lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: CJIGYBHHAXYYSY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 258.37, ALogP 2.39, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNCC1CC1CCCCC1
InChIKey: SKNMQBHFOCWPIZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.43, ALogP 3.31, HBA 3, HBD 2, PSA 43.95, QED 0.91
Compound (SMILES): COCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: XRHNNEJZJBTDKD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 246.31, ALogP 0.99, HBA 4, HBD 2, PSA 53.18, QED 0.85
Compound (SMILES): CCOCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: JFCGNEFWNWVNQD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 260.34, ALogP 1.38, HBA 4, HBD 2, PSA 53.18, QED 0.87
Compound (SMILES): COCCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: UOSHXPJHXMVWLW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 260.34, ALogP 1.38, HBA 4, HBD 2, PSA 53.18, QED 0.87
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNCC1CC1CCOCC1
InChIKey: ZJJWZZFPUVRGQQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 300.41, ALogP 2.16, HBA 4, HBD 2, PSA 53.18, QED 0.91
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNC[C@@H]1CC1CCOCC1
InChIKey: ZJJWZZFPUVRGQQ-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.41, ALogP 2.16, HBA 4, HBD 2, PSA 53.18, QED 0.91
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWSNTIDXIKYXSU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.84, ALogP 5.65, HBA 4, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1Oc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IKYXYVLOGJLJTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis in presence of 1% human serum
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.84, ALogP 4.63, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1Oc1c(F)cc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: AHVWEICLWNKDKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis in presence of 1% human serum
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.83, ALogP 5.79, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNC[C@H]1CC1CCOCC1
InChIKey: ZJJWZZFPUVRGQQ-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 300.41, ALogP 2.16, HBA 4, HBD 2, PSA 53.18, QED 0.91
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1
InChIKey: UTEGJWUIPAWNBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 3.08, HBA 3, HBD 2, PSA 75.1, QED 0.71
Compound (SMILES): COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1
InChIKey: MWXCQLJKVDDGJR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.4, ALogP 3.25, HBA 4, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): O=C(O)c1c(F)cccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: FHDXWXJVGRMTTN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis in presence of 1% human serum
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 489.83, ALogP 5.79, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): CC1(c2ccccc2)CC(c2ccccc2)=Nc2ccccc2N1
InChIKey: SDDSPCJRSZADIQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.42, ALogP 5.54, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: OIGUMNDUYFBXEM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GQLXQNMFKWOOSD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 473.72, ALogP 5.33, HBA 5, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): O=C(NCCO)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JPSNCFIAJUMDJJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 516.79, ALogP 4.36, HBA 6, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXXZBAHVAGPHLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.65, ALogP 4.76, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WPZKKCHLDQPKDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 444.73, ALogP 5.34, HBA 5, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: YHEVMXYWTAZKST-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 465.15, ALogP 5.68, HBA 5, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccncc3)cc2C2=CCCCC2)n1
InChIKey: HGOSXKUMUKYUKG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.43, ALogP 4.55, HBA 4, HBD 2, PSA 94.46, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LAQWXSZWFLYJOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.32, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: SIFZUZIJSUIQHX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK6/Cyclin D1
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 404.62, ALogP 5.47, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: OQWXAWNHXDPWGS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK6/Cyclin D1
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 322.24, ALogP 4.16, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ccc(N(SC(Cl)(Cl)Cl)S(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: PKAHLRVRIDTYNC-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK6/Cyclin D1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 471.67, ALogP 6.53, HBA 4, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK6/Cyclin D1
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CNC(=O)NC3)cc2C2=CCCCC2)n1
InChIKey: ZQYZMMAMCNNEQG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P07141
