lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)cc1
InChIKey: RKCAMRCDULMSHK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)cc1
InChIKey: UQESBGWHJZQQAM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O
InChIKey: OYKRHXHJPJWNMX-KOSHJBKYSA-N
Target: Elongation factor 1-alpha 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P68104
Assay: Binding affinity to eEF1A1 expressed in human MDA-MB-231 cells using 1 uM biotinylated compound immobilized on streptavidin sensor chip by surface plasmon resonance method
Measurement: Kd = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 548.64, ALogP 5.38, HBA 7, HBD 3, PSA 157.57, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIKey: FUNHEVBLXUQXLG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.44, ALogP 3.79, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: ZMVCPWQWTYDCHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 929.18, ALogP 7.75, HBA 16, HBD 0, PSA 129.76, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: JJIBAQPGIKFZRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 985.29, ALogP 8.61, HBA 16, HBD 0, PSA 129.76, QED 0.04
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: CLZFBRKWSABTPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1013.34
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCCc1cn(CCCCCCCCCCn2cc(CCCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: KGEGCSUUIDNIBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1041.4
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCOCCOCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: LQTCRFLMOJHQHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 933.12, ALogP 5.44, HBA 18, HBD 0, PSA 148.22, QED 0.07
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: ZUGNJYHFOIGGOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 989.23, ALogP 6.31, HBA 18, HBD 0, PSA 148.22, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCOCCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: XPOOQWFDTCQYTN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1033.28
Compound (SMILES): CCCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: DXCOQJVYSXJFAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465.6, ALogP 4, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCC(O)CO)C(C)(C)CCC1
InChIKey: FXQZICWUGFILLR-DZBDEXCTSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at His-tagged recombinant human sRBP expressed in Escherichia coli BL21(DE3) assessed as disruption of ROH-sRBP-TTR protein interaction after 2 hr by TR-FRET assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.54, ALogP 3.99, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): CCCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: CSXDCXKRVCLDQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 493.65, ALogP 4.43, HBA 8, HBD 0, PSA 64.88, QED 0.33
Compound (SMILES): CCCCn1cc(CCCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: SVCSCOQWJKNMQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 507.68, ALogP 4.82, HBA 8, HBD 0, PSA 64.88, QED 0.29
Compound (SMILES): CCOCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: YOQUNJDFYTYTTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 481.6, ALogP 3.23, HBA 9, HBD 0, PSA 74.11, QED 0.37
Compound (SMILES): CCOCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: WFNJZMXOSUJROE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.65, ALogP 3.67, HBA 9, HBD 0, PSA 74.11, QED 0.3
Compound (SMILES): CCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: RRSNTPLBDRZYRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 658.89, ALogP 6.21, HBA 11, HBD 0, PSA 95.59, QED 0.1
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: CAQUTUYOOHXKBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 893.19, ALogP 7.03, HBA 15, HBD 0, PSA 120.53, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(C5CCCCC5)CC4)cc3OC)nn2)nn1
InChIKey: PTGSXEXRDSETGR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 961.31, ALogP 8.73, HBA 15, HBD 0, PSA 120.53, QED 0.04
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCc1ccccc1
InChIKey: FBHZWMCHPUGZRM-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.36, ALogP 2.37, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCc1ccc2c(c1)OCO2
InChIKey: YCUFFCKRBVGCAI-NSIKDUERSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.37, ALogP 2.1, HBA 7, HBD 1, PSA 81.62, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc(O)cc1
InChIKey: MMWGSUYGZVUNCC-ZSOIEALJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.34, ALogP 2.4, HBA 6, HBD 2, PSA 83.39, QED 0.65
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: OZGASTZOHHWYOH-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 351.36, ALogP 2.7, HBA 6, HBD 1, PSA 72.39, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc2c(c1)OCO2
InChIKey: BSRSIUKJQSEGFR-MLPAPPSSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 2.42, HBA 7, HBD 1, PSA 81.62, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc2c(c1)OCCO2
