lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCN(C2CCCC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SSQJHXZOEJZLAK-IZNNDHRXSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 730.87, ALogP 5.55, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: NIKRNNCEAFBTLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.26, ALogP 4.28, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: RXUWFOLMJIDNMT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.37, ALogP 3.95, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: BACKPKKWDGBCRT-PVHODMMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.69, ALogP 1.3, HBA 5, HBD 4, PSA 160.14, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: FJSKRKLUQFIKJP-HWFRFQLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 736.88, ALogP 0.79, HBA 7, HBD 6, PSA 221, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KYOVLZCJSUXUJI-NBRFXYHLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 762.91, ALogP 1.77, HBA 7, HBD 6, PSA 212.55, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KOWZSZLHPBJHEB-HWFRFQLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 754.87, ALogP 0.93, HBA 7, HBD 6, PSA 221, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: CBZNNNCTDMTAGU-NBRFXYHLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 780.9, ALogP 1.91, HBA 7, HBD 6, PSA 212.55, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)N2CCNCC2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: BZEWEHPSOMSRJV-RWSKJCERSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 644.8, ALogP 1.25, HBA 6, HBD 4, PSA 149.39, QED 0.13
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccccc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KFZNXVCUWNNJMQ-PVHODMMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 557.7, ALogP 1.16, HBA 5, HBD 4, PSA 160.14, QED 0.16
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: YXQQNSYZOQHKHD-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.32, ALogP 3.56, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: ILHLGCBMPLPUEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.57, ALogP 5.96, HBA 5, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: WXCQOBJBCVSXBR-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.91, ALogP 6.53, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CCc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CIPGEDLLCCHFDI-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.98, ALogP 6.95, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccccc1
InChIKey: GXWODOLKOXXRLR-DSITVLBTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 22562 nM (pChEMBL 4.650000095367432)
Descriptors: MW 531.66, ALogP 0.72, HBA 5, HBD 6, PSA 177.72, QED 0.11
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: KLUZHUBQPREOSA-DSITVLBTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 549.65, ALogP 0.86, HBA 5, HBD 6, PSA 177.72, QED 0.1
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIKey: JMHQUQCLIVNTHT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.37, ALogP 3.76, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ZKWQIRHRFKLAAQ-DWCFPWJKSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 592.78, ALogP 4.51, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CCc1ccc(OC(CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: KEUWMDZMXVQKJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.6, ALogP 6.43, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(NCC4CCCCC4)n3)c2c1
InChIKey: KEBXAEFZLCNLJJ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.4, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WBBOTIMHGGUERU-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 431.49, ALogP 2.57, HBA 7, HBD 1, PSA 111.91, QED 0.73
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: ZRHYLFBORVIBEU-RACKDBBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 745.86, ALogP 0.23, HBA 7, HBD 6, PSA 235.41, QED 0.06
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: AFAZXESEAHMGAC-BMSWWXRLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 712.12, ALogP 5.44, HBA 5, HBD 3, PSA 101.98, QED 0.26
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CNPFYHSXAKKLOF-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 662.75, ALogP 3.9, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AIZMFPJJDXEQKC-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 676.78, ALogP 4.29, HBA 5, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DKABYCZEFMBXSO-BMSWWXRLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 662.75, ALogP 3.9, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2Cc3ccccc3CN2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: AIVKUJJDLDHLNN-HMVKWVIFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 734.88, ALogP 2.17, HBA 6, HBD 5, PSA 175.25, QED 0.08
Compound (SMILES): CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HFDUOBCTKDZEPL-GEJGOZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.52, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BLTMVAIOAAGYAR-CEFSSPBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 390.43, ALogP 2.43, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: IPLIEWKYFXHNMH-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 608.78, ALogP 3.48, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: YZQBDVJPOXNSJR-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 617.73, ALogP 1.48, HBA 5, HBD 4, PSA 163.22, QED 0.14
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1
