lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1ccc(F)cc1
InChIKey: VLPKCTQVTGCLDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.53, ALogP 3.14, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)c(F)c1
InChIKey: AJRQMVCEFKRUBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 458.53, ALogP 4.06, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(F)c2)C1)c1ccc(F)c(F)c1
InChIKey: KGMNPYRERCCGKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.42, ALogP 2.54, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cc(F)ccc1F
InChIKey: BJFLRBLSVACLLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 458.53, ALogP 4.06, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cc(F)ccc1F
InChIKey: QHVDRXNWAMTCNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 436.52, ALogP 3.28, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1
InChIKey: VLUZXILOPLVBGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.98, ALogP 3.9, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1
InChIKey: KGZLHIUAOKRDKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.99, ALogP 3.49, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC(C)c1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1
InChIKey: WIMXOLDVKJDYQI-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 429.01, ALogP 3.96, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(Cl)s1
InChIKey: ZGPMTEINYPKUKN-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.02, ALogP 4.5, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1
InChIKey: GTWOHZJMQWACQH-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.54, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)c1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2ccc(Cl)s2)C1
InChIKey: WIMXOLDVKJDYQI-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.01, ALogP 3.96, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(Cl)s1
InChIKey: ZGPMTEINYPKUKN-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 463.02, ALogP 4.5, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1
InChIKey: GTWOHZJMQWACQH-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.54, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIKey: LKZLGMAAKNEGCH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by Ub-CHOP reporter assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.23, ALogP 5.32, HBA 5, HBD 0, PSA 60.21, QED 0.43
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2)s1
InChIKey: WZNUDHSRSDPPHZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 4.01, HBA 5, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIKey: YQTNXNYANZYTBZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 348.23, ALogP 5.32, HBA 5, HBD 0, PSA 60.21, QED 0.43
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(F)cc2F)s1
InChIKey: RMAMGGNACJHXHO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 315.32, ALogP 4.29, HBA 5, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cccc2Cl)s1
InChIKey: BSEBPVJOSYPRJS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.23, ALogP 5.32, HBA 5, HBD 0, PSA 60.21, QED 0.43
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: JZFGTMFJLSUORF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.22, ALogP 4.71, HBA 6, HBD 0, PSA 73.1, QED 0.45
Compound (SMILES): CN1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)CC1
InChIKey: DMPNZWATLDPOGT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.37, ALogP 4.33, HBA 7, HBD 1, PSA 88.37, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cccc3Cl)s2)CC1
InChIKey: DSKVXMHNKGVAOI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 446.38, ALogP 4.94, HBA 6, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: WBLPASJLOLFBCB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 527.46, ALogP 6.09, HBA 8, HBD 1, PSA 97.6, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: AAUNMCCIUSOUMN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 456.33, ALogP 5.77, HBA 7, HBD 1, PSA 94.36, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: GTEDMDSLGCKYMS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.4, ALogP 5.17, HBA 8, HBD 1, PSA 119.27, QED 0.36
Compound (SMILES): CC(=O)c1cc(C#N)c(Sc2ccc(Cl)cc2Cl)s1
InChIKey: RQXYWMTUIQUROJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 328.25, ALogP 5.28, HBA 4, HBD 0, PSA 40.86, QED 0.72
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: GWIKNAKBVWBXMY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 507.47, ALogP 6.06, HBA 7, HBD 1, PSA 78.25, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: GUDJFFQZIISQJB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.41, ALogP 5.13, HBA 7, HBD 1, PSA 99.92, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Presenilin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49810
Assay: Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Presenilin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49810
Assay: Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): N#Cc1ccc(C2=NOC3CCCCCC23)c(C(F)(F)F)c1
InChIKey: BCVYSUNPFXKMQP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 308.3, ALogP 4.26, HBA 3, HBD 0, PSA 45.38, QED 0.78
