lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)N1CCOCC1
InChIKey: QBNSPNVFIJQTPJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.69, ALogP 1.85, HBA 13, HBD 1, PSA 118.07, QED 0.43
Compound (SMILES): CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: WFVTVSQVLLMKKM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.64, ALogP 2.55, HBA 13, HBD 1, PSA 114.83, QED 0.35
Compound (SMILES): CCC(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1
InChIKey: LUCRGYWSTIRCMO-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 3.41, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(c3ccccn3)N3CCOCC3)ns2)n1
InChIKey: WGAUPXIFFBAUQN-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 473.57, ALogP 3.44, HBA 10, HBD 2, PSA 109.15, QED 0.39
Compound (SMILES): CCOc1ncccc1CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: CQIXHVVDGNOBRL-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.84, ALogP 4.13, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): O=C(NCc1cccnc1OCC(F)(F)F)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: ZSKFKDOCPJGONT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by electrophysiology
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 421.81, ALogP 4.67, HBA 4, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(S(=O)(=O)C4CC4)C3)C[C@H]2C1
InChIKey: NTTROUGKGFNVGR-XZQOPNAISA-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 523.7, ALogP 2.7, HBA 6, HBD 0, PSA 86.71, QED 0.53
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)cc(OC)c1OC
InChIKey: OEZGDCSNHSYCMT-AUWJEWJLSA-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 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 485.26, ALogP 4.82, HBA 5, HBD 0, PSA 60.36, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)cc1OCc1cccc(Cl)c1F
InChIKey: KOMMTFLORHSSQY-ZDLGFXPLSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 583.76, ALogP 7.18, HBA 4, HBD 0, PSA 51.13, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: QEMGBPOATYALAI-OBYDGYHJSA-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 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.49, ALogP 3.55, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CCOC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: GSVNAKUJQSGVAR-BAPHQMLMSA-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 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 336.43, ALogP 2.77, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: KBXPMIOIACOIOC-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 406.49, ALogP 4.9, HBA 7, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(C(F)(F)F)cc1
InChIKey: CGUDISUQOXTZAT-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 468.46, ALogP 5.86, HBA 6, HBD 0, PSA 65.22, QED 0.21
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCNC1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: KDYGYKZZNOIMHL-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 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 461.58, ALogP 4.78, HBA 5, HBD 1, PSA 52.83, QED 0.41
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCO)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: MEWVLYFSYNLJMF-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 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 380.42, ALogP 2.85, HBA 5, HBD 1, PSA 61.03, QED 0.54
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC#N)c2)N=C1N
InChIKey: ULZNRCLZOZGAEO-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.41, ALogP 3.16, HBA 5, HBD 1, PSA 91.71, QED 0.73
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C(=O)CCCF)c2)N=C1N
InChIKey: PRNMLFQWYSZETJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 419.4, ALogP 3.25, HBA 5, HBD 1, PSA 84.99, QED 0.67
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC3CC3)c2)N=C1N
InChIKey: USFLEPKOIMSGCK-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.41, ALogP 3.11, HBA 5, HBD 1, PSA 77.15, QED 0.77
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OC(F)F)c2)N=C1N
InChIKey: GUZQFYDEDMEBAJ-GOSISDBHSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.33, ALogP 2.92, HBA 5, HBD 1, PSA 77.15, QED 0.76
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PTGLKWZOIOHGES-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 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.55, ALogP 2.49, HBA 5, HBD 1, PSA 88.64, QED 0.68
Compound (SMILES): Cc1c(C(=O)NCCN2CCCCC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: DTUZGPYMJVDSBV-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 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.61, ALogP 3.32, HBA 5, HBD 2, PSA 97.43, QED 0.56