InChIKey: DGUSFVFTIHATAT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF kinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.6, ALogP 6.39, HBA 6, HBD 2, PSA 79.38, QED 0.29
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: KFVGSPFDTINYRJ-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 622.81, ALogP 3.87, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: NKECRNQFOBAVDC-SVSXPMSYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 608.78, ALogP 3.48, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: BHAUVKSALKMKRU-SLGZMBILSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 712.12, ALogP 5.44, HBA 5, HBD 3, PSA 101.98, QED 0.26
Compound (SMILES): O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KXGAHULLQRZYOM-SXLOSVNLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 726.14, ALogP 5.83, HBA 5, HBD 3, PSA 101.98, QED 0.23
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
InChIKey: QRUJOOQWHBDHME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.59, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Oc2ccccc2)c1
InChIKey: VWGFBGMULZAECR-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.56, ALogP 6.6, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNC(=N)N)C1=O
InChIKey: XAHOMYQYMFNUJP-ZNZIZOMTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 561.66, ALogP 1.12, HBA 5, HBD 5, PSA 157.64, QED 0.18
Compound (SMILES): CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIKey: UNAANXDKBXWMLN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.86, ALogP 4.74, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: ZARBOTMPCCXOHE-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.95, ALogP 6.69, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(OC(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CQHWVRVOKKOIJC-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.5, ALogP 6.94, HBA 5, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)CCc2ccc(F)cc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: SJRCSWXLNHDZIX-SVBPBHIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4R
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 560.67, ALogP 2.36, HBA 4, HBD 3, PSA 134.12, QED 0.19
Compound (SMILES): Cl.OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: PZGVJCJRMKIVLJ-DEVUXVJFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of non-phosphorylated form of rabbit muscle glycogen phosphorylase in presence of glycogen and 45 mM phosphate
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: IDHGAQOVWWBGFK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 489.61, ALogP 2.92, HBA 8, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccc2ccccc12)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: VXFFMDVLGNSKLD-TYTGLEOTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine F10a
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 758.79, ALogP 4.33, HBA 9, HBD 7, PSA 222.03, QED 0.04
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1
InChIKey: KFIBNFOTZUEVCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.64, ALogP 1.64, HBA 9, HBD 1, PSA 129.15, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: MUGOBVVTADQYDA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1
InChIKey: UJRBNGYJDIGSOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.65, ALogP 3.3, HBA 8, HBD 0, PSA 100.05, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1S)NCNS2(=O)=O
InChIKey: GODDFNDSOAANHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 295.37, ALogP -0.72, HBA 6, HBD 4, PSA 118.36, QED 0.51
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN(Cc3cncn3C)c3ccc(C#N)cc3)Cc3ccccc3)cccc12
InChIKey: PLJBZEPECJYWNJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 578.74, ALogP 5.41, HBA 7, HBD 0, PSA 85.47, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: QLYDPNJBQLKSJW-NJIWFKEJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine F10a
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 738.76, ALogP 3.18, HBA 10, HBD 7, PSA 231.26, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SCFDAWOKUNONKP-XJACLPGGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine F10a
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 787.63, ALogP 3.93, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: UTVABCSMEKUFLJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.44, ALogP 5.92, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: DVRSTRMZTAPMKO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.57, ALogP 5.62, HBA 6, HBD 2, PSA 79.38, QED 0.32
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)CC(C)C)c1
InChIKey: RZLPZBLBQNNVLZ-YKSBVNFPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at MC4R assessed as inhibition of alpha MSH-stimulated cAMP production in HEK293 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 442.05, ALogP 5.22, HBA 3, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1
InChIKey: UTULHUYCFSMXCU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): COc1cc(Br)c(OC)c2c1[C@H](CN)C2
InChIKey: MPBCKKVERDTCEL-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of 2-arachidonylglycerol production
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): COc1cc(Br)c(OC)c2c1[C@@H](CN)C2
InChIKey: MPBCKKVERDTCEL-ZCFIWIBFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of 2-arachidonylglycerol production
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1
