lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC(=O)c1ccc2c(c1)OCCO2
InChIKey: LMDXEMFSAHAGGP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.22, ALogP 1.51, HBA 4, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): O=C(O)Cc1cccn1-c1ccc2c(c1)OCCO2
InChIKey: IBIFILNFQVGVIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood after 15 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 259.26, ALogP 1.88, HBA 4, HBD 1, PSA 60.69, QED 0.91
Compound (SMILES): O=C(O)Cc1cccn1-c1ccccc1F
InChIKey: XOJPIEDVJHMQEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood after 15 mins
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.21, ALogP 2.24, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(O)Cc1ccn(-c2ccccc2F)c1
InChIKey: FBDSYHLMZKXXBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood after 15 mins
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 219.21, ALogP 2.24, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(/C=C(/c1ccccc1)n1cnc2ncccc21)O[C@@H]1C[C@](OC[C@@H]2C[C@@H]2c2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: MYXPHMOLFCUDIL-MLFVSVOESA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of G6PT1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.06, ALogP 4.05, HBA 9, HBD 3, PSA 144, QED 0.19
Compound (SMILES): Cc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIKey: QWVYYRIOJUYPDZ-GJYPPUQNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 296.37, ALogP 4.42, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CCOCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIKey: PFCYQMFWFCEFGN-HBFSDRIKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 0.745 nM (pChEMBL 9.130000114440918)
Descriptors: MW 340.42, ALogP 4.65, HBA 4, HBD 2, PSA 58.92, QED 0.85
Compound (SMILES): OCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIKey: KJBZSRKWLOOUML-RYRKJORJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 312.37, ALogP 3.61, HBA 4, HBD 3, PSA 69.92, QED 0.79
Compound (SMILES): CCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: FQXQUYQQAFAGFN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 433.64, ALogP 6.56, HBA 2, HBD 1, PSA 39.34, QED 0.31
Compound (SMILES): NCCN(Cc1ccc2ccccc2c1)C(=O)c1c[nH]c2ccccc12
InChIKey: NOTXYWDYLWWZMC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 343.43, ALogP 3.92, HBA 2, HBD 2, PSA 62.12, QED 0.58
Compound (SMILES): CC(C)C[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: AEZCRBIFPKXUGD-BJKOFHAPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from MC3R receptor in HEK293 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 552.52, ALogP 3.9, HBA 5, HBD 3, PSA 104.69, QED 0.41
Compound (SMILES): CCCCCC/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: QROXNPLBULDOSL-QGRTWZNFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 428.53, ALogP 2.73, HBA 4, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): NCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: PYDXVLHZFREGOX-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 357.46, ALogP 3.85, HBA 2, HBD 2, PSA 62.12, QED 0.55
Compound (SMILES): NCCN(CCCc1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: DIESRRMGUFIAAC-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.48, ALogP 3.52, HBA 2, HBD 2, PSA 62.12, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NO
InChIKey: RTWRPNRMLWESPM-VLBBBODESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.52, ALogP 2.4, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): CC(c1ccc2ccccc2c1)N(CCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: LATGPIQQXVEMKX-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.48, ALogP 4.41, HBA 2, HBD 2, PSA 62.12, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCNCC2=O)CC1
InChIKey: KZZQDCIGVAXNMN-AZGAKELHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor in HEK293 cells assessed as inhibition of alpha-MSH stimulated cAMP production
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 614.54, ALogP 4.75, HBA 5, HBD 2, PSA 81.91, QED 0.45
Compound (SMILES): NCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: VIJGOYWNLMNJOF-RMKNXTFCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 347.46, ALogP 3.6, HBA 2, HBD 2, PSA 62.12, QED 0.65
