lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CC(C)(C)O)OC3)cc1
InChIKey: SOAONDOGFZWZCO-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 455.56, ALogP 3.03, HBA 7, HBD 3, PSA 108.84, QED 0.61
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC(C)(C)O)OC3)cc1
InChIKey: MGIPTBOLCHDSDN-IVCQMTBJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 469.59, ALogP 3.42, HBA 7, HBD 3, PSA 108.84, QED 0.59
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@@](C)(CC(C)(C)O)OC3)cc1
InChIKey: SOAONDOGFZWZCO-XMMPIXPASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 455.56, ALogP 3.03, HBA 7, HBD 3, PSA 108.84, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: DXTFDOIEUMNMMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 462.57, ALogP 4.04, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: DUYVMDDLFWXUHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.43, ALogP 5.34, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: VGOPWFPTLSPLJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.5, ALogP 3.72, HBA 5, HBD 1, PSA 57.95, QED 0.6
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@@]21C
InChIKey: LXNMRBHGHQWYSQ-PLNCUQKMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Activation of GSK-3beta in HEK293 cells assessed as suppression of TCF/beta-catenin transcriptional activity after 24 hrs by SuperTOPFlash reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.61, ALogP 5.04, HBA 5, HBD 0, PSA 69.67, QED 0.43
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1
InChIKey: YNDIAUKFXKEXSV-CRYLGTRXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 360.43, ALogP 3.68, HBA 5, HBD 1, PSA 52.61, QED 0.59
Compound (SMILES): Cn1c(N2CCN(CCCN3c4ccccc4COc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: FEHNLVPCVHLEHQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.58, ALogP 2.02, HBA 9, HBD 1, PSA 100.25, QED 0.54
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4COc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: ITNVSKVARAVDNB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 519.6, ALogP 2.42, HBA 9, HBD 1, PSA 100.25, QED 0.53
Compound (SMILES): Cn1c(N2CCN(CCCN3c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: GUYGSIXDIXLGLA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 519.6, ALogP 1.95, HBA 9, HBD 1, PSA 100.25, QED 0.51
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: SNSVDJAVYWDAAX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 533.63, ALogP 2.34, HBA 9, HBD 1, PSA 100.25, QED 0.49
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1CO2
InChIKey: DMMAFYCLHWGPBF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 547.66, ALogP 2.9, HBA 9, HBD 1, PSA 100.25, QED 0.48
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4COc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: XURYOEGYBXTQTO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 561.68, ALogP 3.08, HBA 9, HBD 1, PSA 100.25, QED 0.47
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4cc(C(=O)O)ccc4COc4ccccc43)CC2)cc(=O)n(C)c1=O
InChIKey: YAMCEGJVTDPCJX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 519.6, ALogP 2.42, HBA 9, HBD 1, PSA 100.25, QED 0.53
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4CCc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: QQXGHFOKGJXCOQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 517.63, ALogP 2.62, HBA 8, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4CCc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: BDOFZYNAHBHVET-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 531.66, ALogP 2.55, HBA 8, HBD 1, PSA 91.02, QED 0.5
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4CCc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: DVZWFDDQIOLGDS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 559.71, ALogP 3.29, HBA 8, HBD 1, PSA 91.02, QED 0.48
Compound (SMILES): Cn1c(N2CCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: NIKHLOHBEKSSNM-NYAPKIOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 516.6, ALogP 2.25, HBA 8, HBD 1, PSA 97.01, QED 0.54
Compound (SMILES): Cn1c(N2CCN(CC/C=C3\c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: NIKHLOHBEKSSNM-LIMNOBDPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 516.6, ALogP 2.25, HBA 8, HBD 1, PSA 97.01, QED 0.54
Compound (SMILES): Cn1c(N2CCCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: ODFDIJBCTCNYMX-OPVMPGTRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 530.63, ALogP 2.64, HBA 8, HBD 1, PSA 97.01, QED 0.52
Compound (SMILES): Cn1c(N2CCN(CC/C=C3/c4ccccc4COc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: XCIDTTYEFDTNFF-UYOCIXKTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 502.57, ALogP 2.32, HBA 8, HBD 1, PSA 97.01, QED 0.57
