lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-KFKAGJAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)N1C[C@H]2[C@@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-MNEFBYGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@@H]2[C@@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-FFZOFVMBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-AHRSYUTCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4[nH]cc(CCNC(C)=O)c4c3)cc12
InChIKey: GNQUIGRVFLTMRQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 501.63, ALogP 4.92, HBA 4, HBD 3, PSA 92.45, QED 0.23
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4c(c3)C(CCNC(C)=O)CCC4)cc12
InChIKey: DNGCHGMDDOPAPX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 516.68, ALogP 5.7, HBA 4, HBD 2, PSA 76.66, QED 0.29
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)C5CC5)c4c3)cc12
InChIKey: QPAZQLWMHNVGQU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 538.69, ALogP 5.98, HBA 4, HBD 2, PSA 76.66, QED 0.19
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)c5ccco5)c4c3)cc12
InChIKey: JPSYHUKTMCNWPA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 564.68, ALogP 6.48, HBA 5, HBD 2, PSA 89.8, QED 0.15
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: BQKSAYBFUIEOBO-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.9, ALogP 5.24, HBA 4, HBD 1, PSA 52.9, QED 0.73
Compound (SMILES): CCC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-PWIZWCRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@H]2[C@@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-UXPWSPDFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C=CCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: BWDFKJLWRRJJBS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.69, ALogP 6.14, HBA 4, HBD 2, PSA 76.66, QED 0.14
Compound (SMILES): O=C(NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)C5CC5)c4c3)cc12)C1CC1
InChIKey: KKWICWHNAORVMJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 564.73, ALogP 6.37, HBA 4, HBD 2, PSA 76.66, QED 0.16
Compound (SMILES): C=CCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)CC=C)c4c3)cc12
InChIKey: OLKIGINISJLZQG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 564.73, ALogP 6.7, HBA 4, HBD 2, PSA 76.66, QED 0.11
Compound (SMILES): COC(=O)Cc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: BIDDLRZUESRXIV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 499.61, ALogP 5.63, HBA 5, HBD 1, PSA 73.86, QED 0.2
Compound (SMILES): COC(=O)C(C)c1ccc2cc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)ccc2c1
InChIKey: HKMUTUPQTDJJAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 513.63, ALogP 6.19, HBA 5, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in HEK cells by GTPgammaS binding assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-STDDISTJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): O=C(CCc1ccc(O)cc1)CC(O)Cc1ccccc1
InChIKey: VCYPQOKOSXRSOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 2.89, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CC(=O)O)c4c3)cc12
InChIKey: OOVFIDWYBPNEFX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 485.58, ALogP 5.54, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cc(C(C)C(=O)O)ccc4c3)cc12
InChIKey: YHLGAKNTVRCWMS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 499.61, ALogP 6.1, HBA 4, HBD 2, PSA 84.86, QED 0.23
Compound (SMILES): COC(=O)c1ccc(-c2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc2)cc1
InChIKey: POTVIPHGYAOPMA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 511.62, ALogP 6.21, HBA 5, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc(-c4ccc(C(=O)O)cc4)cc3)cc12
InChIKey: VTMXSWVEWDJSKG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 497.59, ALogP 6.12, HBA 4, HBD 2, PSA 84.86, QED 0.23
Compound (SMILES): COc1cc(C(c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)ccc1O
InChIKey: XMVXWHXQTGZPMH-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 0.5 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 382.41, ALogP 4.01, HBA 6, HBD 3, PSA 88.38, QED 0.56
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc(-c4ccc(CO)cc4)cc3)cc12
InChIKey: VDBKGGONHKGNTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 483.61, ALogP 5.92, HBA 4, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C
InChIKey: PBAZKMWQUBDDLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.27, ALogP 2.79, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): COc1ccc(C(C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: FOGHUTAYYYUZRJ-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 0.5 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 302.37, ALogP 3.87, HBA 4, HBD 0, PSA 36.92, QED 0.81
Compound (SMILES): COc1ccc(CCc2cc(OC)c(O)c(OC)c2)cc1
InChIKey: LQUCKZYGJBLADR-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 0.5 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.34, ALogP 3.2, HBA 4, HBD 1, PSA 47.92, QED 0.89
Compound (SMILES): COc1cc(C(=N\c2ccccc2)/C(=N/c2ccccc2)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: CDAYAQQXIGZPAN-BNRZXNFUSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 0.5 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 540.62, ALogP 6.68, HBA 8, HBD 0, PSA 80.1, QED 0.2
Compound (SMILES): COc1cc(C(c2ccccc2)c2ccccc2)c2ccccc2c1O