InChIKey: HYEXCVYTGASYJN-BIUOCNEMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of mouse uPA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 816.81, ALogP 4.04, HBA 11, HBD 9, PSA 272.39, QED 0.04
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: YEIASMOUYNOXGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.41, ALogP 5.46, HBA 4, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C#N)cc1
InChIKey: OHMYEZKFMQAYKQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.61, ALogP 4.19, HBA 6, HBD 0, PSA 82.23, QED 0.34
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: MWULMTACIBZPGN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 482.01, ALogP 5.25, HBA 7, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO
InChIKey: XDUXBBDRILEIEZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 310.35, ALogP 3.22, HBA 4, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: IJCDWDJDJPZXSX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 543.49, ALogP 3.81, HBA 7, HBD 0, PSA 76.26, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: BXSDRFZOPSIGSI-XPKRSZDKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 722.76, ALogP 3.31, HBA 9, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: YHWHZGNJXZQUQM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-LRGONLHBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]MLA binding to alpha-7 nAChR in rat brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: LIOLGHUQUQDMDF-AVRDEDQJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.61, ALogP 2.53, HBA 7, HBD 3, PSA 126.07, QED 0.38
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BDTNDASRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]MLA binding to alpha-7 nAChR in rat brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BHIFYINESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]MLA binding to alpha-7 nAChR in rat brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN(C)c1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIKey: VSRQARFUSCWMHO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.25, ALogP 3.41, HBA 5, HBD 2, PSA 87.07, QED 0.77
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: SYJXFKPQNSDJLI-HKEUSBCWSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.36, ALogP -5.12, HBA 10, HBD 8, PSA 203.46, QED 0.25
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccccc2)c1Br
InChIKey: MVDWLRCTJUXCCB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.18, ALogP 3.34, HBA 4, HBD 2, PSA 83.83, QED 0.86
Compound (SMILES): CCC1(O)CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C
InChIKey: TUNMGCULOKMBNJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition and measured after 6 mins
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 347.5, ALogP 3.81, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CILDPQKNQAUATK-NIWPVQCVSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human recombinant PTPalpha
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 584.84, ALogP 8.29, HBA 4, HBD 2, PSA 100.9, QED 0.25
Compound (SMILES): c1ccc2c(NCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: XCTLFKXGBMSLLN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Competitive inhibition of Trypanosoma cruzi trypanothione reductase using varying levels of trypanothione disulfide as substrate by Lineweaver--burk plot analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 520.77, ALogP 8.8, HBA 4, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QGWNDRXFNXRZMB-UUOKFMHZSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Binding affinity to Rab7 GTPase L129F mutant (unknown origin) assessed as equilibrium dissociation constant
Measurement: Kd = 109.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.2, ALogP -2.45, HBA 12, HBD 7, PSA 252.57, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FYEXOHKTNZXZQH-KKEISOQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 732.97, ALogP 5.8, HBA 7, HBD 3, PSA 125.2, QED 0.18
Compound (SMILES): COc1cccc(OC)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: ADLYXAHODXNVQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 506.01, ALogP 4.48, HBA 7, HBD 1, PSA 69.64, QED 0.56
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: DDNAXKKEJCCHMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 480.4, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc4ccccc34)c3ccccc32)CC1
InChIKey: VTTMDSGFQMHASZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at adrenergic alpha2A receptor
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 496.01, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.39
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
InChIKey: GOLORTLGFDVFDW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.39, ALogP 4.18, HBA 4, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): Clc1ccc(CNCC[C@@H]2C[C@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-TZMCWYRMSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in 293-EBNA cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): Clc1ccc(CNCC[C@H]2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-JSGCOSHPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in 293-EBNA cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): c1nc([C@H]2C[C@@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-KBPBESRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in 293-EBNA cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.39, ALogP 3.07, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-CHCCDMOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human delta opioid receptor expressed in CHO cells assessed as inhibition of SNC80-stimulated [35S]GTP-gamma-S binding