Compound (SMILES): NCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: CCKWXYYVMDONEI-HKWRFOASSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 395.93, ALogP 4.56, HBA 2, HBD 2, PSA 62.12, QED 0.56
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)N2CCCC2=O)CC1
InChIKey: GWQJQMUYAJRYAV-AZGAKELHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor in HEK293 cells assessed as inhibition of alpha-MSH stimulated cAMP production
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 565.08, ALogP 5.29, HBA 4, HBD 1, PSA 69.88, QED 0.47
Compound (SMILES): C/C=C/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: BBUFBPSZYHVWGA-RSKCKNFOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 384.44, ALogP 1.34, HBA 4, HBD 5, PSA 123.32, QED 0.2
Compound (SMILES): NCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: ZNTIGUOTNBDEAV-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.46, ALogP 3.06, HBA 2, HBD 2, PSA 62.12, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C=C/c1ccccc1)CC(=O)NO
InChIKey: FNYMWMSAYUTPPB-IJULCPIYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.51, ALogP 2.48, HBA 4, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): NCCN(C(=O)Cc1ccc2ccccc2c1)C1CCc2ccccc2C1
InChIKey: GBFLTEAYWYYHAE-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 358.49, ALogP 3.73, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): NCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: RHLWUIRLAJFVEJ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 335.45, ALogP 3.48, HBA 2, HBD 2, PSA 62.12, QED 0.66
Compound (SMILES): NCCN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC2(CCCCC2)CC1
InChIKey: YSKFVWASYZAQHI-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 395.59, ALogP 5.17, HBA 2, HBD 2, PSA 62.12, QED 0.68
Compound (SMILES): NCCN(C(=O)COc1ccc2ccccc2c1)C1CCC2(CCCCC2)CC1
InChIKey: XZBPEHLEYCPQBU-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.56, ALogP 4.9, HBA 3, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): NCCN(C(=O)[C@H](N)Cc1ccc(Cl)cc1)C1CCC2(CCCCC2)CC1
InChIKey: STZRVBRXMQXMKW-HXUWFJFHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.99, ALogP 3.89, HBA 3, HBD 2, PSA 72.35, QED 0.77
Compound (SMILES): NCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: RAQXMBNKKROFAA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.48, ALogP 4.24, HBA 2, HBD 2, PSA 62.12, QED 0.51
Compound (SMILES): NCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: LQDJBNNKRUQRLA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 399.54, ALogP 5.02, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): NCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1ccc2ccccc2c1
InChIKey: PMRPWVAMGOBPMS-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.51, ALogP 4.91, HBA 2, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): CC(c1csc2ccccc12)N(CCCN)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: NGPSXTZXSLHUJZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 419.59, ALogP 5.64, HBA 3, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): NCCCN(CCc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: QYQXVPDXWQLZKQ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 363.51, ALogP 3.91, HBA 2, HBD 2, PSA 62.12, QED 0.57
Compound (SMILES): NCCCN(CCCc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: MNUZBKQSCOXRRF-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.48, ALogP 3.52, HBA 2, HBD 2, PSA 62.12, QED 0.62
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VXCVVXJIGNFSBV-UXBLZVDNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 333.43, ALogP 3.67, HBA 2, HBD 2, PSA 62.12, QED 0.69
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Cl)c1
InChIKey: SQDDKKYHCKRAHR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 389.23, ALogP 5.79, HBA 3, HBD 2, PSA 66.76, QED 0.58
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C(F)(F)F)c3)c2)c(Cl)c1
InChIKey: OMBBTXTWYKXWOJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.23, ALogP 6.8, HBA 3, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: BULJTYRRPRXFMJ-UXBLZVDNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 347.46, ALogP 3.6, HBA 2, HBD 2, PSA 62.12, QED 0.65