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: NJHDFBWEGMPSBV-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.12, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: CLMNGHYEDSVQIK-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.38, ALogP 4.93, HBA 4, HBD 1, PSA 68.12, QED 0.53
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-QHCPKHFHSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 456.62, ALogP 5.14, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): C=C(c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1)C(F)(F)F
InChIKey: PMWZKFRZXLTHEJ-FCHUYYIVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.47, ALogP 4.23, HBA 3, HBD 3, PSA 61.36, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)CF)c2)CC1
InChIKey: BOKNVVDKNIATDN-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 purified from Escherichia coli
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.53, ALogP 3.9, HBA 3, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): CC1CC(O)(C#Cc2cccc3ncccc23)C(C)CN1C
InChIKey: DZBYCVNSQVIDBS-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.4, ALogP 2.68, HBA 3, HBD 1, PSA 36.36, QED 0.76
Compound (SMILES): CC1CC(O)(C#Cc2cccc3cccnc23)C(C)CN1C
InChIKey: KOCLLQZLNFFUQH-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 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 294.4, ALogP 2.68, HBA 3, HBD 1, PSA 36.36, QED 0.76
Compound (SMILES): N#Cc1nc(CCCNCC(N)=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: CMOAHEOOGDVZEW-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.34, ALogP 2.04, HBA 5, HBD 2, PSA 104.69, QED 0.73
Compound (SMILES): CC(C)(NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIKey: XCVJGPONRKMMGU-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 391.4, ALogP 2.82, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCCNCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SLFMBCYJHWCXIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.8, ALogP 4.09, HBA 5, HBD 3, PSA 84.97, QED 0.44
Compound (SMILES): Clc1n[nH]c2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c12
InChIKey: ITPFTDUSDPSFON-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 507, ALogP 4.17, HBA 9, HBD 3, PSA 103.46, QED 0.36
Compound (SMILES): CN(c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12
InChIKey: SEOHGWZXTWJVDE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.57, ALogP 2.93, HBA 10, HBD 2, PSA 107.56, QED 0.42
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: NFXFNBIPWUYEIM-WXFUMESZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 372.47, ALogP 2.97, HBA 4, HBD 2, PSA 56.59, QED 0.64
Compound (SMILES): COCC(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1
InChIKey: PLMCBNZBRRICKA-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 440.53, ALogP 2.65, HBA 10, HBD 2, PSA 105.49, QED 0.45
Compound (SMILES): CCOCC(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1
InChIKey: VOYPRSLUKMTMBM-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 454.56, ALogP 3.04, HBA 10, HBD 2, PSA 105.49, QED 0.42
Compound (SMILES): O=C(NCc1cccnc1N1CCCCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: IVBTXSATVJWRLA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.92, ALogP 4.72, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: FNEDVEXAIMFBRN-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.89, ALogP 3.56, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CN(S(=O)(=O)C4CC4)C3)C[C@H]2C1
InChIKey: QLVOILJNRVKKRP-KMXBQNHCSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 541.69, ALogP 2.83, HBA 6, HBD 0, PSA 86.71, QED 0.51
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: OZPPXLLGZFFHHK-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 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 549.32, ALogP 6.52, HBA 4, HBD 0, PSA 51.13, QED 0.26
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(OCc3ccc(F)cc3)c2)C(C(F)(F)F)=NN1c1cccc(Br)c1
InChIKey: CKHBSCZOTWJUOF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.29, ALogP 6.22, HBA 4, HBD 1, PSA 62.13, QED 0.31
Compound (SMILES): CC(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: MTMPMDZHCAGNOP-OBYDGYHJSA-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 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 350.46, ALogP 3.16, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CCCOC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: SSLZFXAKKAGXLV-OBYDGYHJSA-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 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.46, ALogP 3.16, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccsc1
InChIKey: HXNBDGQJLOLYJM-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 406.49, ALogP 4.9, HBA 7, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc3ccccc3c2)o1)c1ccc(F)cc1
