lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccccc3Cl)c(CN)c(C)nc2n1
InChIKey: NKSCHCKPZIJXAA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.86, ALogP 4.49, HBA 5, HBD 1, PSA 65.44, QED 0.57
Compound (SMILES): CC1CC(O)(C#Cc2cccc3ccccc23)C(C)CN1C
InChIKey: UATGXLFLKRXZBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 293.41, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): C[C@@H]1C[C@@](O)(C#Cc2cccc3ccccc23)[C@@H](C)CN1C
InChIKey: UATGXLFLKRXZBK-YRNRMSPPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 293.41, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COc1ccc(NCc2c(O)ccc3ccccc23)cc1
InChIKey: IBZVGAKJSAZIAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 4.17, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): N#Cc1nc(CCCNCC(F)(F)F)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: ZJFWVNHALIHVNI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.32, ALogP 4.12, HBA 4, HBD 1, PSA 61.6, QED 0.6
Compound (SMILES): CN1CCN(CCCc2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC1
InChIKey: YOCXNQGSQYLPLF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.43, ALogP 3.21, HBA 5, HBD 0, PSA 56.05, QED 0.79
Compound (SMILES): CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12
InChIKey: QLFGDTPACJHLRY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.58, ALogP 3.54, HBA 9, HBD 2, PSA 94.67, QED 0.42
Compound (SMILES): OCc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: CJTMOSFXPIKVIP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 332.37, ALogP 3.33, HBA 6, HBD 4, PSA 98.75, QED 0.45
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1
InChIKey: YNFJTHRUFFSVBU-BOPFTXTBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.83, ALogP 4.27, HBA 5, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): CON[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.Cl
InChIKey: TXODRZOEVMJUHR-ZWZLWWNJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-3H]-cortisone to cortisol by scintillation counting
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 499.74, ALogP 6.57, HBA 4, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCOCC34CCC4)ns2)n1
InChIKey: UEEGLCWSBGVADM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 436.55, ALogP 3.38, HBA 9, HBD 2, PSA 96.26, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: KYFUKJOUOAFRBD-OKILXGFUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 424.53, ALogP 3.24, HBA 9, HBD 2, PSA 96.26, QED 0.51
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: MLDMXXWILKZITA-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 by electrophysiology
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.82, ALogP 4.64, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: CKNIOMWTEPBNFF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 by electrophysiology
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.24, ALogP 4.99, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(C(=O)C4CCCC4)C3)C[C@H]2C1
InChIKey: MNBXERPIBNFJMW-XFAILSGYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 2832 nM (pChEMBL 5.550000190734863)
Descriptors: MW 515.7, ALogP 3.92, HBA 5, HBD 0, PSA 69.64, QED 0.56
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: PEJVCEUAQSWXGP-MAOIWGCQSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 543.71, ALogP 3.08, HBA 6, HBD 0, PSA 86.71, QED 0.53
Compound (SMILES): CCC(=O)OC1=NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(OC)c(OCc2ccc(F)cc2)c1
InChIKey: IZRDBMOJGJWYDF-XKZIYDEJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.38, ALogP 5.87, HBA 6, HBD 0, PSA 77.43, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(=O)O)cc1OCc1ccc(F)cc1
InChIKey: ZECBREMQZNRCBH-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 525.33, ALogP 5.05, HBA 5, HBD 1, PSA 88.43, QED 0.44
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@H](Nc4ccc(C(F)(F)F)cn4)C1)C(C3)C2
InChIKey: MREFPLHQTKDQLT-ZHLGKKDISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): N#Cc1cccnc1N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: BNIGHFUMARRMFX-GPJGMNBASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): COc1ccc(C(=O)OCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1
InChIKey: PYNKKMZSVFDYAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 430.49, ALogP 4.85, HBA 7, HBD 0, PSA 74.45, QED 0.25
Compound (SMILES): CCN(CC)C(=O)c1ccc2nc(NC(=O)c3cccc(C#N)c3)n(CCCOC)c2c1
InChIKey: NXWWBEGHBCKZRP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor by cAMP functional assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.51, ALogP 3.68, HBA 6, HBD 1, PSA 100.25, QED 0.52
