lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: YCFSCWCCZHATDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 410.54, ALogP 2.98, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)C1)c1ccc(F)cc1
InChIKey: LHMHWJFZTBPLDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.44, ALogP 2.26, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1ccc(F)cc1
InChIKey: VLPKCTQVTGCLDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 951 nM (pChEMBL 6.019999980926514)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
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 recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length recombinant USP7 (unknown origin) expressed in Sf9 cells using Ub-EKL as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by Ub-PLA2 assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by Ub-CHOP reporter assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 315.32, ALogP 4.29, HBA 5, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CN1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)CC1
InChIKey: DMPNZWATLDPOGT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 447.37, ALogP 4.33, HBA 7, HBD 1, PSA 88.37, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: AAUNMCCIUSOUMN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 504.4, ALogP 5.17, HBA 8, HBD 1, PSA 119.27, QED 0.36
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-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 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 assessed as reduction of amyloid beta-40 production by membrane based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 47100 nM (pChEMBL 4.329999923706055)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha 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 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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha 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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
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 Phe159Trp mutant using 7-methylguanosine as substrate by spectrophotometric based coupled assay
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 378.27, ALogP 0.93, HBA 6, HBD 3, PSA 130.33, QED 0.66
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIKey: VKSYXEVIKRCOBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki = 44.66 nM (pChEMBL 7.349999904632568)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki = 6.47 nM (pChEMBL 8.1899995803833)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 403.5, ALogP 4.68, HBA 3, HBD 1, PSA 59.28, QED 0.3
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 assessed as reduction of amyloid beta-40 production by membrane based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 assessed as reduction of amyloid beta-40 production by membrane based assay
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 assessed as reduction of amyloid beta-40 production by membrane based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 assessed as reduction of amyloid beta-40 production by membrane based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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(-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: 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 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: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: 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 > 2000 nM (pChEMBL 5.698999881744385)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 2000 nM (pChEMBL 5.698999881744385)
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: 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 > 2000 nM (pChEMBL 5.698999881744385)
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: 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 > 2000 nM (pChEMBL 5.698999881744385)
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: 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 = 5 nM (pChEMBL 8.300000190734863)
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: 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 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: 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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 2681.08
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1
InChIKey: KWXJZQMGEXSJRF-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in intact human HCEC cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in intact human HCEC cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in intact human HCEC cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nnc2ccccc21
InChIKey: XOZPAZLUHXWSDR-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 397.48, ALogP 3.81, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): COc1ccc(-n2ncc3c(SCC(=O)N4c5ccccc5CC4C)ncnc32)cc1
InChIKey: HCKDXWVTGCESGT-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.52, ALogP 3.89, HBA 7, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1
InChIKey: DYWLEDIMCIXSDA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.43, ALogP 3.87, HBA 6, HBD 1, PSA 84.24, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)cc1C
InChIKey: GDIWCMFHHHSOBA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.5, ALogP 5.07, HBA 4, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)Nc3cccc(Cl)c3)nc12