InChIKey: USHXQDWLBSCRJF-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 418.45, ALogP 4.98, HBA 6, HBD 0, PSA 65.22, QED 0.26
Compound (SMILES): O=c1cc(-c2cccc(-c3ccccc3)c2)c2cccnc2n1O
InChIKey: WZVUNOFULLKODA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNasH activity
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 314.34, ALogP 3.97, HBA 4, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): NC(=O)c1cc(-c2ccnc(Nc3ccccc3)n2)[nH]c1-c1ccccc1
InChIKey: ULBMJFDNOMWCTI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.4, ALogP 3.98, HBA 4, HBD 3, PSA 96.69, QED 0.5
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2
InChIKey: LGUUETDTMQTHML-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 548.11, ALogP 5.45, HBA 6, HBD 2, PSA 87.22, QED 0.29
Compound (SMILES): COCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
InChIKey: UUDUVLNYHIGWDK-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.41, ALogP 2.76, HBA 5, HBD 1, PSA 77.15, QED 0.74
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
InChIKey: JZQHTDKITQYMAR-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.4, ALogP 3.22, HBA 4, HBD 1, PSA 67.92, QED 0.78
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C(F)CCCF)c2)N=C1N
InChIKey: YLNRJQOYJWXWBO-FBLFFUNLSA-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 423.41, ALogP 4.08, HBA 4, HBD 1, PSA 67.92, QED 0.65
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCF)c2)N=C1N
InChIKey: LMLIBMAHTWKELB-XGLIRFAXSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.4, ALogP 3.69, HBA 4, HBD 1, PSA 67.92, QED 0.77
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC(F)F)c2)N=C1N
InChIKey: RFTVUHNWLSBSCT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 411.36, ALogP 2.96, HBA 5, HBD 1, PSA 77.15, QED 0.71
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCC(F)F)c2)N=C1N
InChIKey: KIAGCWNNPCJGFV-LJQANCHMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.35, ALogP 3.1, HBA 5, HBD 1, PSA 77.15, QED 0.69
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ABMSRNRLDZVJFV-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 468.58, ALogP 2.16, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GEQBRMQNFQOZQF-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 476.6, ALogP 3.54, HBA 5, HBD 2, PSA 97.43, QED 0.43
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: ZPQLCRIOLZPVJB-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 360.29, ALogP 4.7, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: XIBAUTSZDOVNEE-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 350.44, ALogP 5.4, HBA 4, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChIKey: HGVDHZBSSITLCT-JLJPHGGASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 548.07, ALogP 1.29, HBA 8, HBD 3, PSA 136.63, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C(F)F)c2)CC1
InChIKey: SXBWNENFIQGMLK-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.52, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(CF)CF)c2)CC1
InChIKey: SMTZXKMQADBRPC-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.52, ALogP 3.85, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): N#Cc1nc(CCCNC2(C(N)=O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: PJWDCICTRLASSV-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.38, ALogP 2.57, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): N#Cc1nc(CCCNC2(C(N)=O)CCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: PKCHSZZZFHSIGB-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.41, ALogP 2.96, HBA 5, HBD 2, PSA 104.69, QED 0.69
Compound (SMILES): Cc1c(C(=O)NCCCNCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GHNBODCHAPJFCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 494.85, ALogP 4.87, HBA 5, HBD 3, PSA 84.97, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCCCCCNCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XAFYBNATTVKYIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 550.96, ALogP 6.43, HBA 5, HBD 3, PSA 84.97, QED 0.2
Compound (SMILES): [K+].[S-]c1nnc(Cc2nc(-c3cnccn3)no2)n1CCCc1ccccc1
InChIKey: MOEZWBVCILGIOI-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.45, ALogP 2.63, HBA 9, HBD 1, PSA 95.41, QED 0.49
Compound (SMILES): CN(c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)n1)c1cccc2[nH]ncc12
InChIKey: OPYVRUCHUOTLBL-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.56, ALogP 2.33, HBA 11, HBD 2, PSA 120.45, QED 0.42
Compound (SMILES): CN(c1ccnc(Nc2nc(N3CCOCC3)cc(N3CCOCC3)n2)n1)c1cccc2[nH]ncc12
InChIKey: CZFZHIWOGMRFJN-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 488.56, ALogP 2.33, HBA 11, HBD 2, PSA 120.45, QED 0.42