Compound (SMILES): CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: MUQZGGMTVOYGLN-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.6, ALogP 4.98, HBA 5, HBD 0, PSA 44.04, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN1CCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UDOKAPXFDDRZKK-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.53, ALogP 3.95, HBA 5, HBD 0, PSA 44.04, QED 0.44
Compound (SMILES): CN1C(=O)[C@](c2ccccc2)(c2ccc(OCCF)cc2)N=C1N
InChIKey: WKKSAUFKGYEBTL-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 327.36, ALogP 2.07, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): CCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: NZFUCYDGINQVLA-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.38, ALogP 2.88, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): C[C@@H](O)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: OAZKNZSYNJQFFL-LRTDBIEQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.4, ALogP 2.05, HBA 5, HBD 2, PSA 88.15, QED 0.77
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCO)c2)N=C1N
InChIKey: WBFOZABJJNJWHS-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.45, ALogP 2.83, HBA 5, HBD 2, PSA 88.15, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BENZXTSWVQQPGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 544.68, ALogP 3.83, HBA 6, HBD 2, PSA 106.66, QED 0.35
Compound (SMILES): CN(Cc1ccc2occc2c1)c1nc(O)nc(Nc2c(F)cccc2-c2ccccc2)n1
InChIKey: MORWDLWHAAPLCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 441.47, ALogP 5.51, HBA 7, HBD 2, PSA 87.31, QED 0.36
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: HOXYFGSUNKVYSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 318.25, ALogP 3.42, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: RQCRZVPWNJSJSP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.21, ALogP 4.28, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(-c3ccsc3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: FQLTVXWHQWGJRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to phosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 486.38, ALogP 5.58, HBA 5, HBD 3, PSA 102.04, QED 0.33
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: CDHWPDARBORLQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to phosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.38, ALogP 5.51, HBA 4, HBD 3, PSA 102.04, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)(C)C)c1
InChIKey: GUUXSDASFBPWFQ-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish mutant APP FAD isoform
Measurement: ED50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.5, ALogP 3.46, HBA 3, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(C)(C)c1cccc(C(C)(C)C)c1
InChIKey: LDGMEHDJYJLXOB-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish mutant APP FAD isoform
Measurement: ED50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.56, ALogP 4.2, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): C[C@@H]1CN(C)[C@@H](C)C[C@]1(O)C#Cc1cccc2ccccc12
InChIKey: UATGXLFLKRXZBK-GQIGUUNPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 293.41, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CC(=O)OC1(C#Cc2cccc3ccccc23)CC(C)N(C)CC1C
InChIKey: RENBHJFCFJUFID-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 5508 nM (pChEMBL 5.260000228881836)
Descriptors: MW 335.45, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC1CC(O)(/C=C/c2cccc3ccccc23)C(C)CN1C
InChIKey: SFCXMYLLNIDIPQ-VAWYXSNFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.43, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): N#Cc1nc(CCCN2CCOCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: PQTUVUOTFUHROL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.38, ALogP 3.3, HBA 5, HBD 0, PSA 62.04, QED 0.8
Compound (SMILES): COCCNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: KKTXBHJKYUPNJF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.37, ALogP 3.2, HBA 5, HBD 1, PSA 70.83, QED 0.73
Compound (SMILES): [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1-c1ccccc1
InChIKey: JCABQXKIXHUBPR-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 407.93, ALogP 5.51, HBA 5, HBD 1, PSA 39.94, QED 0.43
Compound (SMILES): CN(c1ccnc(Nc2cccc(CO)c2)n1)c1cccc2[nH]ncc12
InChIKey: KFNNEFIVNZLLBN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 346.39, ALogP 3.36, HBA 6, HBD 3, PSA 89.96, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: QGOCMYWLKNVDRG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 373.42, ALogP 3.54, HBA 6, HBD 3, PSA 98.83, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3C[C@H]4CC[C@@H](C3)O4)ns2)n1