InChIKey: AMAGLSOYOINTBJ-ZSOIEALJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 379.37, ALogP 2.47, HBA 7, HBD 1, PSA 81.62, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1C
InChIKey: LOZCTJFVVWWJQE-WQLSENKSSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 1.88, HBA 6, HBD 1, PSA 72.39, QED 0.8
Compound (SMILES): CCCNC1=N/C(=C\c2ccccc2O)C(=O)N1C
InChIKey: IHKPHJVJQJQFDE-LUAWRHEFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 1.56, HBA 4, HBD 2, PSA 64.93, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc(Br)cc2)C(=O)N1C
InChIKey: AXGOMSKWSVKSPC-XFXZXTDPSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.21, ALogP 2.62, HBA 3, HBD 1, PSA 44.7, QED 0.87
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCC
InChIKey: HKVROFXUORCBNY-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 315.37, ALogP 2.36, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): O=C1NC(NCC2CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: NNLAIIGSWMAAOG-WZUFQYTHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 285.3, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.82
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): C[C@H]([C@@H]1CCCCN1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PYTZAOWKBPBLJL-OSFZIUFISA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of N-terminal SHH activated pathway in mouse C3H10T1/2 cells assessed as SAG-induced cell differentiation by alkaline phosphatase assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 385.64, ALogP 5.7, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IGIXYXVUVNCJKR-BWSPQERTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 1535.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YQHWSLNEVVWJMG-MCCVLQGJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 1530.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: REDJMWJKGVPBKU-OUMHZCMBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Agonist activity at gastrin receptor in rat AR4-2J cells assessed as intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1658.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UYMDXFFNBAVFHA-YIDBDAGKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 1803.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VOJDPJLNBYWJQM-AWIZLJHQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 1640.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HVYIKIHVWWWQOH-KOXLJWOGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 1786.95
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVFXYVOJPRQVAK-AHHSRBHISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Agonist activity at gastrin receptor in rat AR4-2J cells assessed as intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 2043.21
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: APVXBFBAVQYGRD-ISLYRVAYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of PLA2 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.5, ALogP 5.97, HBA 2, HBD 1, PSA 54.37, QED 0.26
Compound (SMILES): N#C[Se]Cc1ccccc1
InChIKey: WSKWDMOVMQKKQI-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 196.11
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CCCC3)n2C)n(C)c1=O
InChIKey: BBMNPXACGURNQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 15915 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.34, ALogP 0.54, HBA 7, HBD 0, PSA 71.05, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(OCCCc3ccccc3)n2C)n(C)c1=O
InChIKey: AUBFXQRKTWFZBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.37, ALogP 0.98, HBA 7, HBD 0, PSA 71.05, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: JCVDCQUBUORXOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: RZISBMGQTVZYRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CC=CCC3)n2C)n(C)c1=O
InChIKey: LSFNRECFUWLSQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.35, ALogP 0.71, HBA 7, HBD 0, PSA 71.05, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CCCCC3)n2C)n(C)c1=O
InChIKey: BBNKAUMJPWKIPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 306.37, ALogP 0.93, HBA 7, HBD 0, PSA 71.05, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccccc3)n2C)n(C)c1=O
InChIKey: QLZYGYDYCYXHIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 330.34, ALogP 0.43, HBA 8, HBD 0, PSA 80.28, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOCc3ccccc3)n2C)n(C)c1=O
InChIKey: DGRYDLBMVMQPGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 58710 nM (pChEMBL 4.230000019073486)
Descriptors: MW 344.37, ALogP 0.57, HBA 8, HBD 0, PSA 80.28, QED 0.61
Compound (SMILES): CC(C)CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: SZLOOMJZVZHPSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.38, ALogP 1.18, HBA 7, HBD 0, PSA 71.05, QED 0.75
Compound (SMILES): CC(C)CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: AVUUYGRJEZCAIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.33, ALogP 0.4, HBA 7, HBD 0, PSA 71.05, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: XPLFQPMQLCSNFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 364.79, ALogP 1.08, HBA 8, HBD 0, PSA 80.28, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: AAFQEIUAVWYQTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 409.24, ALogP 1.19, HBA 8, HBD 0, PSA 80.28, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GAXHNCKOOPILAX-VQBPFPQJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 2049.11
