lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MGVUSWDOHPHHRE-LSMQFRSQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1665.88
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WJCMEGKDEGZUHU-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125]metastin from metastin receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1642.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: ZNTVLNWGCSOBOP-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1632.89
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: XAMXSMUACARTAL-IOCMDPNHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 385.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1616.81
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccnc1)C(N)=O
InChIKey: IGZIOEFILXVGEM-OSYMYGHISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 102.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1627.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: ZPLIBPJNZORWHQ-DVOIICMSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 2097.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1607.8
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ACYFXTRDZDRFKU-TZMVSQBHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1635.86
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
InChIKey: JXHPTGBMVOWQSC-INQYPNBRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1474.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: IAKGLILDXYGGRU-UKYSFRFLSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1559.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MTMJZYFKFYKGGP-OSYMYGHISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1569.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VBZWHVKGYGUTMS-WMUCSEKPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 791.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1682.95
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WJYPPNGYVFWULF-ITPCREKFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1666.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BYGIEEDZRVUPEC-URDDEDKTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1626.84
Compound (SMILES): CN[C@H]1[C@H]2O[C@@](C[C@H](N)C(=O)O)(C(=O)O)C[C@H]2OC[C@H]1O
InChIKey: YUSZFKPLFIQTGF-FDNSHYBFSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]kianic acid from recombinant GluK1 kainate receptor (unknown origin) expressed in HEK293 cell membranes measured after 1 hr
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 304.3, ALogP -2.25, HBA 7, HBD 5, PSA 151.34, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QUHYACYUHCKMEC-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1626.84
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFITVSPDWMSTCL-OSYMYGHISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 644.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1610.8
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GBJYLJSQDWNRJW-RKNDTPCJSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1598.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BWTFWRFVSUASLT-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 213.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1627.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AVPHPORPNDQSRF-JKWXLMIMSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1631.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XMKWMECGWAVOHA-FUPXZEPHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 290.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1697.92
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AURRBCSZKDKGPU-WOUDKVOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 1068.5 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1627.83
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21
InChIKey: WXUJAQBSBZLVEV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.26, ALogP 1.85, HBA 4, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c1ccnc(C)c1n2C
InChIKey: AJSYZGYPCGTQSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 11776.06 nM (pChEMBL 4.929999828338623)
Descriptors: MW 226.28, ALogP 3.04, HBA 3, HBD 0, PSA 27.05, QED 0.64
Compound (SMILES): COc1ccc2[nH]c3c[n+](C)ccc3c2c1
InChIKey: UXIBWQLCPYHBSH-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 213.26, ALogP 2.15, HBA 1, HBD 1, PSA 28.9, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1cc[n+](C)cc1n2C
InChIKey: DSZQQMUYRCNRKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1396.37 nM (pChEMBL 5.860000133514404)
Descriptors: MW 227.29, ALogP 2.16, HBA 2, HBD 0, PSA 18.04, QED 0.58
Compound (SMILES): COc1ccc2[nH]c3c(C)[n+](C)ccc3c2c1
InChIKey: GKOBEAWUMYEQIP-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 755.09 nM (pChEMBL 6.119999885559082)
Descriptors: MW 227.29, ALogP 2.46, HBA 1, HBD 1, PSA 28.9, QED 0.64
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JLSTVOPSMZBZSR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to gerbil NK3 receptor
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c1cc[n+](C)c(C)c1n2C
InChIKey: ZQWOCKNFOGTQHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.31, ALogP 2.47, HBA 2, HBD 0, PSA 18.04, QED 0.6
Compound (SMILES): C[n+]1ccc2c(c1)[nH]c1ccc(O)cc12
InChIKey: FTXCPBMJKVPYRT-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4197.59 nM (pChEMBL 5.380000114440918)
Descriptors: MW 199.23, ALogP 1.85, HBA 1, HBD 2, PSA 39.9, QED 0.53
Compound (SMILES): Cn1c2ccc(O)cc2c2cc[n+](C)cc21
InChIKey: OEJPDCAOADNKRJ-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 213.26, ALogP 1.86, HBA 2, HBD 1, PSA 29.04, QED 0.57
Compound (SMILES): Cc1c2[nH]c3ccc(O)cc3c2cc[n+]1C
InChIKey: ICPRLZDLIOARIN-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 984.01 nM (pChEMBL 6.010000228881836)
Descriptors: MW 213.26, ALogP 2.16, HBA 1, HBD 2, PSA 39.9, QED 0.55
Compound (SMILES): Cc1c2c(cc[n+]1C)c1cc(O)ccc1n2C
InChIKey: CHMZSXAIQRLCLX-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1896.71 nM (pChEMBL 5.71999979019165)
Descriptors: MW 227.29, ALogP 2.17, HBA 2, HBD 1, PSA 29.04, QED 0.59
Compound (SMILES): O=c1ccc(Nc2ccccc2Cl)nn1-c1ccccc1Cl
InChIKey: CTCMKHXUZYGYOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 332.19, ALogP 4.28, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1
InChIKey: URYGFZDMQNLMKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 311.77, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1
InChIKey: ZNRKCUOWXRNOHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 327.77, ALogP 3.64, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: GVMGPQHXRIFVME-MAEOIBBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.4, ALogP 4.04, HBA 3, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): O=c1ccc(Sc2ccccc2F)nn1-c1ccccc1Cl
InChIKey: QQEWAIUOEYEOLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.79, ALogP 4.18, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1cc(Cl)ccc1-n1nc(Sc2ccc(F)cc2F)ccc1=O
InChIKey: HUPPBGGBZDOKDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.8, ALogP 4.62, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1[nH]c(=O)c(CCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: AIOLFDZVYRFPMH-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from delta opioid receptor in rat synaptosomes P2 fraction
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 620.8, ALogP 2.35, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): O=c1ccc(N(CCO)c2ccc(F)cc2Cl)nn1-c1ccccc1Cl
InChIKey: SSVPNEAXULRSCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.23, ALogP 3.81, HBA 5, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl
InChIKey: APBVMOUFGHLMMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.29, ALogP 4.03, HBA 5, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): COc1ccc(CNCCCN(c2ccc(=O)n(-c3ccccc3Cl)n2)c2ccccc2Cl)c(OC)c1OC
InChIKey: OLFNUOKBBIASKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 569.49, ALogP 5.88, HBA 8, HBD 1, PSA 77.85, QED 0.21
Compound (SMILES): Cc1nc(CCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1CCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RDFWKZLSMLYAEA-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from delta opioid receptor in rat synaptosomes P2 fraction
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 564.69, ALogP 1.12, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl
InChIKey: QUABQYHYBYAXDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.39, ALogP 5.36, HBA 6, HBD 0, PSA 75.51, QED 0.31
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccc(F)cc1Cl
InChIKey: QGJNGXXVCVFADC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.38, ALogP 5.5, HBA 6, HBD 0, PSA 75.51, QED 0.29
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): NCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl
InChIKey: YQQSWNABYSVERP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 446.34, ALogP 3.14, HBA 6, HBD 2, PSA 93.25, QED 0.52
Compound (SMILES): CNCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl
InChIKey: IWYYBVHHQRNVMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.37, ALogP 3.4, HBA 6, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): CCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: FQAUQBOULILEAV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 252.31, ALogP 3.14, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C(CC1CCCN1)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl
InChIKey: HIVGXEUXJUXVAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 500.43, ALogP 4.33, HBA 6, HBD 2, PSA 79.26, QED 0.43
Compound (SMILES): O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCNCC1
InChIKey: YRJCGFIHLVCSEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 500.43, ALogP 4.18, HBA 6, HBD 2, PSA 79.26, QED 0.45
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: OWFWWRUQOVWLAN-SAZHDORSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 386.51, ALogP 4.78, HBA 2, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCC(C(F)(F)F)CC1
InChIKey: DDKMTWFWDUOVDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.44, ALogP 6.55, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2c(F)cccc2F)CC1