InChIKey: GTVYEMJXACMSGJ-IYBDPMFKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 422.52, ALogP 2.99, HBA 9, HBD 2, PSA 96.26, QED 0.51
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3C[C@H](C)OC[C@@H]3C)ns2)n1
InChIKey: NIRWZZFGDLWHBT-KBPBESRZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 424.53, ALogP 3.24, HBA 9, HBD 2, PSA 96.26, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1N1CCCCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: DDGYZFJJKXLJOG-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 by electrophysiology
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.93, ALogP 5.32, HBA 3, HBD 1, PSA 45.23, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: JJCBTWUQVASSGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 by electrophysiology
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.9, ALogP 4.17, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(C(=O)CC(C)C)C3)C[C@H]2C1
InChIKey: TWHQUHAKEQPJPV-YHQISMHQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 503.69, ALogP 3.78, HBA 5, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: RCTYLDJWEDNGIO-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 391.46, ALogP 3.83, HBA 4, HBD 4, PSA 73.39, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C(=O)O)cc1Cc1ccc(F)cc1
InChIKey: DPLHVAMXHWPYSP-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 475.43, ALogP 4.2, HBA 6, HBD 1, PSA 122.34, QED 0.31
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C(=O)O)cc1OCc1ccc(F)cc1
InChIKey: IAMAUSNABAIDBU-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 491.43, ALogP 4.19, HBA 7, HBD 1, PSA 131.57, QED 0.28
Compound (SMILES): N#Cc1ccc(N[C@@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc1
InChIKey: KYQVHOMHIXJGBI-DOVRNEMHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): N#Cc1cccnc1N[C@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: BNIGHFUMARRMFX-VFNAPQHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)N3CCCCC3)cc21
InChIKey: SNMRGFUBFCDLGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor by cAMP functional assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 445.52, ALogP 3.82, HBA 6, HBD 1, PSA 100.25, QED 0.56
Compound (SMILES): CCN(C)C(=O)c1ccc2nc(NC(=O)c3cccc(C#N)c3)n(CCCOC)c2n1
InChIKey: CYSZSBBHEJDWPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor by cAMP functional assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.47, ALogP 2.68, HBA 7, HBD 1, PSA 113.14, QED 0.56
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: PXUUTQLJADOVEH-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.53, ALogP 3.95, HBA 5, HBD 0, PSA 44.04, QED 0.57
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ILFHZMLKSSKRPL-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 447.56, ALogP 4.34, HBA 5, HBD 0, PSA 44.04, QED 0.42
Compound (SMILES): CCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: VMBIBWHPLPIGJF-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.4, ALogP 3.27, HBA 4, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CCCCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: GPIGHALYCORADP-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.46, ALogP 4.05, HBA 4, HBD 1, PSA 67.92, QED 0.68
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCF)c2)N=C1N
InChIKey: GAFZVIRMFXBSMI-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.36, ALogP 2.81, HBA 5, HBD 1, PSA 77.15, QED 0.71
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCF)c2)N=C1N
InChIKey: ZPKMNSUSQSIWHS-HXUWFJFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.38, ALogP 3.2, HBA 5, HBD 1, PSA 77.15, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YQTYTKZMHNOMKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 558.7, ALogP 4.22, HBA 6, HBD 2, PSA 106.66, QED 0.3
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(N(C)Cc2ccc3c(c2)CCO3)n1
InChIKey: MCVZDSBUIGAXFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 439.52, ALogP 4.87, HBA 7, HBD 2, PSA 83.4, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: WDTGOYDHZIXMQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.52
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OC(C)(C)C)cc3c2c1
InChIKey: NPBFSLFGBCAWAF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 292.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): CC1CC(O)(CCc2cccc3ccccc23)C(C)CN1C
InChIKey: JYWKRWWPTYARAS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): C[C@@H]1C[C@@](O)(CCc2cccc3ccccc23)[C@@H](C)CN1C
InChIKey: JYWKRWWPTYARAS-YRNRMSPPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CC1CC(O)(C#Cc2ccc3ccccc3c2)C(C)CN1C
