lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCC2)cc1Cl
InChIKey: WKDYIGGJVLAVSG-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.97, ALogP 5, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(C#N)c3)C2=O)CC1
InChIKey: LVPCPZRNWKXHTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.46, ALogP 1.83, HBA 4, HBD 0, PSA 53.82, QED 0.82
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(Cl)c3F)C2=O)CC1
InChIKey: UQEVQFAMCLYPTJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.88, ALogP 2.75, HBA 3, HBD 0, PSA 30.03, QED 0.8
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(C(N)=O)CC2)cc1Cl
InChIKey: FIDSKTCNUCEALG-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.02, ALogP 4.1, HBA 5, HBD 1, PSA 86.95, QED 0.55
Compound (SMILES): COc1cccc(N2CCN(CCN3CCN(C(C)C)CC3)C2=O)c1
InChIKey: RBSYHARPLIHIDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 346.48, ALogP 1.96, HBA 4, HBD 0, PSA 39.26, QED 0.79
Compound (SMILES): CN1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1
InChIKey: FJWCYEPZDVUXMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.84, ALogP 1.83, HBA 3, HBD 0, PSA 30.03, QED 0.85
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(O)cc1Cl
InChIKey: HCVJPQNTGDAVPA-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.86, ALogP 4.1, HBA 4, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(F)F)cc1Cl
InChIKey: QFVTWMNHGWAXOC-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.86, ALogP 5, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C#N)cc1Cl
InChIKey: CZCHJZVFTFTEAX-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.87, ALogP 4.27, HBA 4, HBD 0, PSA 64.41, QED 0.64
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1O)CC3=O)C=CC(C)(C)O2
InChIKey: DFVFCZXJTRKRPI-FQEVSTJZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21
InChIKey: IHQDEVWBUXDZQZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488, ALogP 3.42, HBA 10, HBD 1, PSA 99.11, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4c(Cl)nc5sccn45)c3c2)CC1
InChIKey: JKYGLDWVDXTXJE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.04, ALogP 3.69, HBA 10, HBD 0, PSA 102.04, QED 0.4
Compound (SMILES): O=C(NC1Cc2ccccc2C1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: LIGSTQGIBHCWAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.46, ALogP 3.19, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): c1cc(Cn2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc32)c2nonc2c1
InChIKey: HCAPOHVIWWCHEQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 399.46, ALogP 3.41, HBA 8, HBD 1, PSA 86.59, QED 0.5
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: HQTPDPUYZDOBGZ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 397.86, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cccnc3)no2)CC1
InChIKey: VJCACPMAAVZCPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cnccn3)no2)CC1
InChIKey: RUMNCJSUPKAMTM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): CNCC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIKey: HTBMQONCNMWJNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.5, ALogP 0.68, HBA 10, HBD 1, PSA 126.46, QED 0.46
Compound (SMILES): O=C(NC1CCc2ccccc2CC1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: HRXSTBZYYQOBSY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 417.51, ALogP 3.97, HBA 5, HBD 1, PSA 84.15, QED 0.65
Compound (SMILES): CCN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: OKTFSLVUAFWGHE-VEIFNGETSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in Ltk deficient fibroblast cells by liquid scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 373.45, ALogP 4.61, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Cc2ccc(O)cc2)c(O)c1O
InChIKey: KQWFSABOMCCDLS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity after 30 mins by spectrophotometry
Measurement: IC50 = 43370 nM (pChEMBL 4.360000133514404)
Descriptors: MW 274.27, ALogP 2.24, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)[nH]c3nc(N(C)C)ncc23)CC1
InChIKey: ADAZZWTYEBRRHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 60.52, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nc3cc(C)nc(C)n23)CC1
InChIKey: LYHPSWFRVIYURV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.48, ALogP 2.99, HBA 6, HBD 0, PSA 45.9, QED 0.71
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(F)c(C(=O)NC(c3ccccc3)c3ccccc3)c2)C1
InChIKey: MWVZWGYLMXZUDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.61, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: XGRUEGXUKKXMFE-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2c1CCCC2
InChIKey: XYRYUJFFRVXTSV-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 3.2, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): Cc1nn(C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MYBHYCWWPQBNSP-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.82, ALogP 1.36, HBA 5, HBD 2, PSA 99.81, QED 0.76
Compound (SMILES): C[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIKey: HZNTWQAMIOKCMC-JTSKRJEESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 369.53, ALogP 5.17, HBA 4, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnc3cc(C)nc(C)n23)CC1
InChIKey: VGIPYYQGXWSQEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](c2nc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XEMMGXXVANKOFH-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-b