Compound (SMILES): CC(C)c1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIKey: JDRBJNQCUWNMPX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.32, ALogP 6.91, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: ZZCOEWWKVXCNQQ-UXBLZVDNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 361.49, ALogP 3.99, HBA 2, HBD 2, PSA 62.12, QED 0.61
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(-c4ccccc4)c3)c2)c(Cl)c1
InChIKey: AQOFZDMQOFEIFY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.33, ALogP 7.45, HBA 3, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): COc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIKey: GHFDFTOECTVGNW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.26, ALogP 5.79, HBA 4, HBD 2, PSA 75.99, QED 0.53
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1
InChIKey: LLOQXWVSGHOFBE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 455.24, ALogP 6.39, HBA 4, HBD 2, PSA 75.99, QED 0.43
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(OC(F)(F)F)c3)c2)c(Cl)c1
InChIKey: URFQJEGLROMZOX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 473.23, ALogP 6.68, HBA 4, HBD 2, PSA 75.99, QED 0.42
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3O)c2)c(Cl)c1
InChIKey: SUVVBULKISMRAD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.23, ALogP 5.49, HBA 4, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(O)c3)c2)c(Cl)c1
InChIKey: JZWJJUYPJLFLBM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 405.23, ALogP 5.49, HBA 4, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(O)cc3)c2)c(Cl)c1
InChIKey: DBSWHCJBBYJIJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 405.23, ALogP 5.49, HBA 4, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: KEGYADXLNNGMEW-UXBLZVDNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 361.44, ALogP 3.24, HBA 3, HBD 2, PSA 79.19, QED 0.48
Compound (SMILES): NCCCN(C/C=C/c1ccccc1)C(=O)Cc1ccc2ccccc2c1
InChIKey: SSWQLAMCYLIZNN-UXBLZVDNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 358.49, ALogP 4.27, HBA 2, HBD 1, PSA 46.33, QED 0.65
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccn3)c2)c(Cl)c1
InChIKey: LZXPUGQXWRWMGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 390.22, ALogP 5.18, HBA 4, HBD 2, PSA 79.65, QED 0.63
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cccnc3)c2)c(Cl)c1
InChIKey: BQVSQVFXKGWCRD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 390.22, ALogP 5.18, HBA 4, HBD 2, PSA 79.65, QED 0.63
Compound (SMILES): NCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: JPIMYVSNIMULBP-PGMHBOJBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 409.96, ALogP 4.95, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccncc3)c2)c(Cl)c1
InChIKey: PUUWWSIUTRYHMF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 390.22, ALogP 5.18, HBA 4, HBD 2, PSA 79.65, QED 0.63
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cncnc3)c2)c(Cl)c1
InChIKey: CMUXOLOARGWVNN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.21, ALogP 4.58, HBA 5, HBD 2, PSA 92.54, QED 0.66
Compound (SMILES): NCCCN(C/C(Cl)=C/c1ccccc1)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: BSOAWEMWSFGNBX-LGMDPLHJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 395.89, ALogP 3.81, HBA 3, HBD 2, PSA 79.19, QED 0.45
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)c1c[nH]c2ccccc12
InChIKey: QVLIDYOBDQJVFW-SAPNQHFASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 347.46, ALogP 4.06, HBA 2, HBD 2, PSA 62.12, QED 0.68
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3nccs3)c2)c(Cl)c1
InChIKey: AGCPOGPDHHGRRI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.25, ALogP 5.24, HBA 5, HBD 2, PSA 79.65, QED 0.62
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: SWWHYIQXIIFCGV-NBVRZTHBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 361.49, ALogP 3.99, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3)c2)c(Br)c1
InChIKey: NHYQPCDQZSMCBN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.14, ALogP 6.13, HBA 4, HBD 2, PSA 75.99, QED 0.43
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3C(F)(F)F)c2)c(Br)c1
InChIKey: YFRJTYUEWKCLLN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 562.13, ALogP 7.15, HBA 4, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(C(F)(F)F)c3)c2)c(Br)c1