InChIKey: NBAJUKAFIJTFNK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 293.41, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): S=C(Nc1ccc2cn[nH]c2c1)Nc1ccc2cn[nH]c2c1
InChIKey: OTJWJLLGPAFTIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 308.37, ALogP 3.25, HBA 3, HBD 4, PSA 81.42, QED 0.43
Compound (SMILES): N#Cc1nc(CCCN2CCC(O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XOMDFOOFZKLOQX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.41, ALogP 3.42, HBA 5, HBD 1, PSA 73.04, QED 0.85
Compound (SMILES): N#Cc1nc(CCCNc2ccccn2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: CXDMEJPMIGCWHH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.38, ALogP 4.47, HBA 5, HBD 1, PSA 74.49, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIKey: SAOIHBIAGRVDAR-KBJGYGKASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin) assessed as inhibition of substance P binding
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 488.47, ALogP 5.59, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nccc(N(C)c3cccc4[nH]ncc34)n2)c1
InChIKey: AXNPQTPNOPBAQE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 387.45, ALogP 3.57, HBA 6, HBD 2, PSA 90.04, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: SMTDHTZNDOVANM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 395.45, ALogP 3.21, HBA 7, HBD 4, PSA 124.69, QED 0.39
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)Nc1ccccc1Cl
InChIKey: XIFLLZDHSMGOSE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 599.14, ALogP 4.28, HBA 12, HBD 2, PSA 117.63, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: OROFZAZESKXAEE-XWEVEMRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-3H]-cortisone to cortisol by scintillation counting
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 511.75, ALogP 6.56, HBA 3, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCOC(C)(C)C3)ns2)n1
InChIKey: VSWKXSQVHOPGGK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 424.53, ALogP 3.24, HBA 9, HBD 2, PSA 96.26, QED 0.51
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(C)N3CCOCC3)ns2)n1
InChIKey: AKNTUJPSYOXWTN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 410.51, ALogP 3.02, HBA 9, HBD 2, PSA 96.26, QED 0.52
Compound (SMILES): O=C(NCc1cccnc1Cl)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: JJLXCDLYMWHMIF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 by electrophysiology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 358.23, ALogP 4.38, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(S(=O)(=O)C(C)C)C3)C[C@H]2C1
InChIKey: DFPLYLKKYSEABD-MAOIWGCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 525.72, ALogP 2.94, HBA 6, HBD 0, PSA 86.71, QED 0.53
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F
InChIKey: IMKMZPHENJBYRA-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.92, ALogP 4.34, HBA 4, HBD 4, PSA 73.39, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)cc1OC
InChIKey: IPTUIDCRPMGNLC-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.23, ALogP 4.81, HBA 4, HBD 0, PSA 51.13, QED 0.62
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)c(OC)c1OC
InChIKey: XJHZPWBYOWIKGQ-ZROIWOOFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.26, ALogP 4.82, HBA 5, HBD 0, PSA 60.36, QED 0.57
Compound (SMILES): O=C(O)C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C\c1ccc(O)c(OCc2ccc(F)cc2)c1
InChIKey: WCDUFYWULUEUHS-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 477.4, ALogP 3.89, HBA 7, HBD 2, PSA 142.57, QED 0.3
Compound (SMILES): O=C(O)C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C\c1ccc(OCc2ccc(F)cc2)c(O)c1
InChIKey: RMVALHAPVDAORI-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 477.4, ALogP 3.89, HBA 7, HBD 2, PSA 142.57, QED 0.3
Compound (SMILES): N#Cc1ccc(N[C@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc1
InChIKey: KYQVHOMHIXJGBI-CUGSZRRRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(OC(F)(F)F)cc1
InChIKey: KOPCIFXZCOLPTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human N-terminal His6-tagged epithelial 15-lipoxygenase-2 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.46, ALogP 5.74, HBA 7, HBD 0, PSA 74.45, QED 0.2
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)N(C)C(C)C)nc21
InChIKey: PMUOHBSREMELBN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor by cAMP functional assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 434.5, ALogP 3.07, HBA 7, HBD 1, PSA 113.14, QED 0.55
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JKCIYQZEOOVDSK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 435.5, ALogP 2.8, HBA 6, HBD 0, PSA 53.27, QED 0.57