InChIKey: LRATVBHDNYOMDW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 367.86, ALogP 4.8, HBA 4, HBD 1, PSA 65.78, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3c(C)cc(C)cc3cc2C#N)cc1
InChIKey: ORIMLLOCUNVKHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.5, ALogP 4.85, HBA 5, HBD 1, PSA 75.01, QED 0.61
Compound (SMILES): Cc1ccc2sc(NC(=O)c3sc4ccccc4c3Cl)nc2c1
InChIKey: ILDKCZHUKPAAEW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.88, ALogP 5.73, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc2cc(C#N)c(SCC(=O)Nc3cccc(C)c3C)nc2c1
InChIKey: NVUUGYOKMMIQSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.47, ALogP 4.46, HBA 5, HBD 1, PSA 75.01, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: HZMDOJYDKAZVJW-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 increasing levels of ARLIED-NEpYTAREG substrate
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 462.6, ALogP 4.27, HBA 7, HBD 1, PSA 88.93, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc2c1
InChIKey: MGGNXNUUNTULRA-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 increasing levels of ARLIED-NEpYTAREG substrate
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 546.72, ALogP 6.85, HBA 6, HBD 1, PSA 79.7, QED 0.22
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
InChIKey: OJUQEVJHABXDKE-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 increasing levels of ARLIED-NEpYTAREG substrate
Measurement: Ki = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 559.72, ALogP 5.43, HBA 7, HBD 1, PSA 82.94, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(Cl)cc3)cc2c1
InChIKey: LGJADEQXWGFEMC-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 increasing levels of ARLIED-NEpYTAREG substrate
Measurement: Ki = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 539.08, ALogP 6.38, HBA 6, HBD 1, PSA 79.7, QED 0.25
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: DSLCRNMTGWECHB-FHZYATBESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.66, ALogP 4.93, HBA 7, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3n2)CCO1
InChIKey: BSQHKYLMKDAHEX-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497, ALogP 6.31, HBA 6, HBD 2, PSA 78.96, QED 0.3
Compound (SMILES): O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1cccc(-c2cccnc2)c1
InChIKey: CHEGQSMAFNABCA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 651.82, ALogP 6, HBA 7, HBD 2, PSA 103.35, QED 0.2
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2cccc3ccccc23)cc1)Cc1ccccc1
InChIKey: NYQBQOPAOPOYLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 9.95, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
InChIKey: YSMXCVGNCVNXGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 9.95, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIKey: OLFQQYIGGPZATM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 607.79, ALogP 10.46, HBA 4, HBD 0, PSA 42.68, QED 0.09
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2c3ccccc3cc3ccccc23)cc1)Cc1ccccc1
InChIKey: YWVLMTJDVUKFGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631.82, ALogP 11.1, HBA 4, HBD 0, PSA 42.68, QED 0.07
Compound (SMILES): CCN(CC)Cc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: SEZGYMIBCAGZIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 616.85, ALogP 9.63, HBA 5, HBD 0, PSA 45.92, QED 0.07
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: NXNBTJXXHOISND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 616.85, ALogP 9.63, HBA 5, HBD 0, PSA 45.92, QED 0.07
Compound (SMILES): CCN(CC)CCOc1cccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)c1
InChIKey: VKYASPBNOSOSCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 646.87, ALogP 9.51, HBA 6, HBD 0, PSA 55.15, QED 0.06
Compound (SMILES): CCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1
InChIKey: IVJZUABZNFOIQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.87, ALogP 9.51, HBA 6, HBD 0, PSA 55.15, QED 0.06
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCN3CCOCC3)cc2)cc1)Cc1ccccc1
InChIKey: KNDNTYBIRAVLQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 660.85, ALogP 8.5, HBA 7, HBD 0, PSA 64.38, QED 0.07
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCCC2)n1.O=C(O)C(F)(F)F
InChIKey: AYFFPEOVSJSGAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 375.48, ALogP 3.96, HBA 4, HBD 3, PSA 93.6, QED 0.75
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)n1
InChIKey: DJXBOGHWDLVTJM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 452.56, ALogP 5.27, HBA 5, HBD 2, PSA 97.7, QED 0.55
Compound (SMILES): N#CCCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: NCGAWJMJSZBSLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.58, HBA 5, HBD 2, PSA 108.6, QED 0.7
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(Cc4ccccn4)CC3)cc2C2=CCCCC2)n1
InChIKey: KWLXMAXTGKZBPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.59, ALogP 5.27, HBA 5, HBD 2, PSA 97.7, QED 0.52
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCO)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: QPSVRPUGGFUWCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.66, HBA 5, HBD 3, PSA 105.04, QED 0.66
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(CC(N)=O)CC3)cc2C2=CCCCC2)n1
InChIKey: WFLCXRISIXFCBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.16, HBA 5, HBD 3, PSA 127.9, QED 0.65