Compound (SMILES): Fc1ccc(C2=NOC3CCCCCC23)c(C(F)(F)F)c1
InChIKey: QPYQMDMYSOQRFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 301.28, ALogP 4.53, HBA 2, HBD 0, PSA 21.59, QED 0.7
Compound (SMILES): N#Cc1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1
InChIKey: MZBCZNSSHQAROD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.33, ALogP 4.65, HBA 3, HBD 0, PSA 45.38, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1
InChIKey: SYDHGHCOJOZBRZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.32, ALogP 4.69, HBA 4, HBD 0, PSA 64.73, QED 0.58
Compound (SMILES): Fc1ccc(C2=NOC3CCCCCCC23)cc1C(F)(F)F
InChIKey: PTCNDYVSDJGJEI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 315.31, ALogP 4.92, HBA 2, HBD 0, PSA 21.59, QED 0.67
Compound (SMILES): Fc1ccc(C2=NOC3CCCC23)c(C(F)(F)F)c1
InChIKey: XPAHMFHAVXVGOH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 273.23, ALogP 3.75, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): N#Cc1ccc(C2=NOC3CCCCC23)c(C(F)(F)F)c1
InChIKey: ZPKULMGMEASWIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 294.28, ALogP 3.87, HBA 3, HBD 0, PSA 45.38, QED 0.79
Compound (SMILES): N#Cc1cccc(C2=NOC3CCCCC23)c1C(F)(F)F
InChIKey: FKIFEZANLJGVLI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.28, ALogP 3.87, HBA 3, HBD 0, PSA 45.38, QED 0.79
Compound (SMILES): Fc1ccc(C2=NOC3CCCCC23)c(C(F)(F)F)c1
InChIKey: IRCHMBHSSBPTQR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 287.26, ALogP 4.14, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): O=C(CCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
InChIKey: AHSFPZHWAFXABZ-GNZBLXBPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 654.66, ALogP -1.63, HBA 15, HBD 10, PSA 256.29, QED 0.1
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccc(CCCC[C@H](O)CCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GPTLRCCVBQZPIL-BTNSERKDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 656.68, ALogP -1.84, HBA 15, HBD 11, PSA 259.45, QED 0.1
Compound (SMILES): OC[C@H]1O[C@@H](O[C@@H]2C[C@H](CCc3ccc(O)c(O)c3)O[C@H](c3ccc(O)c(O)c3)C2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KNGLPVKCHBEQMT-AHVKKWOPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.52, ALogP 0.55, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-SJNWYCENSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins by glucose-oxidase method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=S(=O)([O-])O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-HSTJMKSLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins by glucose-oxidase method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@H]1COCC[C@H]1CC(F)(F)P(=O)(O)O
InChIKey: JNIMYYSKDBUOIP-IUCAKERBSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of bovine PNP Phe200Trp mutant using 7-methylguanosine as substrate by spectrophotometric based coupled assay
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 378.27, ALogP 0.93, HBA 6, HBD 3, PSA 130.33, QED 0.66
Compound (SMILES): CN(C)c1cc[n+](CCCCOc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1.[Br-]
InChIKey: ADLRJTMPCYDTQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki = 197.78 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.6, ALogP 4.35, HBA 3, HBD 2, PSA 61.24, QED 0.26
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(OCCCC[n+]2cccc3ccccc32)cc1.[Br-]
InChIKey: MUZOWAJCKRWDDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki = 123.73 nM (pChEMBL 6.909999847412109)
Descriptors: MW 464.59, ALogP 5.44, HBA 2, HBD 2, PSA 58, QED 0.21
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCC[n+]2cccc3ccccc32)cc1.[Br-]
InChIKey: BIELEBGKQGHCEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.54, ALogP 5.44, HBA 3, HBD 1, PSA 59.28, QED 0.21
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCC[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIKey: JKIXFZUVTUJPHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki = 45.81 nM (pChEMBL 7.340000152587891)
Descriptors: MW 439.54, ALogP 5.44, HBA 3, HBD 1, PSA 59.28, QED 0.21
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIKey: VKSYXEVIKRCOBB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine as substrate
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.56, ALogP 5.83, HBA 3, HBD 1, PSA 59.28, QED 0.19
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIKey: PTUSSYFBDMDHKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine as substrate
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 467.59, ALogP 6.22, HBA 3, HBD 1, PSA 59.28, QED 0.16
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2cccc3ccccc32)cc1.[Br-]
InChIKey: REKBSQITSBYTGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine as substrate
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 453.56, ALogP 5.83, HBA 3, HBD 1, PSA 59.28, QED 0.19
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2ccccc2)cc1.[Br-]
InChIKey: KYEXFHTYNCDTEO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine as substrate
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 403.5, ALogP 4.68, HBA 3, HBD 1, PSA 59.28, QED 0.3