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.28, ALogP -0.92, HBA 6, HBD 5, PSA 118.83, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: WVSBGSNVCDAMCF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.46, ALogP 6.25, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@@H]3C)cc1)C(C)S2(=O)=O
InChIKey: FWYZZPBECMKUCM-VVESCEMWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.58, ALogP 4.24, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): O=c1cc(O)nc(SCc2ccccc2Cl)[nH]1
InChIKey: DSJYNPLTSJKLJG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.73, ALogP 2.42, HBA 4, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): Nc1ncc(-c2ccc(OC(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: CPJHSQQFFZFVLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.33, ALogP 4.77, HBA 4, HBD 2, PSA 76.82, QED 0.54
Compound (SMILES): CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2Oc2ccccc21.[Br-]
InChIKey: NASJAUNCFRWKJI-NTHLUGJQSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 484.62, ALogP 5.72, HBA 4, HBD 0, PSA 44.76, QED 0.24
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1.[Br-]
InChIKey: WVSLILWGBHCSMD-SVUMUAINSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 478.63, ALogP 4.61, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): Cc1cc(N2CCN(CCC#N)CC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12
InChIKey: SLFIVXXZOYCJGB-XMMPIXPASA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 532.05, ALogP 4.06, HBA 7, HBD 4, PSA 124.07, QED 0.27
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1
InChIKey: MYLRUMTYZFICQR-QFBILLFUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 343.45, ALogP 2.62, HBA 5, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)c1cccs1
InChIKey: MYLRUMTYZFICQR-LPHOPBHVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 343.45, ALogP 2.62, HBA 5, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: ZPZZUKPXBVIULS-VQRHYKMASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.61, ALogP 4.4, HBA 5, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.[Br-]
InChIKey: QYOYLHDCZNMWNQ-GHFJOUEHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 470.66, ALogP 4.75, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)CN(CCN1CCN(c3cccc(Cl)c3)C1=O)C2
InChIKey: HWLQRSMZQWZHLO-HRAATJIYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.94, ALogP 4.34, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: NGSCVSATAUBCPA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.44, ALogP 4.52, HBA 6, HBD 2, PSA 80.68, QED 0.47
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(Cl)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PDOJWNLODLVZFW-KHEMJLMASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 352.75, ALogP 3.17, HBA 4, HBD 1, PSA 56.73, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)cc1OCCO
InChIKey: MPKPTRVJTRZSTE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 420.44, ALogP 3.64, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): CN(CCN1CCN(c2cccc(Cl)c2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: GFQWAFBXHVCNHP-LMTLIKQPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 389.97, ALogP 4.73, HBA 2, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CN(CCN1CCN(c2cccc(C(F)(F)F)c2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: GPVQRHUFRWEYGC-LMTLIKQPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.52, ALogP 5.1, HBA 2, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c21
InChIKey: GMAPGSSLWYRDFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.88, ALogP 4.29, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): c1ccc(-c2nc3ccccc3c3nc4ccccc4n23)cc1
InChIKey: CJXRQYFQNGCDJA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.35, ALogP 4.7, HBA 3, HBD 0, PSA 30.19, QED 0.45
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccccc3)cc2c1
InChIKey: MFYDEDLDTMYCBI-CSKARUKUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 307.78, ALogP 5.09, HBA 2, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc3cc(C)ccc3nc2Cl)cc1
InChIKey: MHSSASSWLPJGFN-UXBLZVDNSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 337.81, ALogP 5.1, HBA 3, HBD 0, PSA 39.19, QED 0.38
Compound (SMILES): CC1(C)SCC(CCCCC(=O)Nc2ccc3c(c2)CO[C@H](C(=O)O)C3)S1
InChIKey: IMKWGCNSYRUWJI-DJNXLDHESA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 382.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.57, ALogP 4.3, HBA 5, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIKey: ARCCWIRTDHVJAI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.49, ALogP 4.33, HBA 8, HBD 2, PSA 97.47, QED 0.25
Compound (SMILES): N#Cc1ccnc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1
InChIKey: HQWMAFCDWCDARE-CVEARBPZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.42, ALogP 2.7, HBA 5, HBD 1, PSA 92.24, QED 0.7
Compound (SMILES): O=C(CCCC[C@@H]1CCSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: AYAFHNDBQLFFQQ-IZLXSDGUSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 7303 nM (pChEMBL 5.139999866485596)
Descriptors: MW 547.74, ALogP 6.85, HBA 5, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): O=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)C(=O)O[C@H](C(=O)O)C2
InChIKey: QLMQFZFSYWCKOR-HIFRSBDPSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 5858 nM (pChEMBL 5.230000019073486)