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)NC(C)(C)C)c1-3
InChIKey: QBLFVLVMLBAUAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.52, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)NC(C)(C)C)c1-3
InChIKey: QBLFVLVMLBAUAE-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.52, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)Nc2cccc4ccccc24)c1-3
InChIKey: GSEIFCYYFLMJKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.57, ALogP 6.98, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)NCc2ccccc2)c1-3
InChIKey: KLYJLIQACDTALL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 412.53, ALogP 5.51, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)NCc2ccccc2)c1-3
InChIKey: KLYJLIQACDTALL-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.53, ALogP 5.51, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCCC2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-JFGZAKSSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCC[C@@H]2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-FYYLOGMGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCC[C@H]2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-JTHBVZDNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(N)c1-3
InChIKey: LKVRAIZDZUXRII-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 278.4, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CC(C)(C)[Si](OC[C@@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1)(c1ccccc1)c1ccccc1
InChIKey: IHZUQZWWKIYBME-WMZHIEFXSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase K96A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 448.6
Compound (SMILES): O=c1ccn([C@H]2C=C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: FNGKTILOSNGWLS-AZGAKELHSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase K96A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 452.51, ALogP 4, HBA 5, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1OC
InChIKey: PSUFQBRCUSJTDO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 399.41, ALogP 4.97, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NCCOCCOCCOCCOC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LQBGBYVNVDOXSM-ZWJNCWGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 1450.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NCCOCCOCCOCCOCCOCCOC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OQMZFBQXIDIBPR-RZYDYOCSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Agonist activity at gastrin receptor in rat AR4-2J cells assessed as intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1538.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZDNJRHSLDRMWEE-LEOHAIRESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK from CCK1 receptor isolated from human tumor tissues
Measurement: IC50 > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 1448.58
Compound (SMILES): CCN(CC)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC2CCCCC2)c2ccccc21
InChIKey: MUEYPSOUIYJFDW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 505.66, ALogP 4.48, HBA 4, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1I
InChIKey: BJRMDAMJOPZBGQ-WYDQCIBASA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of Herpes simplex virus-1 thymidine kinase-mediated phosphorylation of [methyl-3H]dThd at 1 uM after 30 mins by scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 390.08, ALogP -0.97, HBA 6, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Br
InChIKey: ZBQKEEPEYPQFAF-WYDQCIBASA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of Herpes simplex virus-1 thymidine kinase-mediated phosphorylation of [methyl-3H]dThd at 1 uM after 30 mins by scintillation counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 343.08, ALogP -0.81, HBA 6, HBD 3, PSA 104.55, QED 0.65
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Cl
InChIKey: VFMXGFVRNQKMTC-WYDQCIBASA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of Herpes simplex virus-1 thymidine kinase-mediated phosphorylation of [methyl-3H]dThd at 1 uM after 30 mins by scintillation counting
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 298.63, ALogP -0.92, HBA 6, HBD 3, PSA 104.55, QED 0.65
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]c1=O
InChIKey: FKWSSJHRJXJIMZ-ATRFCDNQSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of Herpes simplex virus-1 thymidine kinase-mediated phosphorylation of [methyl-3H]dThd at 1 uM after 30 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.21, ALogP -1.27, HBA 6, HBD 3, PSA 104.55, QED 0.63
Compound (SMILES): C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)CC(=O)NC(=O)[C@H](C(C)C)N3C
InChIKey: SRQGZDMVZJYLRF-DOEKTCAHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of [3H]PDBu binding to PKCbeta-C1A domain peptide