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 μL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 Î¼M SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 μL of 50 mM EDTA before the start of the reaction. The plates were covered and incubated at room temperature for 80 min. Reactions were stopped by addition of 1.2 μL of 50 mM EDTA. Each well then received 10 μL of a 1:1:3 mixture of 10× anti-phosphotyrosine antibody, 10× PTK green tracer, and FP dilution buffer, respectively (Cat. #P2837, Invitrogen, Carlsbad, Calif.). The plates were covered, incubated for 30 min at room temperature, and the fluorescence polarization was read on an Analyst plate reader (Molecular Devices). Instrument settings were: 485 nm excitation, 530 nm emission, with a 505 nm cut-off filter; Z height: middle of well; G factor: 0.93. Under these conditions, the fluorescence polarization values for positive and negative controls were approximately 290 and 160, respectively, and were used to define 100% and 0% inhibition of the CSF-1R reaction.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.45, ALogP 2.89, HBA 4, HBD 4, PSA 122.7, QED 0.64
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NCCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)n1
InChIKey: XAKSMNLUDFMOHZ-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 by SPA heteropolymeric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 500.97, ALogP 3.5, HBA 8, HBD 3, PSA 160.09, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1
InChIKey: DMQVPFOEMJYGEC-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 by SPA heteropolymeric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 413.53, ALogP 4.83, HBA 6, HBD 1, PSA 74.07, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br
InChIKey: UFZKXRFAXDLHOV-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 by SPA heteropolymeric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.42, ALogP 5.6, HBA 6, HBD 1, PSA 74.07, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccccc3)CC2)ncc1Br
InChIKey: RJOOKMMKGISVIY-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 by SPA heteropolymeric assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 478.39, ALogP 5.6, HBA 6, HBD 1, PSA 74.07, QED 0.51
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccccc3)C2)ncc1Br
InChIKey: GEDMPRKAYRJRKP-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 by SPA heteropolymeric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.37, ALogP 5.21, HBA 6, HBD 1, PSA 74.07, QED 0.56
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)ncc1Br
InChIKey: IUFDRXISCFFTSS-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 by SPA heteropolymeric assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 526.87, ALogP 6.25, HBA 6, HBD 1, PSA 74.07, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1
InChIKey: HIJMSZGHKQPPJS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TbetaR-1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.53, ALogP 5.71, HBA 5, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)ncc1Br
InChIKey: NVZCDOLEPUQGGF-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 by SPA heteropolymeric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 517.43, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C#N)c3)CC2)ncc1Br
InChIKey: SVFUFLWHAVXRLA-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 by SPA heteropolymeric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 517.43, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)ncc1Br
InChIKey: QLLSKLPCLTYSAW-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 by SPA heteropolymeric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 517.43, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIKey: LPBHCIIMBZNWQE-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 by SPA heteropolymeric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 491.62, ALogP 4.24, HBA 8, HBD 1, PSA 108.21, QED 0.52
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccsc1
InChIKey: ARMHOYQEFMZUND-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant histidine-tagged ALK (103-1459) expressed in Sf9 cells by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 376.47, ALogP 4.11, HBA 7, HBD 1, PSA 103.56, QED 0.53
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccsc1
InChIKey: IGWMATWUOJUJRZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant histidine-tagged ALK (103-1459) expressed in Sf9 cells by ELISA
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 410.91, ALogP 4.76, HBA 7, HBD 1, PSA 103.56, QED 0.48
Compound (SMILES): N#Cc1c(SCc2ccc(F)cc2)nc2c(c1-c1cccs1)CCCC2
InChIKey: FJAGVGBQBVTRAB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant histidine-tagged ALK (103-1459) expressed in Sf9 cells by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.51, ALogP 5.99, HBA 4, HBD 0, PSA 36.68, QED 0.52
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: CVEOFOQULTXCSE-NVNXTCNLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST-His-tagged c-KIT (544 to 976 amino acids) D816V mutant (unknown origin) expressed in Sf9 insect cells using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [33P-gamma]ATP addition and subsequent inhibition for 2 hrs by radiometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 268.27, ALogP 3.02, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): N#Cc1c(SCc2ccccc2)nc2c(c1-c1cccs1)CCCC2
