lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(C(=O)C(F)(F)F)o1
InChIKey: NCAOGPVUVXZUCU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.14, ALogP 2.2, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: PMRZVQLLYIMFFK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 327.33, ALogP 3.47, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cn1c(-c2ccc(-c3ccccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QUFVKZHNAOJTOG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: MRTRRNXAPPQNFC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 512.46, ALogP 6.33, HBA 5, HBD 0, PSA 64.85, QED 0.31
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WIHGHYGCPZDKII-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 424.33, ALogP 5.44, HBA 5, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cn1c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WMIKNIOIIKGHNU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 512.46, ALogP 6.33, HBA 5, HBD 0, PSA 64.85, QED 0.31
Compound (SMILES): Cc1ccn(-c2ccc(Cl)c(F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: PPISEWGPTNCYKY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.81, ALogP 4.13, HBA 5, HBD 1, PSA 73.8, QED 0.57
Compound (SMILES): Cc1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1F
InChIKey: UCMYLPJAVAGSBP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): Cc1cc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)ccc1F
InChIKey: WOKGDWSLHLGJCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 360.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: YNVQXAFBFLYMLM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.41, ALogP 3.54, HBA 6, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: JZTVWMNQNFKFGJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.44, ALogP 3.52, HBA 7, HBD 1, PSA 100.1, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: IMFBGZCBLOPVCJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: RCCAMTUJQYPMED-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 334.16, ALogP 4.35, HBA 3, HBD 1, PSA 59.31, QED 0.71
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3cccc(Cl)c3)cc2c1
InChIKey: OOLBPPCJUQNAAW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIKey: KLSTVAQJRQHMEW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccccc3C)cc2c1
InChIKey: FCSXWWMASMRVEL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cc(C)ccc3oc2=O)c1
InChIKey: BYMDGQZMHMAQIC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: MFUWDBLYKLNULI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(C)ccc3oc2=O)c1
InChIKey: LQLUAXVECOARTB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.35, ALogP 3.97, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIKey: MLHUEVZLHPFKKC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 437.38, ALogP 4.34, HBA 7, HBD 0, PSA 74.43, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1
InChIKey: RLSBXOCXRAXJST-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.39, ALogP 2.45, HBA 6, HBD 2, PSA 92.41, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1F
InChIKey: JVXCIXCMMVMPGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.38, ALogP 2.59, HBA 6, HBD 2, PSA 92.41, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1Cl
InChIKey: AELVRPDBJHETKG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.83, ALogP 3.1, HBA 6, HBD 2, PSA 92.41, QED 0.56
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4cccs4)nn23)cc1
InChIKey: SNZHSOXSUDAZPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.37, ALogP 3.15, HBA 6, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1
InChIKey: JASGQPKQLWYLDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.52, ALogP 3.75, HBA 5, HBD 0, PSA 37.83, QED 0.61
Compound (SMILES): COc1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: UYVDBUCXEYXDRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.52, ALogP 3.75, HBA 5, HBD 0, PSA 37.83, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1
InChIKey: KITBABOYAHPNCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CC(=O)Nc1ccccc1CN1CCN(CCOc2cccc3nc(C)ccc23)CC1
InChIKey: AFWLIBPUJKVHTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccc(N)cc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: FPXGGQHHZZOHQY-GAPKJMMISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.89, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.6
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1cn(CCN3CCCCC3)nn1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: ANKBUMUPFQMGBF-SLWGAWGTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414, ALogP 4.15, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1cn(Cc3ccccc3)nn1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: UXQWVKZZHZNXRM-SLWGAWGTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 392.93, ALogP 4.71, HBA 4, HBD 0, PSA 33.95, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: KWIVOWDCZJOCGU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.33, ALogP 3.43, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: VLHNZHDVXTZZKS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.35, ALogP 3.8, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCc2ccccc21