Compound (SMILES): Cn1c(N2CCCN(CC/C=C3/c4ccccc4COc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: BPDWWCSMAZGENY-AQHIEDMUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 516.6, ALogP 2.71, HBA 8, HBD 1, PSA 97.01, QED 0.56
Compound (SMILES): Cn1c(N2CCN(CC/C=C3/c4ccccc4CCc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: WNMOZKUIGRNEMN-JAHAZDFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 514.63, ALogP 2.45, HBA 7, HBD 1, PSA 87.78, QED 0.54
Compound (SMILES): Cn1c(N2CCCN(CC/C=C3/c4ccccc4CCc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: QUPFMAXRMLKPQC-WMDMUMDLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 528.65, ALogP 2.84, HBA 7, HBD 1, PSA 87.78, QED 0.53
Compound (SMILES): Cn1c(N2CCCN(CC/C=C3/c4ccccc4CCc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: SPYSLLTXIWIQNL-MWYAZZEHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.63, ALogP 2.91, HBA 7, HBD 1, PSA 87.78, QED 0.56
Compound (SMILES): CC(=O)NCCC1=CCc2ccc3c(c21)CCO3
InChIKey: ZESOQCVBGGCKFO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 243.31, ALogP 2.09, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CC(=O)NCCC1=C(C(C)C)Cc2ccc3c(c21)CCO3
InChIKey: DXVLITMLFLDQRO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 285.39, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCC(=O)NCCC1=C(C(C)C)Cc2ccc3c(c21)CCO3
InChIKey: HVPNOUBTPAPTDK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 299.41, ALogP 3.5, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(C)C1=C(CCNC(=O)C2CC2)c2c(ccc3c2CCO3)C1
InChIKey: YWDAYXLSFSLOML-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 311.43, ALogP 3.5, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(C)C1=C(CCNC(=O)C(F)(F)F)c2c(ccc3c2CCO3)C1
InChIKey: AGOKJHZXFUZZRR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 339.36, ALogP 3.66, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCNC(=O)NCCC1=C(C(C)C)Cc2ccc3c(c21)CCO3
InChIKey: PFOHDTDZXVWCBT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 314.43, ALogP 3.3, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CC(=O)NCCC1=C(Cc2ccccc2)Cc2ccc3c(c21)CCO3
InChIKey: VDWZKXTUDKKGJA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 333.43, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(=O)NCCC1=C(CC2CCCCC2)Cc2ccc3c(c21)CCO3
InChIKey: MMMAALHYEKMNHU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 339.48, ALogP 4.43, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(=O)NCCC1=C(Cc2ccsc2)Cc2ccc3c(c21)CCO3
InChIKey: YGDNNDGJMINIGX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 339.46, ALogP 3.76, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(=O)NCCC1=C(Br)Cc2ccc3c(c21)CCO3
InChIKey: YIGVMRLEISNPLF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 322.2, ALogP 2.81, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CC(=O)NCCC1=C(c2cccnc2)Cc2ccc3c(c21)CCO3
InChIKey: QYFZRIVETVFWFY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 320.39, ALogP 3.01, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccccc1C1=C(CCNC(C)=O)c2c(ccc3c2CCO3)C1
InChIKey: DRPPDGLAVDHCKT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 349.43, ALogP 3.62, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1cccc(C2=C(CCNC(C)=O)c3c(ccc4c3CCO4)C2)c1
InChIKey: QJYZZZMBUAEWOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 349.43, ALogP 3.62, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1ccc(C2=C(CCNC(C)=O)c3c(ccc4c3CCO4)C2)cc1
InChIKey: CABJAVHFDRCPIL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 349.43, ALogP 3.62, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC(=O)NCCC1=C(c2ccccc2OC(C)C)Cc2ccc3c(c21)CCO3
InChIKey: YXIYHVCEIJOWOH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 377.48, ALogP 4.4, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC(=O)NCCC1=C(c2cccc(C(C)C)c2)Cc2ccc3c(c21)CCO3
InChIKey: VERILOROOMDMCV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor assessed as inhibition constant
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 361.49, ALogP 4.74, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)NCCC1=C(c2ccc(C(C)(C)C)cc2)Cc2ccc3c(c21)CCO3
InChIKey: HGMZZYFYERWUDL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 375.51, ALogP 4.91, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(=O)NCCC1=C(c2csc3ccccc23)Cc2ccc3c(c21)CCO3
InChIKey: FCGPIMDMDIPLSK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 375.49, ALogP 4.83, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): COc1ccc2oc(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: CSQTYZHHBNDDMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced recruitment of beta-arrestin-2 after 90 mins by beta-galactosidase assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 455.53, ALogP 3.73, HBA 6, HBD 1, PSA 67.18, QED 0.53