InChIKey: BYVQOOJCIFDJPB-PQODNNDASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 418.53, ALogP 5.06, HBA 2, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)cc1
InChIKey: HEIQVRRGXSCNIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)C(C)C)cn1
InChIKey: RBRIRIIMEHNOLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.47, ALogP 4.57, HBA 5, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)c1
InChIKey: MNVXKRKUKYAITA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(CC(C)C)C(=O)O)cn1
InChIKey: PZBKYICTVQFMDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 408.5, ALogP 4.96, HBA 5, HBD 1, PSA 85.45, QED 0.51
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)C(C)(C)C)cn1
InChIKey: SQODDGQIFANIPN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 408.5, ALogP 4.96, HBA 5, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): Cc1oc(-c2ccc(C#N)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: YWXSUMRZNARHPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.46, ALogP 3.71, HBA 7, HBD 1, PSA 118.47, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(C)C(=O)O)cn1
InChIKey: UTPWCPSHPUKSMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 380.44, ALogP 4.32, HBA 5, HBD 1, PSA 85.45, QED 0.63
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: CQPXKOPODPJAKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.42, ALogP 3.31, HBA 6, HBD 1, PSA 94.68, QED 0.61
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: JTZPVQRNTCZQFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): COC(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: QQJHRCMKKXNPSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): COC(Cc1ccc(OCCc2ccc(Oc3cccc(Cl)c3)cc2C)nc1)C(=O)O
InChIKey: FVHQEMSSJWJWJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.91, ALogP 5.1, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: BAWRNEQKWMKMMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.42, ALogP 3.31, HBA 6, HBD 1, PSA 94.68, QED 0.61
Compound (SMILES): CO[C@@](C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: QQJHRCMKKXNPSH-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): CCOC(CC)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: NZZMRMMECJETRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.5, ALogP 4.48, HBA 6, HBD 1, PSA 94.68, QED 0.48
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: LRSMHDKOINPHTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CC2)cn1
InChIKey: AFJDPZQOARQRHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 378.43, ALogP 4.07, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCC2)cn1
InChIKey: BBQCCIAXNMDNRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.46, ALogP 4.46, HBA 5, HBD 1, PSA 85.45, QED 0.61
Compound (SMILES): COC(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: HLEQAMRJYWQJCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 396.44, ALogP 3.7, HBA 6, HBD 1, PSA 94.68, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCCC2)cn1
InChIKey: METSTVZJPLKAAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 420.51, ALogP 5.24, HBA 5, HBD 1, PSA 85.45, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: WXJOPUMLDHSETD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)cn1
InChIKey: WXJOPUMLDHSETD-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCCO2)cn1
InChIKey: HEIMHRZFDOAASV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.48, ALogP 4.23, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: FJPNDQPXIIPWFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 422.48, ALogP 4.23, HBA 6, HBD 1, PSA 94.68, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCCCO2)nc1
InChIKey: NODVIYUFBGWXDK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.48, ALogP 4.23, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)cc1
InChIKey: FMKXCULQTCLWSI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)cn3)c(C)o2)c1
InChIKey: KBOLGLHRFVZEAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: LZXNJBFDMZQYBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: UKJMTZGBGIXWHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: MSQZDRAPEIFHNV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.45, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2c(-c3ccncc3)c(-c3ccc(F)cc3)c(C#N)n2C)CC1
InChIKey: YLDFNMCMDRPBIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 403.46, ALogP 3.43, HBA 5, HBD 0, PSA 65.16, QED 0.67
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)C(=O)O)cn1
InChIKey: XKLUVXAVDPISGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA binding assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 1, PSA 85.45, QED 0.65
Compound (SMILES): Cc1nc(CCCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1CCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XRBXTRPVPOFRAB-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from delta opioid receptor in rat synaptosomes P2 fraction