Descriptors: MW 395.5, ALogP 3.51, HBA 6, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC(F)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: NPLNAXBGJDKWEL-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.38, ALogP 2.13, HBA 3, HBD 2, PSA 75.43, QED 0.54
Compound (SMILES): CCCCO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: GCZBLWJRMYVJBL-MOPGFXCFSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 5859 nM (pChEMBL 5.230000019073486)
Descriptors: MW 425.62, ALogP 5.15, HBA 5, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)cc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PNPRTGZRPXCJFN-ZISODDOFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.29, ALogP 3.4, HBA 3, HBD 1, PSA 43.84, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: PQGKRUNQFUMZQM-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.34, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F
InChIKey: HRPXFEWNYGNBNG-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 461.43, ALogP 2.14, HBA 4, HBD 1, PSA 83.71, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CN(C1CC1)S(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: LOTNXXFJKBJHID-OCCSQVGLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.47, ALogP 2.67, HBA 4, HBD 1, PSA 83.71, QED 0.45
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: HLSYGDSWXJGENX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 366.35, ALogP 2.49, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(C#N)c1
InChIKey: XRMUPVMLIVXXAW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 373.37, ALogP 2.22, HBA 6, HBD 1, PSA 113.05, QED 0.75
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4cccnc4)CC3)C(C)(C)C2)cc1
InChIKey: KFRSZZULQFGVFW-ICTSCBFQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.74, ALogP 6.54, HBA 4, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: YHFQMWFGXWPJJT-NPFZYRJPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 303.45, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5cccc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: WWYCEUZRECUBAR-NKRFCKFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.56, ALogP 4.59, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cc(F)cc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: OGKTZPPCIHRDMM-NTSMHBIDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 427.54, ALogP 4.96, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NYOPRXQTXYICBQ-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.47, ALogP 2.88, HBA 4, HBD 1, PSA 79.09, QED 0.69
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5ccncc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: SINXEYLFXFHPMM-WNVBCGJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 392.54, ALogP 4.08, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): CN([C@@H]1CCc2c(c3nccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TWQRVSJZLRCHNE-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 418.45, ALogP 1.83, HBA 6, HBD 1, PSA 105.39, QED 0.68
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4c(c23)CCO4)C(=O)N1
InChIKey: ZLCBGFVBDKXPBZ-SSDOTTSWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 274.35, ALogP 2.38, HBA 4, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CCSc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: WXQUVTDLXMNHNT-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 318.49, ALogP 3.4, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: LFNXZWVZXRCIBL-CYBMUJFWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.48, ALogP 4.97, HBA 4, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): CSc1ccccc1C(=O)N(c1ccccc1)[C@H]1CCNC1
InChIKey: FLOGKESFYXJKPK-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 312.44, ALogP 3.42, HBA 3, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: IGKPIVYFTICMLH-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 310.4, ALogP 3.3, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: HPPVWRRONLIBLV-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.45, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: WQAXZHUMPQMMEW-GOSISDBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 350.46, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cn1nccc1-c1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1
InChIKey: OBUDLVVVWDLOTN-IBGZPJMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 2.07, HBA 5, HBD 2, PSA 99.81, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)c1nc2ccccc2[nH]1
InChIKey: VYRRFOXJWMIUHF-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 525.61, ALogP 2.71, HBA 6, HBD 4, PSA 141.41, QED 0.27
Compound (SMILES): Cn1ccc2cc(N(Cc3ccccc3)C3CCNCC3)ccc21
InChIKey: MZIGEEZFAITPCB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.45, ALogP 3.94, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccccn2)c1)NC(=O)c1ccccc1
InChIKey: XWMHXUUSBYGQDC-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)c1nc2ccccc2[nH]1
InChIKey: FDRMLPZUOYOFRY-YGPDHOBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 582.66, ALogP 1.95, HBA 7, HBD 5, PSA 184.5, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KYXSQGDWDGTJNF-BBACVFHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 determined by displacement of [3H]U-69593 from guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 661.8, ALogP 2.77, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cccnn2)c1)NC(=O)c1ccccc1