InChIKey: CKRPTIHHOUSNTN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant histidine-tagged ALK (103-1459) expressed in Sf9 cells by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 362.52, ALogP 5.85, HBA 4, HBD 0, PSA 36.68, QED 0.55
Compound (SMILES): OCC[C@H]1Cc2ccccc2C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: FRJOSMBCEYLCCL-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 343.51, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): OCC[C@@H]1Cc2ccccc2C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: FRJOSMBCEYLCCL-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 343.51, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): OCC[C@H]1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: TUFFDFRXRYJTGB-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.52, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIKey: NYXUAFLMUQAJPS-AYGLBTBXSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 1021.18
Compound (SMILES): COc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: QQWDRGLVAXVWSS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.41, ALogP 4.32, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine xanthine oxidase assessed as enzyme-inhibitor complex
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
InChIKey: IIMZFSAVKIVVHG-PPKJMBTNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-lipoxygenase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 410.6, ALogP 7.16, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: AHYIQKYLWZRVTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCOCC4)cc3)sc12
InChIKey: VOHBXKQITRPFQM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.56, ALogP 3.4, HBA 7, HBD 1, PSA 101.07, QED 0.58
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCCCC4)cc3)sc12
InChIKey: UUQDXDINAPCENI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.59, ALogP 4.56, HBA 6, HBD 1, PSA 91.84, QED 0.56
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cccn4)cc3)sc12
InChIKey: DCTGLEXAQPOGSB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.51, ALogP 4.12, HBA 7, HBD 1, PSA 89.35, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cnnn4)cc3)sc12
InChIKey: MUHRVLKUZLOTCU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.49, ALogP 2.91, HBA 9, HBD 1, PSA 115.13, QED 0.49
Compound (SMILES): C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: GMBQZIIUCVWOCD-WWASVFFGSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 416.65, ALogP 5.79, HBA 3, HBD 1, PSA 38.69, QED 0.54
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: CYZQWEFZTAKFND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4ccnc4)cc3)sc12
InChIKey: HBQYNPRCIYIAKY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.51, ALogP 4.12, HBA 7, HBD 1, PSA 89.35, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN4CCCC4=O)cc3)sc12
InChIKey: DLTPQCCVNJKPLX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.56, ALogP 4.05, HBA 6, HBD 1, PSA 91.84, QED 0.57
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN(C)S(C)(=O)=O)cc3)sc12
InChIKey: BRNRRMOSNLXPPS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.61, ALogP 3.32, HBA 7, HBD 1, PSA 108.91, QED 0.52
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)sc12
InChIKey: SVHRQWMVLCYEQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.55, ALogP 3.3, HBA 7, HBD 2, PSA 117.7, QED 0.56
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc12
InChIKey: UNLGWYRVPNGNSX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.48, ALogP 3.72, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C#N)cc3)sc12
InChIKey: WJTHCQYQRQIGRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 394.46, ALogP 3.8, HBA 6, HBD 1, PSA 95.32, QED 0.71
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(S(C)(=O)=O)cc3)sc12
InChIKey: JIBPVUZCHLCLJB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.54, ALogP 3.33, HBA 7, HBD 1, PSA 105.67, QED 0.62
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: ANZFBALHOWVGKN-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.4, ALogP 4.03, HBA 6, HBD 2, PSA 96.95, QED 0.55
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c(OC)c1
InChIKey: VFTQMEMIHPBYLO-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 417.42, ALogP 4.04, HBA 7, HBD 2, PSA 106.18, QED 0.51
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c1
InChIKey: ZUULNQQNTCHGJQ-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.42, ALogP 4.04, HBA 7, HBD 2, PSA 106.18, QED 0.51
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2cccc(C)n2)cc1OC
InChIKey: FLCMSIBUTPDBOT-LCUIJRPUSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.45, ALogP 4.34, HBA 7, HBD 2, PSA 106.18, QED 0.49
Compound (SMILES): O=C1C=CCC(/C=C/c2ccccc2)O1