InChIKey: PJMXSSUHANBOKS-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 0.5 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.42, ALogP 5.73, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): Oc1cc(C(c2ccccc2)c2ccccc2)c2ccccc2c1O
InChIKey: XVDBIBLYJRSWST-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 0.5 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.39, ALogP 5.43, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): COc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIKey: SYSSVMYYSHYMAQ-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 0.5 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.36, ALogP 5.37, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): Oc1ccc(/C=N/c2ccccc2/N=C/c2ccc(O)c(O)c2)cc1O
InChIKey: ACBQJSBGVLGORH-XHQRYOPUSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 0.5 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.36, ALogP 4.01, HBA 6, HBD 4, PSA 105.64, QED 0.42
Compound (SMILES): COc1cc(-c2ccc3cc(OC)c(OC)c(OC)c3c2)cc(OC)c1OC
InChIKey: HGKHSTXOENHPFT-UHFFFAOYSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from 0.5 uM Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.43, ALogP 4.56, HBA 6, HBD 0, PSA 55.38, QED 0.6
Compound (SMILES): Cl.NCCc1cn(CCCCCc2ccccc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: FQQWZMWEKUBAGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.6, ALogP 5.88, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): COc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIKey: JDVIQOTUUPFXCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.63, ALogP 5.89, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: AWQGEUFVOMSATO-CPHHOOCTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D after 30 mins by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 631.17, ALogP 1.05, HBA 7, HBD 6, PSA 192.61, QED 0.14
Compound (SMILES): C#CC[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QMSGGPOVFCQUPJ-RRUDZPKISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D after 30 mins by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 620.75, ALogP 0.84, HBA 7, HBD 6, PSA 192.61, QED 0.14
Compound (SMILES): CSc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIKey: VORPZEJNKVJELB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 488.7, ALogP 6.6, HBA 5, HBD 2, PSA 60.41, QED 0.16
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(CCN)c4cc(OCCc5ccc(O)cc5)ccc43)cc2)cc1.Cl
InChIKey: OPUHSOHNGFOVMG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 492.62, ALogP 6.19, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): C[C@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-JRTLGTJJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): CC1(C)CC(NC(=O)C(C)(C)O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: WLWQLJYOYMGFPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 519.86, ALogP 6.87, HBA 4, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): CC1(C)CC(NC(=O)C2(O)CC2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: HGBUYZBCPZIMRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.84, ALogP 6.62, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(N=C=S)cc12
InChIKey: KVVHMNWUPDMNJO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Irreversible binding affinity to TSPO in rat kidney mitochondrial membrane
Measurement: Kd = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 405.52, ALogP 5.4, HBA 4, HBD 1, PSA 65.53, QED 0.24
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(N=C=S)cc12
InChIKey: BBUOTHLKDVWRRT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Irreversible binding affinity to TSPO in rat kidney mitochondrial membrane
Measurement: Kd = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 489.69, ALogP 7.74, HBA 4, HBD 1, PSA 65.53, QED 0.08
Compound (SMILES): O=C(NCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccccc2)[nH]c2ccc(N=C=S)cc12
InChIKey: RVVMGORJIPPDBD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Irreversible binding affinity to TSPO in rat kidney mitochondrial membrane
Measurement: Kd = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 583.63, ALogP 5.99, HBA 10, HBD 3, PSA 168.41, QED 0.03
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: GUPPMXHUUCGMCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 462.59, ALogP 6.18, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: XTGATASWFGEEHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 296.37, ALogP 3, HBA 3, HBD 3, PSA 71.27, QED 0.65
Compound (SMILES): CSc1ccc(CCCCCn2cc(CCNC(=O)OC(C)(C)C)c3cc(OCCc4ccc(O)cc4)ccc32)cc1
InChIKey: YUDFSLOBZJIACN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.81, ALogP 8.17, HBA 6, HBD 2, PSA 72.72, QED 0.11
Compound (SMILES): COc1ccc(CCOc2ccc3c(c2)c(CCN)cn3CCCCCc2ccc(SC)cc2)cc1.Cl
InChIKey: FWTCCHHGCSCLLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 502.72, ALogP 6.91, HBA 5, HBD 1, PSA 49.41, QED 0.15
Compound (SMILES): CC1(C)CC(NC(=O)C(C)(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: WYLPBGSDNSBKPW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 573.83, ALogP 7.41, HBA 4, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): CC1(C)CC(NC(=O)CC(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: ONIULYGRFWGEHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 573.83, ALogP 7.41, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey: RUVPNJSJTWTANE-LFCBYZEKSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 720.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 486.61, ALogP 2.75, HBA 7, HBD 3, PSA 116.59, QED 0.41