InChIKey: FTJYULJJGUFKCD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 562.13, ALogP 7.15, HBA 4, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(-c4ccccc4)c3)c2)c(Br)c1
InChIKey: HZKLLZGFRIQXJL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 570.23, ALogP 7.8, HBA 4, HBD 2, PSA 75.99, QED 0.24
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3O)c2)c(Br)c1
InChIKey: KWNQSGCQCKJFJQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 510.13, ALogP 5.83, HBA 5, HBD 3, PSA 96.22, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(O)c3)c2)c(Br)c1
InChIKey: WCRWBJJFDPTIQX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 510.13, ALogP 5.83, HBA 5, HBD 3, PSA 96.22, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccc(O)cc3)c2)c(Br)c1
InChIKey: DFUILVXTAGCSOH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.13, ALogP 5.83, HBA 5, HBD 3, PSA 96.22, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)Nc3ccccc3)c2)c(Br)c1
InChIKey: QEDNCYVOSFGOAX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 521.16, ALogP 5.59, HBA 4, HBD 3, PSA 95.86, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Br)c1
InChIKey: UMGUSXFHBSNVGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 549.22, ALogP 5.31, HBA 4, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: YCZXQRUWNWMHNK-SAPNQHFASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 375.47, ALogP 3.63, HBA 3, HBD 2, PSA 79.19, QED 0.47
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCCc3ccccc3)c2)c(Br)c1
InChIKey: XYJAEXLTNMFZDJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 563.24, ALogP 5.7, HBA 4, HBD 3, PSA 95.86, QED 0.29
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCN)C(=O)CCCc1cccs1
InChIKey: DCWQOJZKBZYRFV-FBMGVBCBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 356.54, ALogP 4.35, HBA 3, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCCCc3ccccc3)c2)c(Br)c1
InChIKey: IIYKWHVHNIUBER-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 577.27, ALogP 6.09, HBA 4, HBD 3, PSA 95.86, QED 0.25
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCC(c3ccccc3)c3ccccc3)c2)c(Br)c1
InChIKey: UWAZLYYKYTVFML-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 625.31, ALogP 6.9, HBA 4, HBD 3, PSA 95.86, QED 0.19
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)O)cc3Br)ccc2O)cc1
InChIKey: DIKMHXCTJKLLMY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 579.24, ALogP 5.32, HBA 5, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): COc1cccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)O)cc3Br)ccc2O)c1
InChIKey: DXUUCDHPAFKXTK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 579.24, ALogP 5.32, HBA 5, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): COc1ccccc1CCNC(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
InChIKey: LZJNSIDSVOXSRG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 579.24, ALogP 5.32, HBA 5, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccn3)c2)c(Br)c1
InChIKey: JMXQHRLBXHQQOA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 550.2, ALogP 4.7, HBA 5, HBD 3, PSA 108.75, QED 0.38
Compound (SMILES): NCCCN(C(=O)c1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: CBRMUBMTRMALEN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 347.46, ALogP 3.52, HBA 2, HBD 2, PSA 62.12, QED 0.74
Compound (SMILES): NCCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: UCCNNHFPGHICIT-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 361.49, ALogP 3.45, HBA 2, HBD 2, PSA 62.12, QED 0.71
Compound (SMILES): NCCCN(C(=O)CCc1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: WUBBWETZYFTYAM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.52, ALogP 3.84, HBA 2, HBD 2, PSA 62.12, QED 0.66
Compound (SMILES): NCCCN(C(=O)/C=C/c1c[nH]c2ccccc12)C1CCc2ccccc2C1
InChIKey: HYJZEWJCAKFIFB-ACCUITESSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 373.5, ALogP 3.92, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): NCCCN(C(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1)C1CCc2ccccc2C1
InChIKey: JBVJNUGJCAEAFO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 453.59, ALogP 5.1, HBA 3, HBD 2, PSA 71.35, QED 0.39
