lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: NOWYWFGCVSZISC-KVKMBOCQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.54, ALogP 2.61, HBA 6, HBD 2, PSA 112.13, QED 0.69
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3)c1ccc(C#N)cn1
InChIKey: ZFKLYMBYKJMHMS-ADYSRPFESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.49, ALogP 2.42, HBA 4, HBD 2, PSA 108.87, QED 0.82
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3)c1ccc(N2CCOCC2)nc1
InChIKey: BMMNJMWULKMUEW-GZHLDQJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.59, ALogP 2.38, HBA 5, HBD 2, PSA 97.55, QED 0.71
Compound (SMILES): CNc1ccc(C(C)(C)C(=O)N[C@H]2C3C[C@@H]4C[C@H]2C[C@@](CC(N)=O)(C3)C4)cn1
InChIKey: WRLITWGJOVVDNY-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.52, ALogP 2.59, HBA 4, HBD 3, PSA 97.11, QED 0.7
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: RERDNSGJFYIBFA-SVBPBHIXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity at human MC5R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.69, ALogP 4.7, HBA 3, HBD 2, PSA 68.44, QED 0.38
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-VXKWHMMOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity at human MC5R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-FCHUYYIVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QJJUWWQDEUFNRO-VBOOUTDYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity at human MC5R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.72, ALogP 2.77, HBA 4, HBD 5, PSA 130.34, QED 0.14
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-SFTDATJTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-LEWJYISDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CC(C)(C(=O)NC1CCCC(C#N)CCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: DJTWBQCPSRQQDF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.54, ALogP 3.98, HBA 5, HBD 1, PSA 72.26, QED 0.75
Compound (SMILES): CC(C)(C(=O)NC1CC[C@@H]2[C@H](CC1)[C@H]2C(N)=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: OJTRJEAMMHBCDD-VVXSQCBMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.54, ALogP 2.41, HBA 5, HBD 2, PSA 91.56, QED 0.69
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-ZEQRLZLVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity at human MC5R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-BJKOFHAPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity at human MC5R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCC1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: XJQAEHQNLAKSQM-MUZLMXHHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.52, ALogP 3.01, HBA 5, HBD 2, PSA 85.77, QED 0.69
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-SUFHFBDXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1nc(C#N)c(N)o1)(C2)C3
InChIKey: GTHCHCGWMUMNIC-QYZWLEAQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.96, ALogP 4.2, HBA 6, HBD 2, PSA 114.17, QED 0.7
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: JBFDKOOTXBMPAU-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.55, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1nnc(N)[nH]1)(C2)C3
InChIKey: ABFKDXBHEQHAFL-FWQQIOJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 429.95, ALogP 3.46, HBA 5, HBD 3, PSA 105.92, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1ncc[nH]1)(C2)C3
InChIKey: XGDUOZKIZRASEM-XPFQKKRMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.95, ALogP 4.48, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC(C)(C(=O)NC12CCC(C(N)=O)(CC1)CC2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: ZJEWQOHEBJRFFN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.54, ALogP 2.7, HBA 5, HBD 2, PSA 91.56, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCC(C#N)CCC1
InChIKey: XXQVINRKAJUVSG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.87, ALogP 4.48, HBA 3, HBD 1, PSA 62.12, QED 0.87
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1ccno1)(C2)C3
InChIKey: PLQQJMFGNKDHGI-IRTUOURPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.93, ALogP 4.75, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](/C(N)=N/O)(C2)C3
InChIKey: QGTLXYMZZZDJFY-SOHFMQRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.93, ALogP 3.55, HBA 4, HBD 3, PSA 96.94, QED 0.3
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CCCC1C[C@H](C(=O)O)C2
InChIKey: MGYATIZKIVDSGV-QODXQOHISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.88, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: QAQJMLQRFWZOBN-LAUBAEHRSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 414.54, ALogP 4.62, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(NC(=O)C3CCCC3)CC2)CC1
InChIKey: XDVGYCLZBOMGDE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 350.51, ALogP 1.9, HBA 3, HBD 1, PSA 55.89, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(C(=O)N3CC4CCC(CC4)C3)CC2)CC1
InChIKey: UQKFKOGOHFMDDR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 390.57, ALogP 2.49, HBA 3, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: GDAGKQMCMNZJDE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.48, ALogP 2.19, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(C(C)(C)C)CC2)CC1
InChIKey: FJHLLCXNGZGREC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 295.47, ALogP 2.89, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: LIWQRVPGHLYPQJ-JEJOPICUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 3698.63 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.4, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1/C=C/c1cncc(C(N)=O)c1
InChIKey: WJVCASAEBZAPDS-ONEGZZNKSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 2, PSA 76.21, QED 0.9
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2NS(C)(=O)=O
InChIKey: IIGBHFJNVWQBMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE after 45 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 377.9, ALogP 2.99, HBA 4, HBD 2, PSA 85.08, QED 0.79
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2N
InChIKey: UEGRKPLAHWHWQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE after 45 mins
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.81, ALogP 3.4, HBA 3, HBD 2, PSA 64.93, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction relative to KCl-induced contraction