Compound (SMILES): COc1ccc2oc(C(=O)NCCC(F)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: TXDNMFSXILPGFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.39, ALogP 5.03, HBA 5, HBD 1, PSA 57.95, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: JLMZACVBNICYMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 424.52, ALogP 3.46, HBA 4, HBD 2, PSA 60.6, QED 0.58
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: VIHBCLOGDPFGGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced recruitment of beta-arrestin-2 after 90 mins by beta-galactosidase assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 463.38, ALogP 4.75, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: QULJKIQETSQZKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.59, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: GTBCNDPVHSBZNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 512.46, ALogP 5.84, HBA 3, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: DSOWHOSHPUSGFM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced recruitment of beta-arrestin-2 after 90 mins by beta-galactosidase assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 441.57, ALogP 4.19, HBA 5, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: LIJLYDMKDQLIKS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced recruitment of beta-arrestin-2 after 90 mins by beta-galactosidase assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 480.44, ALogP 5.49, HBA 4, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: XUBVWPDKERMCAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced recruitment of beta-arrestin-2 after 90 mins by beta-galactosidase assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.55, ALogP 3.47, HBA 5, HBD 2, PSA 69.83, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: WBGWXELVCBHOMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 493.41, ALogP 4.76, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: CNIUTIHLBNEOKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 474.41, ALogP 5.43, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1csc2ccccc12
InChIKey: VHLUWRVNDLKEND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.68, ALogP 5.72, HBA 5, HBD 0, PSA 18.95, QED 0.35
Compound (SMILES): CCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1csc2ccccc12
InChIKey: JHMYLCCZLFZGNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 490.54, ALogP 7.02, HBA 4, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: HUKSBDBJOJSVHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 483.7, ALogP 6.08, HBA 4, HBD 0, PSA 18.95, QED 0.24
Compound (SMILES): CCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: PMHUNJLVEGNLQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 522.56, ALogP 7.38, HBA 3, HBD 0, PSA 9.72, QED 0.2
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1ccc2ccccc2c1
InChIKey: PLFUSXITMGZVCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.65, ALogP 5.66, HBA 4, HBD 0, PSA 18.95, QED 0.35
Compound (SMILES): CCCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2ccccc2c1
InChIKey: IEYDEPWJEHAEPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 484.52, ALogP 6.96, HBA 3, HBD 0, PSA 9.72, QED 0.29
Compound (SMILES): OC(CCNCc1ccc2c(c1)Cc1ccccc1-2)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: VLTGPTYNYZEWJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 496.48, ALogP 5.23, HBA 4, HBD 2, PSA 38.74, QED 0.33
Compound (SMILES): FC(CCNCc1ccc2c(c1)Cc1ccccc1-2)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: FVIINRQKSXAKLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 498.47, ALogP 6.2, HBA 3, HBD 1, PSA 18.51, QED 0.29
Compound (SMILES): CN(CCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: QJIHBQHUALITFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 510.51, ALogP 5.57, HBA 4, HBD 1, PSA 29.95, QED 0.34
Compound (SMILES): CN(CCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: KROSHEKWTTXFGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 512.5, ALogP 6.55, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1csc2ccccc12
InChIKey: DCFGDYDTTWPOBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.45, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)C1(C(=N)N)CC1.Cl
InChIKey: WZGZTKURNTYRRF-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 323.53, ALogP 4.52, HBA 2, HBD 3, PSA 78.97, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)C1(C(=N)N)CC1.Cl
InChIKey: FLZRHVDSSQQWGE-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 351.58, ALogP 5.3, HBA 2, HBD 3, PSA 78.97, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)C1(C(=N)N)CC1.Cl
InChIKey: IONDAZMNZLZCQG-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.63, ALogP 6.08, HBA 2, HBD 3, PSA 78.97, QED 0.14
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCOCc3ccccc3)cc2)CC1