InChIKey: FPQZFCVFBLEELM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.31, ALogP 3.7, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: RLNCISDDCDFAHS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.36, ALogP 3.71, HBA 5, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
InChIKey: AZTSYZUNKYTXOA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.4, ALogP 4.01, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): Cc1nccn1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: CACAJKPBVJNEFC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 438.36, ALogP 5.75, HBA 5, HBD 0, PSA 48.53, QED 0.41
Compound (SMILES): Cc1cn(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c(C)n1
InChIKey: FFXVVCQJRRSTNG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 452.39, ALogP 6.06, HBA 5, HBD 0, PSA 48.53, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c(C2CC2)n1
InChIKey: KFHSELJFIFOKEY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.43, ALogP 6.63, HBA 5, HBD 0, PSA 48.53, QED 0.32
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3C(F)(F)F)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: IUBGICNCLXPBGO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 492.33, ALogP 6.46, HBA 5, HBD 0, PSA 48.53, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccc(N3CCOCC3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: BTNNMUUCTVIEEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 413.48, ALogP 3.17, HBA 7, HBD 1, PSA 86.27, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(-n3cccn3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: XWAAKVKNHUQQFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 394.44, ALogP 3.52, HBA 7, HBD 1, PSA 91.62, QED 0.51
Compound (SMILES): Cc1ccn(-c2ccc(-c3ncco3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: IGFSMGCBFTXTJK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.42, ALogP 3.99, HBA 7, HBD 1, PSA 99.83, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: CKRQXBZZTZEABO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 457.52, ALogP 3.2, HBA 5, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)c1
InChIKey: OGDFRBNWXDWIQT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.21, ALogP 4.97, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
InChIKey: AOZYTCBDNDDZPR-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.64, ALogP 4.77, HBA 3, HBD 1, PSA 59.31, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
InChIKey: NIYAHNDDVVFHBG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.66, ALogP 5.08, HBA 3, HBD 1, PSA 59.31, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl
InChIKey: HCCRRLVJBLDSLL-BBWFWOEESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.97, ALogP 0.02, HBA 5, HBD 6, PSA 149.2, QED 0.11
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccsc4)nn23)cc1
InChIKey: LRCUPNMGFPJMTL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 308.37, ALogP 3.15, HBA 6, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): Cc1csc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)c1
InChIKey: QYFIQRSFZFEVOJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.39, ALogP 3.46, HBA 6, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)sn1
InChIKey: RJGVKCJCLAXBPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.38, ALogP 2.85, HBA 7, HBD 1, PSA 76.2, QED 0.63
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccco4)nn23)cc1
InChIKey: DBJXJFMUTHNNGW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 292.3, ALogP 2.68, HBA 6, HBD 1, PSA 76.45, QED 0.63
Compound (SMILES): CC(=O)N(C)c1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: RKCZDGJKAISPBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.57, ALogP 3.72, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: HPEPSFIQGVIHOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.55, ALogP 4.84, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C(=O)NO)s1)c1ccccc1
InChIKey: BOZZDVHKSLWIQS-SECBINFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 290.34, ALogP 2.36, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(=O)C(F)(F)C(F)(F)F)s2)cc1
InChIKey: XOEOCUIIYZMEPG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 393.33, ALogP 4.07, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): CSc1nccn1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: ACOGDAFKFRVNDY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 470.43, ALogP 6.17, HBA 6, HBD 0, PSA 48.53, QED 0.33
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3S(C)(=O)=O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: DZZBSMMXPNPOMM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 502.43, ALogP 4.85, HBA 7, HBD 0, PSA 82.67, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)cc1
InChIKey: KWTGDOCRFJEKDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: CTTCBVOJARTTMW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: ZHZAXFCAXCANQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.51, ALogP 2.32, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIKey: UBHYDQAARZKHEZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): CCC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: ODXJLJIAAZRHCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.58, ALogP 5.23, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NC(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: QCPJQUXIKFUXFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.61, ALogP 5.47, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CC(=O)N(C)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: MKRKMJIVMFGIAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.58, ALogP 4.86, HBA 4, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CCN(C(C)=O)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: KRKQYFXRMDVHOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 445.61, ALogP 5.25, HBA 4, HBD 0, PSA 45.67, QED 0.48