Compound (SMILES): NCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: IUWRNNUKAGANST-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.48, ALogP 3.87, HBA 2, HBD 2, PSA 62.12, QED 0.62
Compound (SMILES): NCCCCN(Cc1ccc2ccccc2c1)C(=O)c1c[nH]c2ccccc12
InChIKey: QIAAQAQLOYJRTQ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 371.48, ALogP 4.7, HBA 2, HBD 2, PSA 62.12, QED 0.46
Compound (SMILES): NCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: FTUYVKJNBBOQJR-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 385.51, ALogP 4.63, HBA 2, HBD 2, PSA 62.12, QED 0.43
Compound (SMILES): CCC(c1ccccc1)N(CCCCN)C(=O)CCc1c[nH]c2ccccc12
InChIKey: NXWKTCFEKAVPRU-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 377.53, ALogP 4.82, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(CCCCN)C13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ARYXHCOOGIRDOL-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 562.15, ALogP 6.38, HBA 5, HBD 1, PSA 77.56, QED 0.31
Compound (SMILES): NCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: VJKUKLYBJRRMDZ-DHZHZOJOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 375.52, ALogP 4.38, HBA 2, HBD 2, PSA 62.12, QED 0.52
Compound (SMILES): NCCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: DFLHMQJGWDDBDL-XLNRJJMWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 423.99, ALogP 5.34, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(CCCCN)C/C(C)=C/c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BXQPDOCYIGQSTK-FCDQGJHFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 558.12, ALogP 6.51, HBA 5, HBD 1, PSA 77.56, QED 0.21
Compound (SMILES): NCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: OARLPCQODXNUGS-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 363.5, ALogP 4.26, HBA 2, HBD 2, PSA 62.12, QED 0.53
Compound (SMILES): NCCCCN(Cc1ccccc1)C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: RCUXGSSOHNIFNM-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.63, ALogP 5.55, HBA 3, HBD 3, PSA 82.35, QED 0.24
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: LXBNLRZUYSTVJJ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.54, ALogP 5.02, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: CGIXVWNBAIUFQT-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 413.57, ALogP 5.41, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: PMPJGCVOUHYLHU-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.59, ALogP 5.8, HBA 2, HBD 2, PSA 62.12, QED 0.3
Compound (SMILES): NCCCCCN(CCCc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: BFBYTEMHUBFYBD-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 377.53, ALogP 4.3, HBA 2, HBD 2, PSA 62.12, QED 0.49
Compound (SMILES): NCCCCCN(CCCc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: CFZBOPYQAMXMKM-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 405.59, ALogP 5.08, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NCCCCCN(C(=O)CCCc1c[nH]c2ccccc12)C1C2CC3CC(C2)CC1C3
InChIKey: VYKIIUJWGNENOH-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.63, ALogP 5.27, HBA 2, HBD 2, PSA 62.12, QED 0.51
Compound (SMILES): NCCCCCN(CCc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: XBRBESJFXQCZSS-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 413.57, ALogP 5.06, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): CC(c1ccc(C(F)(F)F)cc1)N(CCCCCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: QSFONRPIBFZHKU-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 431.5, ALogP 5.45, HBA 2, HBD 2, PSA 62.12, QED 0.44
Compound (SMILES): NCCCCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCCCCC1
InChIKey: OMIMGLYUGYGXAB-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.53, ALogP 4.39, HBA 2, HBD 2, PSA 62.12, QED 0.54
Compound (SMILES): NCCCCCN(Cc1ccc2c(c1)OCO2)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: KCBYGHZJZXZHQZ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 421.54, ALogP 4.38, HBA 4, HBD 2, PSA 80.58, QED 0.45
Compound (SMILES): NCCCCCN(/C=C/Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: ZKCYNFUBCHKAQP-ZVBGSRNCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.63, ALogP 6.36, HBA 2, HBD 2, PSA 62.12, QED 0.25