InChIKey: DKJOMRSYKZPXPQ-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.56, ALogP 5.05, HBA 3, HBD 3, PSA 88.2, QED 0.25
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCCCc3ccccc3)cc2)CC1
InChIKey: YCQGOORUHDLCTJ-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.59, ALogP 5.86, HBA 2, HBD 3, PSA 78.97, QED 0.22
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCCc3ccccc3)cc2)CC1
InChIKey: DYMNRRDHZKLJBC-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.56, ALogP 5.47, HBA 2, HBD 3, PSA 78.97, QED 0.25
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCOCC3CCCCC3)cc2)CC1
InChIKey: JWCIGLRNJJXBOA-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.58, ALogP 5.04, HBA 3, HBD 3, PSA 88.2, QED 0.26
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1
InChIKey: USJVUDAZWXZSSN-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.61, ALogP 5.43, HBA 3, HBD 3, PSA 88.2, QED 0.23
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCCOCC3CCCCC3)cc2)CC1
InChIKey: TVYDWCDBDYWRRW-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.63, ALogP 5.82, HBA 3, HBD 3, PSA 88.2, QED 0.2
Compound (SMILES): Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCOCC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: FDTDFEOQPURIPG-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 465.68, ALogP 6.07, HBA 3, HBD 3, PSA 88.2, QED 0.19
Compound (SMILES): Cl.N=C(N)C1(C(=O)NCCCCCCCCCCOCC2CCCCC2)CC1
InChIKey: MONAIDLXOPLJNS-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.59, ALogP 4.54, HBA 3, HBD 3, PSA 88.2, QED 0.22
Compound (SMILES): Cl.N=C(N)C1(C(=O)NCCCCCCCCCCOCC2CCCC2)CC1
InChIKey: WXRMVOXTHDTPIW-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 365.56, ALogP 4.15, HBA 3, HBD 3, PSA 88.2, QED 0.23
Compound (SMILES): Cl.N=C(N)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1
InChIKey: XANMGMLOABWIBD-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.61, ALogP 4.97, HBA 3, HBD 3, PSA 88.2, QED 0.24
Compound (SMILES): Cl.N=C(N)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCC3)cc2)CC1
InChIKey: WRLQJSYEZACZRV-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.58, ALogP 4.58, HBA 3, HBD 3, PSA 88.2, QED 0.26
Compound (SMILES): CCCCOCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CC2)cc1.Cl
InChIKey: GPCOAFSYTHEVRX-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.54, ALogP 4.19, HBA 3, HBD 3, PSA 88.2, QED 0.26
Compound (SMILES): CCCCCCCCCCCOc1ccc(C(=O)NC2(C(=N)N)CC2)cc1.Cl
InChIKey: WKDJMRRLFRKFQD-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.54, ALogP 4.79, HBA 3, HBD 3, PSA 88.2, QED 0.25
Compound (SMILES): Cl.N=C(N)C1(NC(=O)CCCCCCCCCCOCC2CCCCC2)CC1
InChIKey: OCAAANBKCJCZTE-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 379.59, ALogP 4.68, HBA 3, HBD 3, PSA 88.2, QED 0.22
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CCC2)cc1.Cl
InChIKey: PJDAPCUEWPQLMM-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.6, ALogP 5.74, HBA 2, HBD 3, PSA 78.97, QED 0.22
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2C(=N)N)cc1.Cl
InChIKey: DZJFOZAYJQCRHK-FTBISJDPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.6, ALogP 5.69, HBA 2, HBD 2, PSA 70.18, QED 0.26
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@@H]2C(=N)N)cc1.Cl
InChIKey: DZJFOZAYJQCRHK-VZYDHVRKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.6, ALogP 5.69, HBA 2, HBD 2, PSA 70.18, QED 0.26
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1
InChIKey: RWQFBLKSIWKPDJ-JIDHJSLPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.63, ALogP 5.32, HBA 3, HBD 2, PSA 79.41, QED 0.27
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCCCC2CCCCC2)cc1
InChIKey: FOMDCYKVSBQNKN-UQIIZPHYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 425.66, ALogP 6.47, HBA 2, HBD 2, PSA 70.18, QED 0.23
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-XXBNENTESA-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 membranes after 150 mins
Measurement: Ki = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-WMZHIEFXSA-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 membranes after 150 mins
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccccc2)CC1
InChIKey: UNOGZCNQPVUIQG-OFNKIYASSA-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 membranes after 150 mins
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.47, ALogP 3.1, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccccc2)CC1
InChIKey: UNOGZCNQPVUIQG-NZQKXSOJSA-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 membranes after 150 mins
Measurement: Ki = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.47, ALogP 3.1, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1C2C=C(c3ccc(Cl)cc3)CC1CC2