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccccc2)cc1.[Br-]
InChIKey: UBJGAMCLYVTMDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 417.53, ALogP 5.07, HBA 3, HBD 1, PSA 59.28, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCO[C@@H](CCO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OIAYKSYVOPWLJU-VHFSOBRXSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.88, ALogP 3.47, HBA 5, HBD 1, PSA 72.83, QED 0.78
Compound (SMILES): CNC(=O)OCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: FZLVZULDXHXGFA-VPKVUBIPSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.94, ALogP 3.83, HBA 6, HBD 1, PSA 90.93, QED 0.67
Compound (SMILES): CCNC(=O)OCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: CBBFOFOYZAQDFL-NVVBAYIOSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.96, ALogP 4.22, HBA 6, HBD 1, PSA 90.93, QED 0.62
Compound (SMILES): N#CCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: YBMCEYFBYSXPGP-XERREHJYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.89, ALogP 4.39, HBA 5, HBD 0, PSA 76.39, QED 0.69
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)sc2c1
InChIKey: PULMLSTYRFUGHF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.58, ALogP 4.34, HBA 8, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)NC3CCCCC3)nc2c1C
InChIKey: AKSPTEJLHZONPO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 353.49, ALogP 4.26, HBA 4, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2ccccc2)c(-c2ccc(Cl)cc2)n1C
InChIKey: PUHZBGFCBZKWRB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BID binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.04, ALogP 4.69, HBA 4, HBD 1, PSA 40.51, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: WVRRDOBCERDMIK-WBVITSLISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1075.8
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: QIAZGASCMUSPIU-WBVITSLISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1047.79
Compound (SMILES): CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIKey: YIWXRYUKSQGNMX-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 921.59, ALogP 9.24, HBA 11, HBD 3, PSA 145.09, QED 0.05
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: IUXZRSUDCUOHPK-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 908.55, ALogP 9.58, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: IUURYJVPFGWYCA-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 864.54, ALogP 9.88, HBA 10, HBD 2, PSA 115.99, QED 0.06
Compound (SMILES): CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIKey: PYQJFMBPKZZCMB-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 922.57, ALogP 10.06, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIKey: NZOKTKRQBONDFO-LDLOPFEMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 936.6, ALogP 10.62, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C1CC1
InChIKey: ZJWUDKVSFNEIAK-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 934.58, ALogP 10.38, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: PFRLJDXQSSWCKN-WBHCNHBUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 2711.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: MAUJQZKLXWDYGF-PJTUWWCRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BID binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 2748.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DVMYYQQJKASOSY-NQUYAERGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BID binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 2681.08
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1
InChIKey: KWXJZQMGEXSJRF-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition at human recombinant FAPalpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 2.74, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: AUHQVJXPKRFCST-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition at human recombinant FAPalpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 2.97, HBA 3, HBD 0, PSA 64.41, QED 0.86
Compound (SMILES): O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1
InChIKey: LDBQJXCAMFZXQH-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition at human recombinant FAPalpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-YHSPEHNFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins by glucose-oxidase method
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=C(N1CCN(Cc2cccc(-c3ccccc3)c2)CC1)n1nnc2ccccc21
InChIKey: UGSNUFMXTDVKNG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.48, ALogP 3.88, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): O=C(N1CCN(Cc2ccccc2-c2ccccc2)CC1)n1nnc2ccccc21
InChIKey: QEUIFCIFBZCIQH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 397.48, ALogP 3.88, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1nnc2ccccc21
InChIKey: XARNHTJRZXBYBP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.44, ALogP 3.37, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): O=C(N1CCN(Cc2cccc3ccccc23)CC1)n1nnc2ccccc21
InChIKey: JDGNPEWTICUFAZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.44, ALogP 3.37, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nnc2ccccc21