Compound (SMILES): NCCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: XJNYXQJHWLBLTG-FMIVXFBMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 389.54, ALogP 4.77, HBA 2, HBD 2, PSA 62.12, QED 0.46
Compound (SMILES): NCCCCCN(C/C=C\c1ccccc1)C(=O)CCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: JNTKKFNAZFFUOB-XFXZXTDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 495.67, ALogP 6.07, HBA 3, HBD 3, PSA 82.35, QED 0.2
Compound (SMILES): NCCCCCN(C/C=C\c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: VBCZGNUFSTWKJO-RAXLEYEMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 403.57, ALogP 5.16, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): NCCCCCN(C/C(Cl)=C\c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: ZBYKLSYIJVULOQ-PTGBLXJZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 438.02, ALogP 5.73, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): NCCCCCN(C/C(Cl)=C\c1ccccc1)C(=O)/C=C/c1c[nH]c2ccccc12
InChIKey: MQQRWOBGOLHEJR-LWEGYUNWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 421.97, ALogP 5.42, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): C/C(=C/c1ccccc1)CN(CCCCCN)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: FKQWUEMIQYIXGE-QOCHGBHMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 417.6, ALogP 5.55, HBA 2, HBD 2, PSA 62.12, QED 0.38
Compound (SMILES): C/C(=C/c1ccccc1)CN(CCCCCN)C(=O)/C=C/c1c[nH]c2ccccc12
InChIKey: QXCVARRAVFHMKR-PTAMMSPXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 401.55, ALogP 5.24, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(CN(CCCCCN)C(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: WYTGBBCSABEMGY-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 448.66, ALogP 5.49, HBA 3, HBD 2, PSA 65.36, QED 0.32
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIKey: LZDGUDVPKCSOIH-XMMPIXPASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 389.54, ALogP 3.87, HBA 3, HBD 2, PSA 72.35, QED 0.52
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)Cc1ccc2ccccc2c1
InChIKey: LZDGUDVPKCSOIH-DEOSSOPVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 389.54, ALogP 3.87, HBA 3, HBD 2, PSA 72.35, QED 0.52
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIKey: WMJPRTJLAZKIRV-HXUWFJFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 384.48, ALogP 2.62, HBA 5, HBD 2, PSA 115.49, QED 0.35
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1
InChIKey: FCYDDJQPANALIH-AREMUKBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 415.58, ALogP 4.38, HBA 3, HBD 2, PSA 72.35, QED 0.46
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: KRZFZZQJEBYSLN-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.53, ALogP 4.65, HBA 2, HBD 2, PSA 62.12, QED 0.48
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: HLBUOSFAIUBECA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 483.66, ALogP 5.94, HBA 3, HBD 3, PSA 82.35, QED 0.21
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: HEJCBRXAJKBBLU-OAQYLSRUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 378.52, ALogP 3.2, HBA 3, HBD 3, PSA 88.14, QED 0.47
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: HEJCBRXAJKBBLU-NRFANRHFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 378.52, ALogP 3.2, HBA 3, HBD 3, PSA 88.14, QED 0.47
Compound (SMILES): NCCCCCN(C(=O)COc1ccc2ccccc2c1)C1CCC2(CC=CCC2)CC1
InChIKey: INNLZENSZBQEAB-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 434.62, ALogP 5.85, HBA 3, HBD 1, PSA 55.56, QED 0.4
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OC2CCNCC2)ccc1Cl
InChIKey: OEBYBEDUCVHKBU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.97, ALogP 4.42, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(O[C@@H]2CCCNC2)ccc1Cl
InChIKey: VXFCQJMLQVJIKZ-YLSHDAJPSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 402.97, ALogP 4.42, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(O[C@H]2CCCNC2)ccc1Cl
InChIKey: VXFCQJMLQVJIKZ-UVLALUNPSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.97, ALogP 4.42, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(NC2CCCNC2)ccc1Cl
InChIKey: JUYSWACHEITKQL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 401.98, ALogP 4.45, HBA 3, HBD 3, PSA 53.16, QED 0.68