InChIKey: ZVHCIKGTRQHMOV-MEOUNUOGSA-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 membranes after 150 mins
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.94, ALogP 5.09, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1C2C=C(c3ccc(Cl)cc3)CC1CC2
InChIKey: ZVHCIKGTRQHMOV-XSRURWLHSA-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 membranes after 150 mins
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.94, ALogP 5.09, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)CCCCCCCCCCOCC1CCCCC1
InChIKey: BUVJDEDXHQJGDR-BOXHHOBZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.62, ALogP 5.02, HBA 3, HBD 2, PSA 79.41, QED 0.25
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)c[nH]2)cc1
InChIKey: ZPYNQFSHGHZMAL-SNYZSRNZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.63, ALogP 5.8, HBA 3, HBD 3, PSA 98.86, QED 0.3
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1
InChIKey: LJJCBAJFIJWQEN-SNYZSRNZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 470.62, ALogP 6.06, HBA 4, HBD 2, PSA 96.21, QED 0.32
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)cs2)cc1
InChIKey: QZYNKVNLISRZJT-SNYZSRNZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 486.69, ALogP 6.53, HBA 4, HBD 2, PSA 83.07, QED 0.29
Compound (SMILES): CC=CCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IMEAZPZIQNSCGN-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea-pig ileum
Measurement: Kd = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 223.28, ALogP 1.64, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): C=CCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: HSGBJOHWSGWTQR-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 223.28, ALogP 1.64, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): CC/C=C/CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IJPYUEUXCRTVKI-PGFQXXJOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 237.3, ALogP 2.03, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): CC/C=C\CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IJPYUEUXCRTVKI-WQMAPKSTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea-pig ileum
Measurement: Kd = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 237.3, ALogP 2.03, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): C=CCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: MXIQLTHVVRPNEO-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 237.3, ALogP 2.03, HBA 3, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): CCC/C=C/CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: JNPDXGCZADLGRM-WCNLUQOZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 251.33, ALogP 2.42, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): CC/C=C/CCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: AYSYMQDIHCDWDY-PGFQXXJOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 251.33, ALogP 2.42, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): O=C(NCCC1=CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IUCGLNGAPACLER-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea-pig ileum
Measurement: Kd = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 277.37, ALogP 2.96, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: SKJBWAHTXSUDAD-NFHGVENMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.42, ALogP 3.76, HBA 3, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): O=C(NCCC1CC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: ZIZGQURJLNOICB-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): O=C(NCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: FQBGGRRSQOMUKR-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells after 60 mins by gamma counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): O=C(NCCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: ZONNCXZCRDJUSI-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea-pig ileum
Measurement: Kd = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 293.41, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C(NCCCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: YHDWHLOICXDGMZ-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity against histamine H3 receptor in guinea pig ileum assessed as inhibition of electrically-evoked twitches after 30 mins in presence of (R)-alpha-methyl-histamine
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 307.44, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1
InChIKey: ATHWOBRNXTYZEM-BJMVGYQFSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CNc1ccc(-c2nc3ccc(F)cc3s2)cc1
InChIKey: QLWFXLJVGCECSV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]TZDM from amyloid beta (1 to 42) aggregates in Alzheimer's disease-human brain homogenate after 3 hrs by gamma counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 258.32, ALogP 4.14, HBA 3, HBD 1, PSA 24.92, QED 0.75