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 435.61, ALogP 4.98, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: OFSGZMLVVWEIEL-PTCKQWLISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.57, ALogP 4.45, HBA 4, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1-c1cnco1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: PPQJNNGPACWMIM-LGWYJFNUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 457.49, ALogP 3.38, HBA 5, HBD 1, PSA 98.99, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: KTUAMYOQSDFRNT-PTCKQWLISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.53, ALogP 3.79, HBA 4, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): O=C(Nc1ccncc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: UWCZAONDTOPWSN-FQCAPJHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 467.53, ALogP 3.79, HBA 4, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1-c1ccc(Cl)cc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: IMGAQUCILNZHKU-PTCKQWLISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.97, ALogP 4.44, HBA 4, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1-c1cccc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: VKKSTFWZGBMPED-PTCKQWLISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.97, ALogP 4.44, HBA 4, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1-c1ccccc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: BHDJYICBLHHMEY-BSJAROSPSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 501.97, ALogP 4.44, HBA 4, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1-c1cccc(C(F)(F)F)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: MMKUQOMGBVUZMS-PTCKQWLISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 535.53, ALogP 4.8, HBA 4, HBD 1, PSA 85.85, QED 0.49
Compound (SMILES): COc1cccc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)C3C2)c1
InChIKey: YAZQRROKGKZZDY-RZVHPXSESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 497.56, ALogP 3.79, HBA 5, HBD 1, PSA 95.08, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: LETJYZXNYCRDPZ-LGWYJFNUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 473.56, ALogP 3.85, HBA 5, HBD 1, PSA 85.85, QED 0.58
Compound (SMILES): Cn1cc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)C3C2)cn1
InChIKey: NQIWBUPDEBOLPX-LGWYJFNUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 471.52, ALogP 2.52, HBA 6, HBD 1, PSA 103.67, QED 0.59
Compound (SMILES): O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: TWMLIINATAHGQX-PDYHCXRVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.51, ALogP 2.91, HBA 5, HBD 1, PSA 90.78, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: YRXJEAOFHUPCBR-SQHAQQRYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 458.52, ALogP 5.76, HBA 3, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)CC2C1
InChIKey: JIYIQLIPEXXMKB-JSEKMOOESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.56, ALogP 4.86, HBA 2, HBD 1, PSA 55.89, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCNCC1
InChIKey: WARQBAZBLABDHF-BPGUCPLFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 448.39, ALogP 3.52, HBA 3, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCNCC1
InChIKey: WFASZPBKHLDUHV-HXUWFJFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 434.37, ALogP 3.13, HBA 3, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): CN1CCC(NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: ZUPXIFLEHOGHDF-OAQYLSRUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 448.39, ALogP 3.47, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CN1CCN(CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: XVDNAPHFUWFPSO-HSZRJFAPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.46, ALogP 3.02, HBA 4, HBD 2, PSA 64.68, QED 0.5
Compound (SMILES): CCCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIKey: OHJDVUZDEXLUBK-GOSISDBHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 393.31, ALogP 3.79, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(NCCCO)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: KUXHAMKNCQITFC-LJQANCHMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 435.35, ALogP 3.25, HBA 3, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: ABHSNXHLVROVOT-DNVJHFABSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 476.45, ALogP 4.25, HBA 3, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WQWVVKJIHZFVMY-WXFUMESZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 502.49, ALogP 4.74, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)C2(c3ccc(Cl)cc3)CC2)C(=O)N[C@H]2CC[C@H](N(C)C)CC2)cc1
InChIKey: VTPSMJSGADIFSS-VDKIKQQVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 498.07, ALogP 4.1, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2(c3ccc(Cl)cc3)CC2)CC1
InChIKey: SPSXNAYVNBCTCW-WXFUMESZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 486.03, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(Cl)cc3)CCC2)CC1
InChIKey: USBNVBFKOBGYCV-UBFVSLLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 516.51, ALogP 5.13, HBA 3, HBD 2, PSA 61.44, QED 0.51