lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(Cl)c5)c4)cc3c2cc1OC
InChIKey: YHWXSMVLIYQGKB-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 516, ALogP 5.05, HBA 8, HBD 2, PSA 118.4, QED 0.28
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccc(Cl)c(Cl)c5)c4)cc3c2cc1OC
InChIKey: UUQADGWFQPYANC-KRWDZBQOSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 550.45, ALogP 5.7, HBA 8, HBD 2, PSA 118.4, QED 0.24
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccncc5)c4)cc3c2cc1OC
InChIKey: YBRYILPNEOTARN-SFHVURJKSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 482.54, ALogP 3.79, HBA 9, HBD 2, PSA 131.29, QED 0.32
Compound (SMILES): NC(Cc1ccc(O)n[n+]1[O-])C(=O)O
InChIKey: JIGIMLJTWNZFQN-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at recombinant GluA1 receptor flip isoform expressed in Xenopus oocytes
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 199.17, ALogP -1.62, HBA 5, HBD 3, PSA 123.38, QED 0.4
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)C1CCC(c2ccc(C#N)cc2)CC1
InChIKey: AIALBPYHYGYYRB-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Activity at human recombinant GluA1 receptor flip isoform expressed in HEK293 cells assessed as effect on glutamate-induced calcium flux by Fluo-4/AM staining-based fluorescence assay
Measurement: EC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 348.51, ALogP 3.8, HBA 3, HBD 1, PSA 69.96, QED 0.85
Compound (SMILES): NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIKey: GTACSIONMHMRPD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.44, ALogP 1.9, HBA 5, HBD 2, PSA 98.49, QED 0.49
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1
InChIKey: LGSOBLATILGMLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by DELFIA assay
Measurement: IC50 = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 522.61, ALogP 3.26, HBA 9, HBD 2, PSA 126.74, QED 0.52
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3n2)cc1
InChIKey: JJPCSTPDDPYYQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by DELFIA assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 536.64, ALogP 3.65, HBA 9, HBD 2, PSA 126.74, QED 0.52
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O
InChIKey: KYCKSTNLWKOHQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat brain cerebral cortex
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 426.95, ALogP 3.32, HBA 4, HBD 1, PSA 55.89, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: FTNICLJXPYLDAH-GOTSBHOMSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat GluA1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 636.8, ALogP -2.05, HBA 10, HBD 12, PSA 282.83, QED 0.03
Compound (SMILES): NCCCNCCCCNCCCNC(=O)CCc1ccccc1
InChIKey: GLVZEIGFWZGDFV-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Inhibition of rat recombinant GluA4 receptor expressed in Xenopus oocytes assessed as inhibition of 300 uM kainate-induced current
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 334.51, ALogP 1.43, HBA 4, HBD 4, PSA 79.18, QED 0.37
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN)cc21
InChIKey: SAJJWJQNKYDEPD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 341.38, ALogP 0.66, HBA 9, HBD 3, PSA 141.9, QED 0.59
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCN)cc21
InChIKey: GXNBGLREIKBKRC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.4, ALogP 0.71, HBA 9, HBD 3, PSA 141.9, QED 0.58
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCCN)cc21
InChIKey: RSPNZJWTRZTYCY-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.43, ALogP 1.1, HBA 9, HBD 3, PSA 141.9, QED 0.57
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CNC)cc21
InChIKey: AXILYJJKIDQSFE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.4, ALogP 0.93, HBA 9, HBD 3, PSA 127.91, QED 0.59
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: WQJYOLLPRXNMCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by DELFIA assay
Measurement: IC50 = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 554.63, ALogP 3.6, HBA 9, HBD 2, PSA 126.74, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: SIZCWNYHKIDIFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by DELFIA assay
Measurement: IC50 = 2526 nM (pChEMBL 5.599999904632568)
Descriptors: MW 568.65, ALogP 3.99, HBA 9, HBD 2, PSA 126.74, QED 0.46
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OTEZFXTVGGVQLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by DELFIA assay
Measurement: IC50 = 3554 nM (pChEMBL 5.449999809265137)
Descriptors: MW 548.65, ALogP 3.8, HBA 9, HBD 2, PSA 126.74, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OLGUTDPLQANPCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by DELFIA assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 562.68, ALogP 4.19, HBA 9, HBD 2, PSA 126.74, QED 0.47
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: UMLQEUFOJFONRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.51, ALogP 2.59, HBA 4, HBD 1, PSA 55.89, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC3(CCc4ccccc43)C2=O)CC1