Measurement: Ki = 924.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 564.69, ALogP 1.12, HBA 8, HBD 7, PSA 196.45, QED 0.13
Compound (SMILES): CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: LDGIYJVCIBYBFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.44, ALogP 4.32, HBA 5, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): CCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
InChIKey: UKFPJPYDYUTPMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 394.47, ALogP 4.71, HBA 5, HBD 1, PSA 85.45, QED 0.54
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
InChIKey: GVNZTMIFBDSOFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.45, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CCC(C)(CC)NC1=NCCNC(c2ccc(F)cc2)=C1
InChIKey: YLZMZAMSWUDWOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 289.4, ALogP 3.34, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)nc(OC)n1
InChIKey: ZUAQQZZAZWTBEH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 513.36, ALogP 3.62, HBA 8, HBD 2, PSA 128.74, QED 0.44
Compound (SMILES): CCC(C)(CC)NC1=NCCNC(c2ccc(C)cc2)=C1
InChIKey: MOOPWFMRJQZSIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 285.44, ALogP 3.51, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): CC(C)(C)NC1=NCCNC(c2ccccc2)=C1
InChIKey: GWYCOTJQPGWSMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 243.35, ALogP 2.42, HBA 3, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CCC1(NC2=NCCNC(c3ccc(F)cc3F)=C2)CCCC1
InChIKey: SQBGPLLCLFWTHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 319.4, ALogP 3.62, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): CCOC(Cc1ccc(OCCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
InChIKey: QOQHJKLBIHRPEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.47, ALogP 4.09, HBA 6, HBD 1, PSA 94.68, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1
InChIKey: RBTRUVNXLDXHBJ-UHFFFAOYSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as substrate assessed as decrease in H2S production preincubated for 3 mins in presence of homocysteine and lead nitrate followed by cysteine addition
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1
InChIKey: SQGLUEWZRKIEGS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)cc1
InChIKey: YYRRZFCGMQUACY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)nc1
InChIKey: NSSDNGCVMTYQEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.9, ALogP 4.5, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)c1
InChIKey: PPRCLJWREXFILH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 438.48, ALogP 3.85, HBA 7, HBD 1, PSA 103.91, QED 0.54
Compound (SMILES): CCC(CC)(CC)NC1=NCCNC(c2ccc(F)cc2F)=C1
InChIKey: IAAGTZGGIXMUPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 321.42, ALogP 3.87, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: HMNYAPVDRLKBJH-STQMWFEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Compound was evaluated for inhibition of Saccharomyces cerevisiae glyoxalase-I, activity i determined with 0.5 mM substrate
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 476.35, ALogP 0.56, HBA 6, HBD 5, PSA 158.82, QED 0.29
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)c1
InChIKey: QEQCZUPXQNXGFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.48, ALogP 4.15, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cnc(CC2(C(=O)O)CCCO2)cn1
InChIKey: MAONNETYMMEJLZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 1, PSA 107.57, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ncc(CC2(C(=O)O)CCCO2)cn1
InChIKey: KGTUYJFJDIORDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 1, PSA 107.57, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): CC(C)(C)NC1=NCCNC(c2ccc(F)cc2)=C1
InChIKey: LJGKTXZEJHDRQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 261.34, ALogP 2.56, HBA 3, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled GW-2331 from human PPAR alpha by SPA assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]c(=O)c(-c3cc4cc(CN5CCC(CN)CC5)ccc4[nH]3)cc2c1
InChIKey: NWQVZCBTPOUGFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.51, ALogP 3.72, HBA 4, HBD 3, PSA 101.7, QED 0.48
Compound (SMILES): NCC1CCN(Cc2ccc3[nH]c(-c4cc5cc(C(N)=O)ccc5[nH]c4=O)cc3c2)CC1
InChIKey: NLNRSUOKZKHOFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 429.52, ALogP 2.95, HBA 4, HBD 4, PSA 121, QED 0.39
Compound (SMILES): N#Cc1ccc2[nH]c(=O)c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)cc2c1
InChIKey: MWAPYBBXQBEQIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 382.47, ALogP 4.53, HBA 3, HBD 2, PSA 75.68, QED 0.55
Compound (SMILES): O=c1[nH]c2ccc(Br)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: LZHCRWLAJUPZKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 436.35, ALogP 5.42, HBA 2, HBD 2, PSA 51.89, QED 0.45
Compound (SMILES): NC(=O)c1ccc2[nH]c(=O)c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)cc2c1
InChIKey: ZXNNOKYYNWCZSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 400.48, ALogP 3.76, HBA 3, HBD 3, PSA 94.98, QED 0.49