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: XFHALGSKHOYJIY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 449.53, ALogP 3.19, HBA 6, HBD 0, PSA 53.27, QED 0.43
Compound (SMILES): CCC(C)Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: QAQMQLZJRPSYPZ-PSRIUPCASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 401.46, ALogP 3.91, HBA 4, HBD 1, PSA 67.92, QED 0.76
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC(F)(F)F)c2)N=C1N
InChIKey: YRLBQVQPCPSMRE-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 441.4, ALogP 4.2, HBA 4, HBD 1, PSA 67.92, QED 0.66
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCCF)c2)N=C1N
InChIKey: VRIMUGPJBNOXQZ-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.41, ALogP 3.59, HBA 5, HBD 1, PSA 77.15, QED 0.48
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)(F)F)c2)N=C1N
InChIKey: QLEGEHLCGYEGPB-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.37, ALogP 3.65, HBA 5, HBD 1, PSA 77.15, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FPCAVCFXHUFGLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 426.54, ALogP 2.39, HBA 5, HBD 2, PSA 97.43, QED 0.61
Compound (SMILES): Cc1c(C(=O)NCCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BGUBJDJONYYYEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 440.57, ALogP 2.78, HBA 5, HBD 2, PSA 97.43, QED 0.53
Compound (SMILES): O=C(NO)c1cnc(N2C[C@H]3CN(Cc4ccc5ccccc5c4)C[C@H]3C2)nc1
InChIKey: KPGKJQJLWZJYMJ-BGYRXZFFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 389.46, ALogP 2.32, HBA 6, HBD 2, PSA 81.59, QED 0.53
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: AYRJXCIMSHQLPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 390.44
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LHZRRFPLRXPXFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 420.13, ALogP 4.04, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CO)c(C)c1
InChIKey: SCPOHERMZHBFPM-HSZRJFAPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.62, ALogP 5.14, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc([C@@](C)(NCC(=O)O)C(=O)N3CCCC3)ccc21
InChIKey: MAOALPSHCIBFJZ-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 477.57, ALogP 1.98, HBA 7, HBD 5, PSA 149.36, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CC1
InChIKey: FJIMJPFTRLZRAJ-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish mutant APP FAD isoform
Measurement: ED50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.49, ALogP 2.84, HBA 5, HBD 3, PSA 79.18, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CC1
InChIKey: IROUFPLAOXNCIN-ZJWHSJSFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish mutant APP FAD isoform
Measurement: ED50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.52, ALogP 3.16, HBA 4, HBD 3, PSA 70.59, QED 0.56
Compound (SMILES): CC1CC(O)(CCc2ccc3ccccc3c2)C(C)CN1C
InChIKey: ICKWJAMESDNKEK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CC1CN2CCCC2CC1(O)C#Cc1cccc2ccccc12
InChIKey: KJULEEZSUWCDAJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.42, ALogP 3.43, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CC1CN2CCCC2CC1(O)CCc1cccc2ccccc12
InChIKey: HAVRDOLEAZFMQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 309.45, ALogP 4.01, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): Nc1nc(SCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: DNNVKRLIFZPYGL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.45, ALogP 3.75, HBA 6, HBD 1, PSA 69.62, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LCHYXWHFOJGIHN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.47, ALogP 4.91, HBA 4, HBD 0, PSA 49.62, QED 0.35
Compound (SMILES): N#Cc1nc(CCCNCC(=O)O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XMLIWPSXHXPJCO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.33, ALogP 2.64, HBA 5, HBD 2, PSA 98.9, QED 0.73
Compound (SMILES): N#Cc1nc(CCCNCc2nnn[nH]2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: WLJXURAHAWMTTA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.36, ALogP 2.27, HBA 7, HBD 2, PSA 116.06, QED 0.6
Compound (SMILES): [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1CCCn1ccnc1
InChIKey: ASXRRKHVPSCFDA-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.85, ALogP 3.09, HBA 7, HBD 1, PSA 57.76, QED 0.67
Compound (SMILES): Cc1n[nH]c2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c12
InChIKey: KOZGIAICDBAKOH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 486.58, ALogP 3.82, HBA 9, HBD 3, PSA 103.46, QED 0.38
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: UFUQXVRUAYKHRO-JFHPUIQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 462.59, ALogP 4.58, HBA 4, HBD 2, PSA 56.59, QED 0.47