Compound (SMILES): O=C(c1ccc(C(=O)N2CCc3ccccc32)s1)C(F)F
InChIKey: WZGNPOPOCGTSMZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 307.32, ALogP 3.4, HBA 3, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)C(F)(F)F)s1
InChIKey: WIKJTMAEMSPOBF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 313.34, ALogP 4.13, HBA 3, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1ccc(COCc2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: MOFRXFLSGOVYKC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 330.33, ALogP 4.22, HBA 4, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c1
InChIKey: MGHNCLCNTFQOTJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): O=C(Nc1cccc2ccccc12)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: ISVXIBNOIJJZGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.48, ALogP 3.37, HBA 6, HBD 1, PSA 68.5, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: CFGJKAVEAIUNHS-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 420.51, ALogP 2.77, HBA 6, HBD 1, PSA 68.5, QED 0.7
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1Cc2ccccc2N(CCN2CCOCC2)C1=O
InChIKey: HJLBLBURTOHNHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.51, ALogP 4.15, HBA 4, HBD 1, PSA 65.12, QED 0.68
Compound (SMILES): CCN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCC1
InChIKey: RYMGUUFPMNAKMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCCC1
InChIKey: QTWYMQIZRRTWFB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCCC1
InChIKey: ISXTVMLLUKKPCR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1
InChIKey: ZCFQGAKEQPCWDE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1
InChIKey: CBSIZHJYORKATA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki = 13190 nM (pChEMBL 4.880000114440918)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1ccccc1OC(F)(F)F)CCN1CCCCC1
InChIKey: YUFDTETVOKSVLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5=O)c4)CC3)cccc2n1
InChIKey: CMGCUKSVHPVYFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.59, ALogP 5, HBA 4, HBD 0, PSA 45.67, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NC(=O)CN(C)C)c4)CC3)cccc2n1
InChIKey: KFSJURQYNCYVKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 460.62, ALogP 4.38, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: UGTWRNKTBHMJMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.6, ALogP 5.02, HBA 4, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human recombinant 5HT1B receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CO)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: AXRLHHFRSCCWLI-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 300.75, ALogP 3.57, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1csc(C(=O)C(F)(F)F)c1
InChIKey: UMWZEUPYBZJRSL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.38, ALogP 3.31, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc(C(=O)C(F)(F)F)cs1
InChIKey: WRODGKNMXQYIQO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 327.33, ALogP 3.77, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cnc(C(=O)C(F)(F)F)s1
InChIKey: DBRXECPLYPTYJF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.31, ALogP 3.16, HBA 4, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): O=C(NCC1CCCCC1)c1cnc(C(=O)C(F)(F)F)s1
InChIKey: ZOPFCMCXTRDDOT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 320.34, ALogP 3.2, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)[nH]1)N1CCc2ccccc21
InChIKey: SHCFLTDJDAJUCC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 purified from HEK293 cells by Western blot
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 308.26, ALogP 2.96, HBA 2, HBD 1, PSA 53.17, QED 0.87
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)N1Cc2ccccc2N(CCN2CCOCC2)C1=O
InChIKey: NURSILDGFIXGBS-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.54, ALogP 3.55, HBA 4, HBD 1, PSA 65.12, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: JHBQPAAZUBDTAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 2.03, HBA 6, HBD 1, PSA 68.5, QED 0.89
Compound (SMILES): CC(NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccc(F)cc1
InChIKey: COTDGHSAHNTADR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 2.59, HBA 6, HBD 1, PSA 68.5, QED 0.7
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 in HCASMC assessed as inhibition of thrombin-induced calcium efflux
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIKey: PVIMMAOWNLCQJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 477.55, ALogP 4.35, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YRVKJIDCHIEELY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 439.58, ALogP 3.34, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-MKTPKCENSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCCC1
InChIKey: GYJUQRIRWMPONQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCC1
InChIKey: LCYYZQNDLDWZLI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCC1
InChIKey: BQYHDNIHHQQZPU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCCC1
InChIKey: ZHLYFJIHCTWRCA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCCC1
InChIKey: VWPPLGQILGHEGL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: JRFCLGQHXPJZTB-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.45, ALogP 4.22, HBA 8, HBD 3, PSA 128.04, QED 0.35
Compound (SMILES): COCCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: TUMYQRZCVIQKOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 472.43, ALogP 3.83, HBA 8, HBD 3, PSA 128.04, QED 0.35
Compound (SMILES): CC(O)CCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: QPDNZWZOAZLUBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 486.45, ALogP 3.96, HBA 8, HBD 4, PSA 139.04, QED 0.31
Compound (SMILES): CC(C)(C)CN1CCCCC1CNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: LOFLHDZWTMTTOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 581.64, ALogP 6.09, HBA 8, HBD 3, PSA 122.05, QED 0.24
Compound (SMILES): CC(Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccn1
InChIKey: CAIHVDZFWAZXHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 519.49, ALogP 5.34, HBA 8, HBD 3, PSA 131.7, QED 0.27
Compound (SMILES): C[C@H]1C2Cc3cc([N+](=O)[O-])c(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CDSURSMPIIMELV-DQMVDXCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 3.23, HBA 4, HBD 1, PSA 66.61, QED 0.69
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)c([N+](=O)[O-])c3[C@@]1(C)CCN2CC1CC1
InChIKey: VAVLSXBKEUZULA-WCFQSHCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 343.43, ALogP 2.63, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3cc([N+](=O)[O-])c(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GCFPNZRENRSQOW-YHIZGNOJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 343.43, ALogP 2.63, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)c(N)c3[C@@]1(C)CCN2CC1CC1
InChIKey: MUEWNLFTXXPHJW-WCFQSHCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 313.44, ALogP 2.3, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3cc(N)c(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YPOOBCHYMBAZRM-LFVLMCKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.44, ALogP 2.3, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3cc4cc[nH]c(=O)c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MAWUNCMRNQYWCJ-CRWSDSFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 322.45, ALogP 3.46, HBA 2, HBD 1, PSA 36.1, QED 0.92
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1
InChIKey: IPEMCIBPDYCJLO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01776
Assay: Binding affinity to mouse gonadotropin-releasing hormone receptor by radioligand displacement assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 491.63, ALogP 6.81, HBA 5, HBD 1, PSA 69.93, QED 0.39
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4N)ncn3)cccc2s1
InChIKey: BHESLGXYAUGTJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of pH 5 acid-induced calcium influx
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 445.43, ALogP 5.11, HBA 7, HBD 2, PSA 103.02, QED 0.42
Compound (SMILES): CC(C)[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: KFAFGGMHZZLQQM-HXOBKFHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.44, ALogP 5.18, HBA 3, HBD 1, PSA 49.57, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: ROSDSGGMKIYLIM-ZBLYBZFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 531.12, ALogP 4.77, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2c(F)cccc2[C@@H](NC(=O)C2CNC2)C(C)C)CC1
InChIKey: XWVUILPYFRWOKA-BCHFMIIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 545.1, ALogP 4.05, HBA 5, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CNCC(=O)N[C@H](c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: TVCZNUJSXSNMJP-BCHFMIIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.52, ALogP 4.55, HBA 4, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)C1CN(C)C1)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: SYIWIZYUJLMOJX-HRFSGMKKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 545.55, ALogP 4.9, HBA 4, HBD 1, PSA 55.89, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1ccccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: UEEPYVNQGOAEPV-DFHRPNOPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 513.13, ALogP 4.63, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): CCC1SC(Nc2ccccc2C)=NC1=O
InChIKey: CWOSTWNWVJUZID-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Binding affinity to human 11beta HSD2 in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.32, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CCC1(C)SC(NC23CCC(CC2)C3)=NC1=O
InChIKey: GJACSEPSTCDTAA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 252.38, ALogP 2.71, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CCCC1(C)SC(NC2C3CCC2CC3)=NC1=O
InChIKey: COIJIICCCMYJIE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human 11beta HSD1 expressed in Escherichia coli by scintillation proximity assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 266.41, ALogP 2.95, HBA 3, HBD 1, PSA 41.46, QED 0.85