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: XTDMXQAQZMTUSH-IDZRBWSNSA-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 = 122.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.57, ALogP 4.54, HBA 4, HBD 2, PSA 56.59, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: XTQJMKKUNXFEFW-JCYYIGJDSA-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 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 426.56, ALogP 4.14, HBA 4, HBD 2, PSA 56.59, QED 0.65
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C3(N4C[C@@H](C)O[C@@H](C)C4)CC3)ns2)n1
InChIKey: HNGRKZKIRRQEDF-GASCZTMLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.57, ALogP 3.73, HBA 9, HBD 2, PSA 96.26, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: QBWKPGNFQQJGFY-QLFBSQMISA-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 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(C(=O)NC(C)C)CC3)C[C@H]2C1
InChIKey: CARDPTQGMCTXQR-FITHBNAOSA-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 532.73, ALogP 4.1, HBA 5, HBD 1, PSA 81.67, QED 0.58
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cc(F)cc(F)c3)C3CN(S(=O)(=O)C4CC4)C3)C[C@H]2C1
InChIKey: FCBWQXORDQYHFI-CPLAMXDQSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 559.68, ALogP 2.97, HBA 6, HBD 0, PSA 86.71, QED 0.49
Compound (SMILES): Cc1cc(N[C@H](CCCCNCCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: DFOBZBVQPVHGCP-OAQYLSRUSA-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 after 4 hrs by FRET assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 419.52, ALogP 4.26, HBA 4, HBD 4, PSA 73.39, QED 0.24
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)cc1Cc1ccc(F)cc1
InChIKey: GQOSTRRWDLGFHM-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 533.32, ALogP 6.54, HBA 3, HBD 0, PSA 41.9, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: MDKURSMGTVWDMV-MOSHPQCFSA-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 470.42, ALogP 5.76, HBA 4, HBD 0, PSA 51.13, QED 0.34
Compound (SMILES): CC(C)COC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: WWLXCBWZRWCQOW-SVXFNXITSA-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 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.49, ALogP 3.4, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1)OCc1ccccc1
InChIKey: WEZTYTQJCPPQNR-XIWZRWORSA-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 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.5, ALogP 3.95, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1
InChIKey: YXJURGPAKADVMT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 0, PSA 78.36, QED 0.28
Compound (SMILES): NCc1ccccc1-c1cccc(-c2cc(=O)n(O)c3ncccc23)c1
InChIKey: XNCQHZOIZVMEPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNasH activity
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.39, ALogP 3.43, HBA 5, HBD 2, PSA 81.14, QED 0.56
Compound (SMILES): NCc1cccc(-c2cccc(-c3cc(=O)n(O)c4ncccc34)c2)c1
InChIKey: HUYRQBXOSUWQRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNasH activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.39, ALogP 3.43, HBA 5, HBD 2, PSA 81.14, QED 0.56
Compound (SMILES): Cc1cc([C@]2(c3ccccc3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: DIBLNVRMNVPDAB-SFHVURJKSA-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 345.35, ALogP 2.63, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: JWLSQAAJQTZDQT-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.43, ALogP 3.53, HBA 4, HBD 1, PSA 67.92, QED 0.76
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CC(F)F)c2)N=C1N
InChIKey: VSAWCPRVIUYQEL-LAEWNIMASA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.39, ALogP 3.99, HBA 4, HBD 1, PSA 67.92, QED 0.69
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/C3CC3)c2)N=C1N
InChIKey: FTTYYLWQRQSZMF-VQKOGROQSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.43, ALogP 3.74, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)F)c2)N=C1N
InChIKey: QCXKTZFBYUONCU-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.38, ALogP 3.35, HBA 5, HBD 1, PSA 77.15, QED 0.66
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCC=C(F)F)c2)N=C1N
InChIKey: LBGKTMHMJXSPFM-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.38, ALogP 4.01, HBA 5, HBD 1, PSA 77.15, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCCN(C)C)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: MMXAZCONTLUBHM-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.63, ALogP 3.93, HBA 5, HBD 2, PSA 97.43, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QVLUHTNXKNNFFO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 488.61, ALogP 3.64, HBA 5, HBD 1, PSA 88.64, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cccc(-c2ccccc2)c1
InChIKey: DGJGWMFHVPDAKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 328.42, ALogP 3.46, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: UNJFTNACNPGPEC-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.36, ALogP 5.16, HBA 4, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: OTWGFFXBGMUFBP-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 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.41, ALogP 5.34, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC1
InChIKey: CQJCMAHTSPVMHW-BJKOFHAPSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.57, ALogP 4.34, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C(F)F)c2)C[C@H]1C
InChIKey: QGKXETIHOAJKQD-LUQKAGKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 purified from Escherichia coli
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 480.55, ALogP 4.44, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): N=C1CCCC(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)N1
InChIKey: HZHJCKDWMOAWJH-WDOSNPKHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 362.49, ALogP 2.07, HBA 4, HBD 4, PSA 69.17, QED 0.51
Compound (SMILES): N#Cc1nc(CCCNC2(C(N)=O)CCOCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: IINYBGOIUFXUQW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.43, ALogP 2.59, HBA 6, HBD 2, PSA 113.92, QED 0.65
Compound (SMILES): N#Cc1nc(CCCN2CCOC[C@H]2C(N)=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: CSSISWGEWWLJQI-KRWDZBQOSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.41, ALogP 2.15, HBA 6, HBD 1, PSA 105.13, QED 0.77
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MLCMEJXDYUTCBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 3279 nM (pChEMBL 5.480000019073486)
Descriptors: MW 607.07, ALogP 7.99, HBA 5, HBD 3, PSA 84.97, QED 0.13
Compound (SMILES): CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: BOEFEPHOQDRYQO-ZONZVBGPSA-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 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 414.55, ALogP 3.99, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: AJBWZNMIEOMJCC-ZONZVBGPSA-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 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Cc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21)c1ccccc1
InChIKey: QCPGKOSMIKUZOP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 541.66, ALogP 6.05, HBA 5, HBD 0, PSA 71.33, QED 0.25
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(C)N3CCOC(C)(C)C3)ns2)n1
InChIKey: GYSSDDZQJMWYJT-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 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: QBWKPGNFQQJGFY-YIONKMFJSA-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 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(CC(F)(F)F)CC3)C[C@H]2C1
InChIKey: RFNTZDWBOZXHTR-IQCGEYIDSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 529.65, ALogP 4.55, HBA 5, HBD 0, PSA 52.57, QED 0.53
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: GSCZRFQPQLOHIM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.45, ALogP 6.07, HBA 4, HBD 0, PSA 51.13, QED 0.32
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: NKMYLOYLTWTJFZ-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 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 538.42, ALogP 6.78, HBA 4, HBD 0, PSA 51.13, QED 0.26
Compound (SMILES): CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: LDWNGJZCOABBTF-SVXFNXITSA-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 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 378.51, ALogP 3.89, HBA 4, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)C1CCC1
InChIKey: BRCGNKHUMRXIKW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.45, ALogP 4.33, HBA 6, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)C1CCCC1
InChIKey: TWBLXDMATPNMRQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.48, ALogP 4.72, HBA 6, HBD 0, PSA 65.22, QED 0.36
Compound (SMILES): NCc1ccc(-c2cccc(-c3cc(=O)n(O)c4ncccc34)c2)cc1
InChIKey: PIOHAIWLVIUUNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNasH activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.39, ALogP 3.43, HBA 5, HBD 2, PSA 81.14, QED 0.56
Compound (SMILES): NCc1ccc(-c2cccc(Cc3cc(=O)n(O)c4ncccc34)c2)cc1
InChIKey: HCICIXKQLIBLJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNasH activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.41, ALogP 3.35, HBA 5, HBD 2, PSA 81.14, QED 0.55
Compound (SMILES): COCC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F
InChIKey: QUWFPNGUYZNWOB-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.39, ALogP 2.46, HBA 5, HBD 1, PSA 77.15, QED 0.76
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C\C3CC3)c2)N=C1N
InChIKey: SQRMALBFLFFPQZ-OJHVLRHSSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.42, ALogP 4.04, HBA 4, HBD 1, PSA 67.92, QED 0.77