InChIKey: XOZPAZLUHXWSDR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 397.48, ALogP 3.81, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): O=C(N1CCN(c2ccccc2F)CC1)n1nnc2ccccc21
InChIKey: OWFHWMALPXHQKV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.35, ALogP 2.36, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: IYULEYZAESYWCI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 321.38, ALogP 2.53, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): O=C(N1CCN(c2ccccc2[N+](=O)[O-])CC1)n1nnc2ccccc21
InChIKey: SFFFBDHJCGMVAS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 352.35, ALogP 2.13, HBA 7, HBD 0, PSA 97.4, QED 0.52
Compound (SMILES): CC(C)NC(=O)c1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)c([N+](=O)[O-])c1
InChIKey: CNDXLYXHWHHBSP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.46, ALogP 2.27, HBA 8, HBD 1, PSA 126.5, QED 0.49
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCOCC1
InChIKey: YHEMHHWWKOADRA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 465.47, ALogP 1.6, HBA 9, HBD 0, PSA 126.94, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)cc1
InChIKey: WBLSKAVQMQRVDJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 337.38, ALogP 2.23, HBA 6, HBD 0, PSA 63.49, QED 0.72
Compound (SMILES): O=C(N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)n1nnc2ccccc21
InChIKey: YDWZVXIZDHXYDW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.35, ALogP 2.13, HBA 7, HBD 0, PSA 97.4, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIKey: JDYIYQHZVBSJDK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.43, ALogP 1.83, HBA 8, HBD 0, PSA 117.71, QED 0.47
Compound (SMILES): O=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCCCC1
InChIKey: PEDIXARKURREQU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.5, ALogP 2.76, HBA 8, HBD 0, PSA 117.71, QED 0.43
Compound (SMILES): CC(C)NC(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIKey: ZTEJGTHQORYOFA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 437.46, ALogP 2.27, HBA 8, HBD 1, PSA 126.5, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIKey: XJSYOJOQDGPJLF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 477.53, ALogP 3.19, HBA 8, HBD 1, PSA 126.5, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIKey: ZKPWWIYOQKBVFK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 471.48, ALogP 3.38, HBA 8, HBD 1, PSA 126.5, QED 0.36
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)n1nnc2ccccc21
InChIKey: MWFZDBOASDJVCY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 307.36, ALogP 2.22, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): O=C(N1CCN(Cc2ccccc2)CC1)n1nnc2ccccc21
InChIKey: CVBAWHRQKGZPEN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.38, ALogP 2.22, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): O=C(N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc21
InChIKey: NUFJLSDHASNMOR-RMKNXTFCSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 347.42, ALogP 2.73, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): O=C(N1CCC(Cc2ccccc2)CC1)n1nnc2ccccc21
InChIKey: RKPRATVIBISBFW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.4, ALogP 3.35, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): O=C(N1CCN(Cc2ccc(F)cc2)CC1)n1nnc2ccccc21
InChIKey: KZPGFMGQQAJERK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.37, ALogP 2.36, HBA 5, HBD 0, PSA 54.26, QED 0.72
Compound (SMILES): O=C(N1CCN(Cc2ccc(Cl)cc2)CC1)n1nnc2ccccc21
InChIKey: QAZITZZINARLBU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.83, ALogP 2.87, HBA 5, HBD 0, PSA 54.26, QED 0.71
Compound (SMILES): O=C(N1CCN(Cc2ccc(Br)cc2)CC1)n1nnc2ccccc21
InChIKey: QRUVSFSFNFOCQH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.28, ALogP 2.98, HBA 5, HBD 0, PSA 54.26, QED 0.66
Compound (SMILES): O=C(N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)n1nnc2ccccc21
InChIKey: AZDMVLYSBMSUEL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.38, ALogP 2.13, HBA 7, HBD 0, PSA 97.4, QED 0.52
Compound (SMILES): O=C(N1CCN(Cc2cccc(Cl)c2)CC1)n1nnc2ccccc21
InChIKey: QQCWAELFGXREHO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.83, ALogP 2.87, HBA 5, HBD 0, PSA 54.26, QED 0.71
Compound (SMILES): O=C(N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)n1nnc2ccccc21
InChIKey: KVPRSLKRVLHJKI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.38, ALogP 2.13, HBA 7, HBD 0, PSA 97.4, QED 0.52
Compound (SMILES): O=C(O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIKey: KJDMWYJYACOMEW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.39, ALogP 1.92, HBA 6, HBD 1, PSA 91.56, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIKey: MYVWXEIZEIKNOS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 392.46, ALogP 1.92, HBA 6, HBD 0, PSA 74.57, QED 0.68
Compound (SMILES): O=C(c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1)N1CCCCC1
InChIKey: XCIPQKNYTRLMII-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.53, ALogP 2.84, HBA 6, HBD 0, PSA 74.57, QED 0.64