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1061.25
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: HLILQABBLFGERM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of recombinant C-YES by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.02, ALogP 5.18, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human N-terminal His6-tagged Myt1 kinase domain (75 to 361 residues) by isothermal titration calorimetry
Measurement: Kd = 2817 nM (pChEMBL 5.550000190734863)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: POAHYXZXLSZBDG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Y284L mutant expressed in COS7 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 727.84, ALogP 8.16, HBA 7, HBD 2, PSA 88.37, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VLDSOJXTMRDIAY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Y284L mutant expressed in COS7 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 662.77, ALogP 6.21, HBA 9, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: IEKPELSFCDOQBA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin II receptor (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 469.61, ALogP 5.01, HBA 6, HBD 1, PSA 90.29, QED 0.42
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CNC1CO2
InChIKey: QDUNOUQOKOYLCH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human dopamine D4.4 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CO2
InChIKey: QDUNOUQOKOYLCH-MLGOLLRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human dopamine D4.4 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@H]1CO2
InChIKey: QDUNOUQOKOYLCH-LRDDRELGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human dopamine D4.4 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: UOQYIXROQIKTLQ-JYMLRBTQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.49, ALogP 2.94, HBA 4, HBD 2, PSA 84.82, QED 0.85
Compound (SMILES): Cc1cc(CSC(=N)NC(=N)N)c(C)cc1CSC(=N)NC(=N)N
InChIKey: UQMGTQSCMRRWFV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR expressed in Escherichia coli BL21 (DE3) rosetta cells
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.52, ALogP 1.61, HBA 6, HBD 8, PSA 171.5, QED 0.3
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: WREHUVWNPSWCPW-YJPTXTSQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.51, ALogP 3.18, HBA 4, HBD 2, PSA 84.82, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-HZCBDIJESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(C34CCC(O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: JMEHHVKPUQMNOZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 2.04, HBA 6, HBD 2, PSA 92.91, QED 0.85
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
InChIKey: UFPMVCAGTVEGMT-CGDGTSQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 4.06, HBA 4, HBD 2, PSA 101.89, QED 0.68
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
InChIKey: SYGGDNIWKSBCDC-JEACLXLTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 4.3, HBA 4, HBD 2, PSA 101.89, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC4C[C@@H]3[C@H]3O[C@@H]43)[nH]c2n(CCC)c1=O
InChIKey: OQCJPFYWFGUHIN-KAELQNTISA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.42, ALogP 1.6, HBA 6, HBD 1, PSA 85.21, QED 0.83
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: KHWJVDNWRQSROE-FERBBOLQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-LMOVPXPDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): CC(=O)SCc1ccc(-c2cccnc2)o1
InChIKey: RZXSREPAAUXUKM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 233.29, ALogP 3.12, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): SCc1ccc(-c2cccnc2)o1
InChIKey: GLMNDKCXHHOKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 191.25, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.74
Compound (SMILES): CSCc1ccc(-c2cccnc2)o1
InChIKey: QSLAHFFHHYZNQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 205.28, ALogP 3.2, HBA 3, HBD 0, PSA 26.03, QED 0.77
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FYZYNONXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): c1cncc(-c2ccc(C3SCCS3)o2)c1
InChIKey: UITMTMQMFFBLFB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 249.36, ALogP 3.82, HBA 4, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): NCc1ccc(-c2ccccc2)o1
InChIKey: HQHHWOJYOUTZHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 173.21, ALogP 2.41, HBA 2, HBD 1, PSA 39.16, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-BDQAORGHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): NCc1ccc(-c2ccccc2)s1
InChIKey: PKRPFYKLLXGKDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 189.28, ALogP 2.87, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-BDQAORGHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): Cc1csc(-c2cccnc2)n1
InChIKey: MOUXQYCTQDNCAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 176.24, ALogP 2.51, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): c1cncc(-c2cc[nH]n2)c1
InChIKey: JJLMOUMOJSUSSX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.17, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-BOXHHOBZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): NCc1cc(-c2cccnc2)n[nH]1
InChIKey: OTHCSWRZZBYQIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 174.21, ALogP 0.93, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): NCc1cc(-c2cccnc2)no1
InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 175.19, ALogP 1.2, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: KHYOUGAATNYCAZ-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-QHCPKHFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UQKRIMTDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 0.1047 nM (pChEMBL 9.979999542236328)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-PFEQFJNWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IWFHOSULCAJGRM-UAKXSSHOSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 563.04, ALogP -1.74, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-FERBBOLQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-LMOVPXPDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-UNTBIKODSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Activity at adrenergic alpha 1A receptor assessed as antagonism of noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1