InChIKey: BKBPVMYBRCWYHF-FQEVSTJZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnco2)c1)C(=O)NCC#N
InChIKey: TXEWBLHLNYNUAG-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 1.75, HBA 8, HBD 2, PSA 138.73, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(C#N)c12
InChIKey: KNWGEVZOUCQOLE-VWLOTQADSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.59, ALogP 4.92, HBA 6, HBD 3, PSA 149.5, QED 0.29
Compound (SMILES): c1ccc2c(c1)CCN2CCN1CCc2ccccc21
InChIKey: GOVGXMFTKMWFCG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.37, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(C)C[C@@]1(C2)Cc1c(n(C)c2ccccc12)C3
InChIKey: OFQDHATUPFOYDM-JWQCQUIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U50488 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 372.51, ALogP 4.1, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): C[C@H](NCCc1ccc(-c2ccc(C(=O)NS(C)(=O)=O)c(OC3CCCCC3)c2)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: PDNUKEKZGRGQLD-JRPXNJEYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 566.72, ALogP 4.71, HBA 7, HBD 4, PSA 124.96, QED 0.26
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CN)o2)c1)C(=O)NCC#N
InChIKey: NVOCHHPUHMFGSJ-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.53, ALogP 1.21, HBA 9, HBD 3, PSA 164.75, QED 0.42
Compound (SMILES): CCOc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1C#N
InChIKey: ITNSLTGQTVSAKU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 399.43, ALogP 2.48, HBA 7, HBD 1, PSA 122.28, QED 0.68
Compound (SMILES): CNC[C@@H]1C[C@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-WRRDZZDISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: NYXNXOSWSITQDA-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 412.6, ALogP 4.56, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCC3CC3)cc2)cc1
InChIKey: COTQUFSBYWGOIV-GOSISDBHSA-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 = 2555.56 nM (pChEMBL 5.590000152587891)
Descriptors: MW 398.57, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCC3)cc2)cc1
InChIKey: VRMVSYUYAWQPOU-GOSISDBHSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 398.57, ALogP 4.21, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1
InChIKey: GLSCKISDOLHCSX-OAQYLSRUSA-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 = 571.43 nM (pChEMBL 6.239999771118164)
Descriptors: MW 434.61, ALogP 4.86, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1
InChIKey: ZYMJMWREXWNTOA-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 435.59, ALogP 4.25, HBA 4, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: ZWZGWXZGAUJLHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CC(C)CNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: KGMWKNNGHUFCIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 376.5, ALogP 4.02, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(OCC(F)(F)F)nc2)c2ccc(F)cc2)cc1
InChIKey: PMLBVNNUFYWONH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.51, ALogP 4.52, HBA 5, HBD 1, PSA 85.36, QED 0.43
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCCC1
InChIKey: QFYMDUCDSOJYQL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 10566 nM (pChEMBL 4.980000019073486)
Descriptors: MW 374.48, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNC3)Oc3ccccc32)cc1
InChIKey: VJIOWLHENKXJHM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 6429 nM (pChEMBL 5.190000057220459)
Descriptors: MW 362.47, ALogP 3.72, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H]2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 2543 nM (pChEMBL 5.590000152587891)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cn1
InChIKey: GKICFSXEQRMXJB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 44113 nM (pChEMBL 4.360000133514404)
Descriptors: MW 377.49, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1C
InChIKey: WNCQWOMFQNVVTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 4485 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.53, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1O
InChIKey: PPPGYYODAWSTAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 21079 nM (pChEMBL 4.679999828338623)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): c1ccc(NNc2ccccc2)cc1
InChIKey: YBQZXXMEJHZYMB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 184.24, ALogP 3.13, HBA 2, HBD 2, PSA 24.06, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)CC1CCCCC1
InChIKey: IBRXADXIBGLHBF-KBJUPQRZSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 480.73, ALogP 4.71, HBA 4, HBD 4, PSA 98.66, QED 0.31
Compound (SMILES): CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1
InChIKey: PXUAIMJAHKAYPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 394.56, ALogP 4.97, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(C)cc2)cc1)C(=O)O
InChIKey: WMMXNIPBRIKWTB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)O
InChIKey: LUTLDXKHISCIJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.59, ALogP 6.15, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): CN1C[C@@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: XAYOEIVNFJSYCT-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 357.82, ALogP 3.59, HBA 3, HBD 0, PSA 47.34, QED 0.84