InChIKey: SBKHEDZZMPNVER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 434.54, ALogP 2.6, HBA 5, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IARDVIOHDKSEPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 438.96, ALogP 3.25, HBA 4, HBD 1, PSA 55.89, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIKey: KVHPQSLLACRXKD-GXDHUFHOSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 308.38, ALogP 5.89, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN(C)C)cc21
InChIKey: GFWBYAUCYFKBRF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.43, ALogP 1.27, HBA 9, HBD 2, PSA 119.12, QED 0.66
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN3CCCC3)cc21
InChIKey: JHBURLBWOXZZGX-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.47, ALogP 1.8, HBA 9, HBD 2, PSA 119.12, QED 0.64
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCN)cc21
InChIKey: UZANYRRVDZSQGV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.55
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCN)cc21
InChIKey: AZQPVODZWGLBAX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCCCN)cc21
InChIKey: DBOKUWKNQBTKJU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 399.46, ALogP 1.32, HBA 10, HBD 3, PSA 151.13, QED 0.39
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OFIHBQUKIUHAHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.5, ALogP 2.32, HBA 9, HBD 1, PSA 111.63, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIKey: OHKRUKRKVNWNNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.59, ALogP 3.48, HBA 9, HBD 1, PSA 111.63, QED 0.57
Compound (SMILES): O=S(=O)(O)CCS
InChIKey: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: XATUHDUVAWBHDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat brain cerebral cortex
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.54, ALogP 2.98, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1
InChIKey: OUXGCTLOLJELQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.57, ALogP 2.99, HBA 5, HBD 1, PSA 65.12, QED 0.69
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NKVHCNUWDQBXDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 452.99, ALogP 3.64, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OCCNC)cc21
InChIKey: RYFDZZFKNCPTJF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.43, ALogP 0.8, HBA 10, HBD 3, PSA 137.14, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](C)N)cc21
InChIKey: CGJRAACGTIIYDY-SNVBAGLBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](C)N)cc21
InChIKey: CGJRAACGTIIYDY-JTQLQIEISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)c3ccccc3)cc21
InChIKey: NPRGDRYIMFLLIG-HNNXBMFYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)c3ccccc3)cc21
InChIKey: NPRGDRYIMFLLIG-OAHLLOKOSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21
InChIKey: YFXZFROOGCONFB-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 461.53, ALogP 2.15, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H](N)Cc3ccccc3)cc21
InChIKey: YFXZFROOGCONFB-INIZCTEOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.53, ALogP 2.15, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CN)c3ccccc3)cc21
InChIKey: VLGIYSJSJHPDHN-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: XRVMPTWWKLKLPB-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 337.26, ALogP 1.06, HBA 7, HBD 0, PSA 82.67, QED 0.66
Compound (SMILES): CN1CCc2[nH]c3ccc(S(=O)(=O)Nc4cccc(F)c4)cc3c2C1.Cl
InChIKey: LEEDRVGVQYVFHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor by radioligand displacement assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 359.43, ALogP 3.1, HBA 3, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC
InChIKey: NILAHWJMFWKLKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.27, ALogP 0.46, HBA 6, HBD 2, PSA 102.96, QED 0.62
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIKey: NDUVSANREQEDRE-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.46, ALogP 2.91, HBA 8, HBD 4, PSA 108.12, QED 0.48
Compound (SMILES): CCn1cc2c(nc(N)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: OLNGYGWNTPUKSR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.75, ALogP 2.4, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccccc4)nc23)n1
InChIKey: QTXRPASVXQWVIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.28, ALogP 1.26, HBA 7, HBD 1, PSA 86.92, QED 0.56
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: HNASIMBMXSXIHF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.27, ALogP 1.4, HBA 7, HBD 1, PSA 86.92, QED 0.57
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: PITCNLCEBRHIAU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.73, ALogP 1.91, HBA 7, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: MMSBEDKQYXATNO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.18, ALogP 2.02, HBA 7, HBD 1, PSA 86.92, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(N)n3n2)cc1
InChIKey: CZTHOMSSFZEDSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.31, ALogP 1.27, HBA 8, HBD 1, PSA 96.15, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1cccc(F)c1
InChIKey: LMQNBSXCIOOYRS-XYLBCIRHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1c(F)cccc1F
InChIKey: UJXZIZJAELMUHW-RIVGWTAASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1F
InChIKey: KUBVRBHREBOZQR-JNXJTYLLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIKey: YRLWOUXQTIDPEK-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 538.46, ALogP 4.76, HBA 5, HBD 4, PSA 131.11, QED 0.27
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: RMDMQWBLROBEJO-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 561.5, ALogP 5.67, HBA 5, HBD 4, PSA 130.69, QED 0.18
Compound (SMILES): CCn1ncc2c1nc(N)n1nc(-c3ccc(Cl)cc3)nc21
InChIKey: WXXKMZHGBWNPMA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.75, ALogP 2.4, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12
InChIKey: PTHJOKZGPLNYAC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.92, QED 0.54
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: GMRHTQCCQOJVEP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.4, ALogP 3.11, HBA 7, HBD 1, PSA 86.92, QED 0.52
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccn1
InChIKey: BZFJGKHIEZMTSV-TZDUGODVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 471.59, ALogP 4.18, HBA 4, HBD 1, PSA 56.67, QED 0.73
Compound (SMILES): CCC[C@@]1(O)[C@H](C)CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H]1C
InChIKey: BQZXWVJPEGSSMW-TVLLSFCTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.59, ALogP 4.42, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: LXNKUNKMYYJPKD-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 547.47, ALogP 5.62, HBA 5, HBD 4, PSA 130.69, QED 0.2
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: PDDCXLRXZGFYCT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.85, ALogP 3.62, HBA 7, HBD 1, PSA 86.92, QED 0.51
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: QKVZOWPLOFOSQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.3, ALogP 3.73, HBA 7, HBD 1, PSA 86.92, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(N)n3n2)cc1
InChIKey: RWUVXOBBTQTDLL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 2.97, HBA 8, HBD 1, PSA 96.15, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccccc4)nc23)n1
InChIKey: UDLCSCAETZRITG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.39, ALogP 2.93, HBA 7, HBD 1, PSA 90, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: RJRNIYNYPSVEPA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.83, ALogP 3.58, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1
InChIKey: MCQOPISOSREHDL-GIEZCARCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 33400 nM (pChEMBL 4.47599983215332)
Descriptors: MW 446.51, ALogP 3.75, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: HHGORBANVQEXRY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.28, ALogP 3.69, HBA 7, HBD 1, PSA 90, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)c4ccccc4)n3n2)cc1
InChIKey: NBXZRVOKYGLZDS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.41, ALogP 2.94, HBA 8, HBD 1, PSA 99.23, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: XVNWEFTXOFISQF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 2.84, HBA 9, HBD 1, PSA 133.14, QED 0.35
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(N(C(=O)c4ccccc4)C(=O)c4ccccc4)n3n2)cc1
InChIKey: BHIAMMOJJASTFP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.52, ALogP 4.17, HBA 9, HBD 0, PSA 107.51, QED 0.32
Compound (SMILES): CCN1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3cccc(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: KYVLHNVULSKMIS-PAUUBVRYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.54, ALogP 4.14, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): Cn1cc2c(nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: JOZDSZQTJWNAIG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.94, ALogP 4.82, HBA 8, HBD 0, PSA 98.28, QED 0.32
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12)c1ccccc1
InChIKey: VSWCOBIDKGRDKM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 4.64, HBA 7, HBD 1, PSA 90, QED 0.39
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12)c1ccccc1
InChIKey: PCEGTWAEMUHEIY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.41, ALogP 5.4, HBA 7, HBD 1, PSA 90, QED 0.31
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccccc4)nc23)n1
InChIKey: MTMOVZKSTQOGHY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.42, ALogP 2.86, HBA 7, HBD 1, PSA 90, QED 0.52
