCCN1CCCS1(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WBNSWMBVSXCFJF-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 521.49, ALogP 3.89, HBA 5, HBD 1, PSA 94.99, QED 0.54
Compound (SMILES): C[C@H](CCCNS(=O)(=O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SJEAKHBMSBHZKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 557.52, ALogP 4.83, HBA 5, HBD 2, PSA 103.78, QED 0.33
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(CCCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: AYYVCIVIOZHWEO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 596.71, ALogP 3.88, HBA 6, HBD 3, PSA 138.09, QED 0.24
Compound (SMILES): C[C@H](CCCN)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UGSJMWOHCIPOFZ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.36, ALogP 3.81, HBA 4, HBD 2, PSA 83.63, QED 0.68
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(CCCCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
InChIKey: CKXJADBCEBWSHG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 610.73, ALogP 4.27, HBA 6, HBD 3, PSA 138.09, QED 0.21
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCc1cnc(C(Cc2ccc(C3CC(=O)NS3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)[nH]1
InChIKey: DAZSGUOJKRVDFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 700.77, ALogP 3.51, HBA 10, HBD 4, PSA 193.85, QED 0.12
Compound (SMILES): CNCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IGHMMHGGICABGD-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.39, ALogP 4.07, HBA 4, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): C[C@H](CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CCKHYUKMICTLMJ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.41, ALogP 4.41, HBA 4, HBD 1, PSA 60.85, QED 0.62
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)c2ncc(CCCOc3cccc(O)c3C(=O)O)[nH]2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: WUAJBSMXLMEQGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 686.74, ALogP 3.43, HBA 9, HBD 5, PSA 204.85, QED 0.13
Compound (SMILES): C[C@H](CCCNC1CCCO1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HOWVLOSTTSZSKZ-XESZBRCGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 487.45, ALogP 4.58, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): C[C@H](CCCNc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JNSRRQZTTJNISW-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 493.46, ALogP 5.96, HBA 4, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): C[C@H](CCCN1CCCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKUYNDITDOVHET-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.48, ALogP 5.34, HBA 4, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): C[C@H](CCCN1CCOCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GLGMXPHOJFVYGX-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 487.45, ALogP 4.18, HBA 5, HBD 1, PSA 70.08, QED 0.57
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCc1cnc(C(Cc2ccc(C3CC(=O)NS3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)[nH]1
InChIKey: ZYYILCFZQNKLOI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 714.79, ALogP 3.9, HBA 10, HBD 4, PSA 193.85, QED 0.11
Compound (SMILES): C[C@H](CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PJYJVOOEUMWBBK-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 500.49, ALogP 4.1, HBA 5, HBD 1, PSA 64.09, QED 0.56
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)cc1
InChIKey: GGHYZCHEJDJXCA-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 566.71, ALogP 4.71, HBA 7, HBD 3, PSA 120.08, QED 0.19
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)c2ncc(CCCCOc3cccc(O)c3C(=O)O)[nH]2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: LGGCTIPSFMQVAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 700.77, ALogP 3.82, HBA 9, HBD 5, PSA 204.85, QED 0.12
Compound (SMILES): C[C@H](CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DSDRQSRLYGLYRP-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 533.52, ALogP 5.91, HBA 4, HBD 1, PSA 60.85, QED 0.37
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIKey: MUMIOCPFGKBWRY-XIFFEERXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 601.75, ALogP 5.48, HBA 6, HBD 4, PSA 112.65, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: IGKUMQFCTUJDCR-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 595.71, ALogP 6.19, HBA 6, HBD 3, PSA 113.51, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: IGKUMQFCTUJDCR-XIFFEERXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 595.71, ALogP 6.19, HBA 6, HBD 3, PSA 113.51, QED 0.17
Compound (SMILES): C[C@H](CCCn1cccn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LJGANDPIBLQDSR-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.41, ALogP 4.75, HBA 5, HBD 1, PSA 75.43, QED 0.49
Compound (SMILES): C[C@H](CCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CUGYVPGGRCUNPA-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.41, ALogP 4.75, HBA 5, HBD 1, PSA 75.43, QED 0.49
Compound (SMILES): C[C@H](CCCn1nccn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CLMFHVQNEUWLFS-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.39, ALogP 4.14, HBA 6, HBD 1, PSA 88.32, QED 0.51
Compound (SMILES): C[C@H](CCCn1ccnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HNASCYSOMXPHHP-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 469.39, ALogP 4.14, HBA 6, HBD 1, PSA 88.32, QED 0.51
Compound (SMILES): C[C@H](CCCn1cncn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FQOXLJTWNOIMKF-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 469.39, ALogP 4.14, HBA 6, HBD 1, PSA 88.32, QED 0.51
Compound (SMILES): C[C@H](CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UPUYTYFIKWHRSJ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 470.38, ALogP 3.54, HBA 7, HBD 1, PSA 101.21, QED 0.51
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccn2)cc1
InChIKey: AMJHEXHBMBEBSJ-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 611.71, ALogP 6.55, HBA 7, HBD 3, PSA 122.74, QED 0.15
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccn2)cc1
InChIKey: AMJHEXHBMBEBSJ-YTTGMZPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 611.71, ALogP 6.55, HBA 7, HBD 3, PSA 122.74, QED 0.15