InChIKey: NXNKJLOEGWSJGI-BKMJKUGQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated IL2 mRNA level in SEB-stimulated human whole blood measured after 6 hrs post stimulation by RT-PCR analysis
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: QDWSVWMOWVHELW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt-3
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.46, ALogP 3.47, HBA 7, HBD 4, PSA 112.99, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
InChIKey: RDTDWGQDFJPTPD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1
InChIKey: YOHYSYJDKVYCJI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: JLBXEVHWZFQSBL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 563.63, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIKey: HOHHMYNNRAVKQB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human SW620 cells assessed as inhibition of histone H3 phosphorylation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 537.6, ALogP 3.51, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIKey: JCXULQAGBNATOH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human SW620 cells assessed as inhibition of histone H3 phosphorylation
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 551.62, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: YOZAGBCKIMCHID-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 555.59, ALogP 3.65, HBA 9, HBD 4, PSA 137.52, QED 0.17
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: ARQPPPCSTGSCQR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 569.61, ALogP 4.04, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)C
InChIKey: GTEPNHLYGWAOMI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human SW620 cells assessed as inhibition of histone H3 phosphorylation
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 583.64, ALogP 4.28, HBA 9, HBD 4, PSA 137.52, QED 0.15
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q40
Assay: Binding constant for PFTAIRE2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of retinoblastoma phosphorylation by CDK4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: MXYWRAMYWAFZNP-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.42, ALogP 5.44, HBA 3, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): O=C(NC1CCN(C2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1
InChIKey: BMVVLXNEZZJMOQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.47, ALogP 3.54, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(N1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2
InChIKey: PHWDAICGTWFRGW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.51, ALogP 3.77, HBA 5, HBD 2, PSA 91.65, QED 0.61
Compound (SMILES): Cc1nc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: MXDQNCXNQJMIEH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium influx into MCH-R1 expressing cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.88, ALogP 4.21, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: VBWCMILVHANAGG-YTTGMZPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (mean IC50)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 623.75, ALogP 5.48, HBA 5, HBD 6, PSA 148.34, QED 0.05
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MVGAXXKEFDOLGL-AIBWNMTMSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (mean IC50)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 470.64, ALogP 4.26, HBA 6, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
InChIKey: SJCJCRMVAKSLPL-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant His-tagged DPP4 expressed in insect cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.11
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: WREGAGBMMHFZHU-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.47, ALogP 1.92, HBA 6, HBD 2, PSA 103.69, QED 0.71
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: IALGYAZUJUIBAK-NAWISMDQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: OQFYSOSOPKUSCH-HZMBPMFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.9, ALogP 1.85, HBA 7, HBD 1, PSA 119.39, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: FFWYGGIYTBIIIF-JPZWBZILSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.95, ALogP 2.57, HBA 7, HBD 1, PSA 119.39, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: MDVBGKAKHXNQNZ-BDURURIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.51, ALogP 1.92, HBA 7, HBD 1, PSA 119.39, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: LRWXQAHSGSNIJY-JPZWBZILSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 454.5, ALogP 2.06, HBA 7, HBD 1, PSA 119.39, QED 0.68
Compound (SMILES): CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2CCCC1C[C@H](C(N)=O)C2
InChIKey: HYHSWNNFVLLHEA-MMKREDLLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.45, ALogP 1.91, HBA 5, HBD 2, PSA 118.1, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1noc(=O)[nH]1)(C2)C3
InChIKey: BQNOGCJLFJZJQU-FWQQIOJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 431.92, ALogP 3.44, HBA 5, HBD 2, PSA 97.22, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(=O)O)(C2)C3
InChIKey: RKNILYVZCIUTKZ-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 405.92, ALogP 4.28, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2
InChIKey: VSBPAZLSKLWBGS-HFVRJFBJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.9, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2COCC1C[C@@H](C(N)=O)C2
InChIKey: RHXKGFMFYVEJCA-GKGIWJEVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.87, ALogP 2.14, HBA 4, HBD 2, PSA 90.65, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](Cc1nnn[nH]1)(C2)C3
InChIKey: YBVGWBXXKAHRFL-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.95, ALogP 3.56, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CCC(=O)O)(C2)C3
InChIKey: HHSFEYNQHTXPDX-AHTWWQKHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 419.95, ALogP 4.67, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC12CCC(C(N)=O)(CC1)CC2
InChIKey: LJXXAAVCYKDWBK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 364.87, ALogP 3.19, HBA 3, HBD 2, PSA 81.42, QED 0.84