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-XAEFOYQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human delta opioid receptor expressed in CHO cells assessed as inhibition of SNC80-stimulated [35S]GTP-gamma-S binding
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(F)cccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: FFNDTETUPMNYNN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at adrenergic alpha2A receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.94, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(N)cccc3Cl)c3ccccc32)CC1
InChIKey: GPZGUIZYGOLWTO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at adrenergic alpha2A receptor
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 495.41, ALogP 4.7, HBA 6, HBD 2, PSA 77.2, QED 0.5
Compound (SMILES): Cc1cccc(C)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: IYRXIXGRSIJDNI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.01, ALogP 5.08, HBA 5, HBD 1, PSA 51.18, QED 0.56
Compound (SMILES): Cc1cccc(N)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: SINCAXCRAGCJEY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at adrenergic alpha2A receptor
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 475, ALogP 4.35, HBA 6, HBD 2, PSA 77.2, QED 0.54
Compound (SMILES): COc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O
InChIKey: IPDMWUNUULAXLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 282.25, ALogP 1.99, HBA 5, HBD 1, PSA 80.67, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-ASUQIVHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1
InChIKey: JQYDECSZBZCKFQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 259.3, ALogP 2.84, HBA 4, HBD 0, PSA 50.52, QED 0.63
Compound (SMILES): O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ccccc2)nc1
InChIKey: FQMMZAXRATYRCZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 assessed as inhibition of acid-induced calcium influx by FLIPR assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3
InChIKey: GPGSAESYFKTPBM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.41, ALogP 4.04, HBA 4, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCc1ccc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: AFQIAKAIRKBLKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 462.54, ALogP 5.57, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CDXOSGNAXOTFBO-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.5, ALogP 7.06, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(C(F)(F)F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: HIOGFQCBUGMDNX-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.92, ALogP 7.4, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: NIKRNNCEAFBTLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP450 2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.26, ALogP 4.28, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: RXUWFOLMJIDNMT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.37, ALogP 3.95, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: BACKPKKWDGBCRT-PVHODMMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.69, ALogP 1.3, HBA 5, HBD 4, PSA 160.14, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: FJSKRKLUQFIKJP-HWFRFQLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 736.88, ALogP 0.79, HBA 7, HBD 6, PSA 221, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KYOVLZCJSUXUJI-NBRFXYHLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 762.91, ALogP 1.77, HBA 7, HBD 6, PSA 212.55, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KOWZSZLHPBJHEB-HWFRFQLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 754.87, ALogP 0.93, HBA 7, HBD 6, PSA 221, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
InChIKey: CBZNNNCTDMTAGU-NBRFXYHLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 780.9, ALogP 1.91, HBA 7, HBD 6, PSA 212.55, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)N2CCNCC2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: BZEWEHPSOMSRJV-RWSKJCERSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 644.8, ALogP 1.25, HBA 6, HBD 4, PSA 149.39, QED 0.13
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccccc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: KFZNXVCUWNNJMQ-PVHODMMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 557.7, ALogP 1.16, HBA 5, HBD 4, PSA 160.14, QED 0.16
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: ILHLGCBMPLPUEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.57, ALogP 5.96, HBA 5, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): C[C@H](CCOc1ccc(CCC(=O)O)c(F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
InChIKey: WXCQOBJBCVSXBR-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.91, ALogP 6.53, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CCc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CIPGEDLLCCHFDI-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.98, ALogP 6.95, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccccc1
InChIKey: GXWODOLKOXXRLR-DSITVLBTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 4384 nM (pChEMBL 5.360000133514404)
Descriptors: MW 531.66, ALogP 0.72, HBA 5, HBD 6, PSA 177.72, QED 0.11
Compound (SMILES): CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: ONHBOWNRMGRYNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.57, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.33