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: MVPRWLBKNHWFPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.64, ALogP 4, HBA 6, HBD 2, PSA 97.28, QED 0.61
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4cccnc4)CC3)cc2C2=CCCCC2)n1
InChIKey: PSWOVPWZYVUKKW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 480.57, ALogP 4.91, HBA 5, HBD 2, PSA 114.77, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C)cc21
InChIKey: JLDYIPLIAROYMO-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK cells expressing APP Swedish mutant assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.64, ALogP 4.58, HBA 4, HBD 3, PSA 70.59, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
InChIKey: YLIBYDKWVPKMKX-OCESARCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK cells expressing APP Swedish mutant assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.67, ALogP 4.64, HBA 5, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2oc(CC(C)(C)C)nc21
InChIKey: DYIGGBRCCOVEFU-SIGULFFNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK cells expressing APP Swedish mutant assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.62, ALogP 3.97, HBA 5, HBD 3, PSA 87.39, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2[nH]c(CC(C)(C)C)nc21
InChIKey: TXOQWIUPZLATHK-PWKISDLSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK cells expressing APP Swedish mutant assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.63, ALogP 3.71, HBA 4, HBD 4, PSA 90.04, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2nn(CC(C)(C)C)cc21
InChIKey: RUVGZLLBYDXKFE-RRUPDEEPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Eu-EVNLDAEFK as substrate incubated for 30 mins prior to substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 440.63, ALogP 3.64, HBA 5, HBD 3, PSA 79.18, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
InChIKey: PISWYTCLVHPEEE-WPFOTENUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Eu-EVNLDAEFK as substrate incubated for 30 mins prior to substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.61, ALogP 3.25, HBA 5, HBD 3, PSA 79.18, QED 0.58
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)[C@H](O)CO)CC3)cc2C2=CCCCC2)n1
InChIKey: USCISWISWCWWPX-JOCHJYFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.54, ALogP 2.55, HBA 6, HBD 4, PSA 142.34, QED 0.52
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CNCCO)CC3)cc2C2=CCCCC2)n1
InChIKey: UFIPENMOPMVCOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 476.58, ALogP 2.78, HBA 6, HBD 4, PSA 134.14, QED 0.43
Compound (SMILES): CN(CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: JJZWAMOLUCACLS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.61, ALogP 3.12, HBA 6, HBD 3, PSA 125.35, QED 0.52
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc[n+]([O-])c4)CC3)cc2C2=CCCCC2)n1
InChIKey: ZKTXNDLMIQBAIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 496.57, ALogP 4.14, HBA 5, HBD 2, PSA 128.82, QED 0.41
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4cc[n+]([O-])cc4)CC3)cc2C2=CCCCC2)n1
InChIKey: AADUJBXZMSDOOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 4.14, HBA 5, HBD 2, PSA 128.82, QED 0.41
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4c[nH]cn4)CC3)cc2C2=CCCCC2)n1
InChIKey: ZDZWIYNKACEWQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 483.58, ALogP 4.16, HBA 5, HBD 3, PSA 130.56, QED 0.48
Compound (SMILES): Cn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4nc(C#N)c[nH]4)c(C4=CCCCC4)c3)CC2)c1
InChIKey: YVQZJJDQRBMAQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 497.6, ALogP 4.17, HBA 6, HBD 2, PSA 119.7, QED 0.53
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccccn4)CC3)cc2C2=CCCCC2)n1
InChIKey: BJMQKWRHLJKHOC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.6, ALogP 4.83, HBA 5, HBD 2, PSA 114.77, QED 0.51
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)n1
InChIKey: ZSVFWIDDNJEWEB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 4.83, HBA 5, HBD 2, PSA 114.77, QED 0.51
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CCN4CCOCC4)CC3)cc2C2=CCCCC2)n1
InChIKey: KMNMIWIJQSLPMT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 516.65, ALogP 3.92, HBA 6, HBD 2, PSA 114.35, QED 0.58
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CN4CCOCC4)CC3)cc2C2=CCCCC2)n1
InChIKey: YEEBLJFZYXYIOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 3.53, HBA 6, HBD 2, PSA 114.35, QED 0.62
Compound (SMILES): CC(C)(N)C(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: GTTVVDKDTQATHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.93, HBA 5, HBD 3, PSA 127.9, QED 0.62
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)NCCO)CC3)cc2C2=CCCCC2)n1
InChIKey: SWPGDCRPXQMSIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 3.37, HBA 5, HBD 4, PSA 134.14, QED 0.52
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: JSLFGFBQFKCNSQ-NHONBVHKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1077.16
Compound (SMILES): O=c1cc(N2CCOCC2)nc(NCc2cccc3ccccc23)[nH]1
InChIKey: VNMOCXVCBXMWMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 336.4, ALogP 2.37, HBA 5, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CC1
InChIKey: IRAYWAXVFOQLKB-CPAHRSPMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11betaHSD2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.51, ALogP 1.86, HBA 6, HBD 2, PSA 87.58, QED 0.81