InChIKey: RLGHFVLWYYVMQZ-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 200.24, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: HHAUAECIUWZNID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.44, ALogP 4.07, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): COc1ccc(N(C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: NOVSCPBZVDJFFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.41, ALogP 3.68, HBA 5, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): COc1ccc(NC(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: BAHHPLVRJISHAN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.38, ALogP 3.65, HBA 5, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(C(F)(F)F)c4)c3)sc12
InChIKey: CEABWOSUDRMZCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.53, ALogP 5.19, HBA 7, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
InChIKey: PSNVIISERJCVSC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.53, ALogP 4.31, HBA 7, HBD 1, PSA 89.35, QED 0.44
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccccc1
InChIKey: BHKPHCKISVSDGV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 249.27, ALogP 3.45, HBA 3, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2CN(c2ncc4ccc(F)cc4n2)CC3)c1
InChIKey: NWJKCXUCJNGHMP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CCC(C2)N3c2ncc3ccc(F)cc3n2)c1
InChIKey: LYSXRGSKWCNKHT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: SXVKIMCWFQAXPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.25, ALogP 2.3, HBA 5, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: SGRNBEGQBHHKMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 500.4
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1
InChIKey: HOYBQVJXWRSLLT-FXAWDEMLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 457.51, ALogP 3.4, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1
InChIKey: HOYBQVJXWRSLLT-XLIONFOSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.51, ALogP 3.4, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3CC[C@H]2CN3c2ncc3ccc(F)cc3n2)c1
InChIKey: VLRGMTITSWMHEW-PMACEKPBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CC[C@@H]2CN3c2ncc3ccc(F)cc3n2)c1
InChIKey: VLRGMTITSWMHEW-WOJBJXKFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CCN3c2ncc3ccc(F)cc3n2)c1
InChIKey: DVESWXHEJYNRLH-WOJBJXKFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2CCN3c2ncc3ccc(F)cc3n2)c1
InChIKey: DVESWXHEJYNRLH-PMACEKPBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C(c1ccc(Oc2cccc(F)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: TYYPWLNLMMRCKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: IQOWHZHNGJXGHG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): N#Cc1cccc(Oc2ccc(C(=O)N3CCCN(C4CCC4)CC3)cn2)c1
InChIKey: WWZNPNMHGHEVNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 376.46, ALogP 3.45, HBA 5, HBD 0, PSA 69.46, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: RJCAOGYBDXETJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12
InChIKey: CPBGMRFHFZVCLS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.44, ALogP 2.66, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WVNNVFIQARDNCG-SXACLTSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1381.65
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VEMKPSHWNYIGPG-OHNIKRKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1507.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIKey: YCEIOOXEUSAMIZ-RUJSPISNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1385.94
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: OYHTUAKSBPLZSH-LTIDWATBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1358.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: YDLLMSIGAKQIBS-KENXXWGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1408.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-XDVIOIQHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1419.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZUUGDHAKGUQZKD-IDLZVHLMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1457.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZZVLKHHSRQKCEV-DVZSIOPJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1507.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AHRZYQWKXXBNHK-UGUSKUCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1535.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JMDKMESJXNSGPX-PVDMSZGWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1478.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NENKRICCIWXRGU-KGPNUUHGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1450.67
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: HMNMEBGQBBJDKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 420.34, ALogP 4.88, HBA 4, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=C(c1ccc(Oc2cccc(Cl)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: HWQIIVFZLJEVAL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCN(C)CC4)cc3)sc12
InChIKey: BOVYXBFNECREEB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.61, ALogP 3.32, HBA 7, HBD 1, PSA 95.08, QED 0.56
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N(C)CCOC)cc3)sc12
InChIKey: UCBVQPRPUKKIOI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.58, ALogP 3.65, HBA 7, HBD 1, PSA 101.07, QED 0.5
Compound (SMILES): c1ccc(CC2CNCCN2c2ccc3[nH]ncc3c2)cc1
InChIKey: BLEJWKMRQPRJHY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 292.39, ALogP 2.58, HBA 3, HBD 2, PSA 43.95, QED 0.78