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: HSGLTPLGLIYMNU-OLJFDCSVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 456.58, ALogP 4.39, HBA 3, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: VZVVPDLBYXFYCO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.41, ALogP 3, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: SOLAKJOEVYUONT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.86, ALogP 3.51, HBA 7, HBD 1, PSA 90, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: VRVDXRJXVUQQEP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.31, ALogP 3.62, HBA 7, HBD 1, PSA 90, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)Cc4ccccc4)n3n2)cc1
InChIKey: HUOOJHJWYIJSMB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 2.87, HBA 8, HBD 1, PSA 99.23, QED 0.48
Compound (SMILES): CCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: LOPKZCKYRROVIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.29, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: VDHXRGDGOVVIMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 417.35, ALogP 5.27, HBA 3, HBD 1, PSA 42.23, QED 0.46
Compound (SMILES): CCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: WPXRSSQLGMFIPI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.4, ALogP 6.05, HBA 3, HBD 1, PSA 42.23, QED 0.29
Compound (SMILES): O=C1/C(=C/c2cccc(Br)c2)CC/C1=C\c1cccc(Br)c1
InChIKey: MQKBSTJEWWWOFG-KAVGSWPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in CHOP cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 418.13, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: KKTHHIRXFOJWCS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.4, ALogP 2.5, HBA 4, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-GTEYUELZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1
InChIKey: BNOUVZFACHIVHD-JYFOCSDGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): c1ccc(CCN2CCN(c3cccnc3)CC2)cc1
InChIKey: NCDRSYOPVDJKAD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.38, ALogP 2.45, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: SENQJQAENBTXOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1
InChIKey: LONYFCOVHHQLGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.09
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BFTPDUXUTFGDLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nc4sccn34)n2)cc1
InChIKey: CDIOXDOXJQDENS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R intracellular phosphorylation in human A431 cells by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 595.68, ALogP 6.9, HBA 8, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)cc2)CC1
InChIKey: OPHRYHXTWRJEBA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R intracellular phosphorylation in human A431 cells by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 636.73, ALogP 6.94, HBA 9, HBD 2, PSA 90.69, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIKey: XKZQZMSAWVDRSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)cc2)CC1
InChIKey: MBYBHGUQPPLBRD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R intracellular phosphorylation in human A431 cells by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 614.78, ALogP 6.59, HBA 9, HBD 2, PSA 90.69, QED 0.19
Compound (SMILES): CN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1
InChIKey: JPSXZEQQHPNTNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by time resolved fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 573.73, ALogP 6.55, HBA 8, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4c(c3)CCNC4)n2)c1
InChIKey: NWGRWOHGDXCBOV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R intracellular phosphorylation in human A431 cells by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 557.68, ALogP 6.09, HBA 8, HBD 3, PSA 96.24, QED 0.22
Compound (SMILES): Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: BPPUBTDIFQTARU-RIYZIHGNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)O
InChIKey: NAPHUBPIUWHFCT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 215.19, ALogP 1.08, HBA 2, HBD 3, PSA 83.55, QED 0.66
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: YKGVGRQMFLSEFJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: CIPCNPPPPJDNSG-STLKKDIWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 712.62, ALogP 3.8, HBA 14, HBD 5, PSA 181.11, QED 0.13
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: JEHICHZDFNRTSM-IQYFRZATSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 726.64, ALogP 4.19, HBA 14, HBD 5, PSA 181.11, QED 0.1
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: VNXNMTAXXNHEMK-OJSJAECBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 740.67, ALogP 4.58, HBA 14, HBD 5, PSA 181.11, QED 0.09
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: FDJJARVXDSULJD-GABJWQMDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 754.7, ALogP 4.97, HBA 14, HBD 5, PSA 181.11, QED 0.08
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: WRVGHUJUOPRDLV-UETQYXGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 768.72, ALogP 5.36, HBA 14, HBD 5, PSA 181.11, QED 0.07
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: UAVBFUVYYFZMQC-YSEFVLSOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 782.75, ALogP 5.75, HBA 14, HBD 5, PSA 181.11, QED 0.06