Compound (SMILES): COc1ccc(CCCCCn2c3c(c4cc(OCCc5ccc(O)cc5)ccc42)CC(N)CC3)cc1.Cl
InChIKey: BDAWFLTVSMERKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 498.67, ALogP 6.21, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccc(C(F)(F)F)cc2)C1
InChIKey: KERRRBYBMZBSQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 536.64, ALogP 7.22, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): CC1(C)CC(NC(=O)C(F)(F)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: MCGIWMYXNXWIGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.81, ALogP 6.72, HBA 4, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2ccccc2O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: SWTYJFXTOTYOGR-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 553.87, ALogP 8.11, HBA 4, HBD 2, PSA 71.45, QED 0.27
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2ccccc2N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: VYDCJJLOXCGZJB-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.89, ALogP 7.99, HBA 4, HBD 2, PSA 77.24, QED 0.25
Compound (SMILES): N=c1oc2c(O)c(O)ccc2cc1C(=O)NCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N
InChIKey: WOZKPVAKLXHYED-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21575
Assay: Inhibition of dynamin 1-mediated synaptic vesicle endocytosis in Sprague-Dawley rat synaptosomes assessed as uptake of FM 4-64 dye after 30 mins by automated acquisition and analysis system
Measurement: IC50 = 99500 nM (pChEMBL 4)
Descriptors: MW 480.43, ALogP 1.51, HBA 10, HBD 8, PSA 213.1, QED 0.15
Compound (SMILES): N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N
InChIKey: FKOFIPBOYPUDNV-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21575
Assay: Inhibition of dynamin 1-mediated synaptic vesicle endocytosis in Sprague-Dawley rat synaptosomes assessed as uptake of FM 4-64 dye after 30 mins by automated acquisition and analysis system
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 480.43, ALogP 1.51, HBA 10, HBD 8, PSA 213.1, QED 0.15
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-DNQXCXABSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-labeled Bak BH3 peptide from Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-labeled Bak BH3 peptide from Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCc2ccccc2)C1
InChIKey: BTEKXHXTQRFNMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.59, ALogP 5.42, HBA 4, HBD 2, PSA 60.41, QED 0.38
Compound (SMILES): Cl.NC1CCc2[nH]c3ccc(OCCc4ccc(O)cc4)cc3c2C1
InChIKey: WMJSMAXEKISOHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 27140 nM (pChEMBL 4.570000171661377)
Descriptors: MW 322.41, ALogP 3.31, HBA 3, HBD 3, PSA 71.27, QED 0.69
Compound (SMILES): COCCc1ccc(O)cc1
InChIKey: FAYGEALAEQKPDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 152.19, ALogP 1.58, HBA 2, HBD 1, PSA 29.46, QED 0.71
Compound (SMILES): CCc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: QRLAIUSGKUVHBM-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 555.89, ALogP 7.69, HBA 4, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): Cc1c[nH]nc1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: YNFKZGWEHWNWDI-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cc1[nH]nc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)c1C
InChIKey: SXPIENJWEFLRFA-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 555.89, ALogP 7.75, HBA 4, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2n[nH]c3c2CCC3)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: BOFHHPZKLSDUAX-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 567.9, ALogP 7.62, HBA 4, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2cn[nH]c2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: XQRZVIKHJWAVPW-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 527.84, ALogP 7.13, HBA 4, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): Cc1n[nH]cc1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: WBWAIAQQPSJRLP-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cc1n[nH]c(C)c1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: ASISOGRWKOFTRC-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 555.89, ALogP 7.75, HBA 4, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OC)c(OC)c2)C1
InChIKey: DNWDRRNPHSEMMW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.51, ALogP 2.76, HBA 7, HBD 2, PSA 71.52, QED 0.71
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1
InChIKey: SJQXTZQXFXMIQD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 330.46, ALogP 2.74, HBA 5, HBD 2, PSA 53.06, QED 0.83
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: BCDASHXLAMCATI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human recombinant adenosine A1 receptor expressed in CHO cells using [3H]CCPA by functional activity assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 402.45, ALogP 2.65, HBA 7, HBD 1, PSA 90.57, QED 0.55
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2CCOc2ccccc2)C1
InChIKey: LDKQFEPUPKIHCG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 335.45, ALogP 3.92, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIKey: GEHAEMCVKDPMKO-HXUWFJFHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein after 10 mins by chromogenic assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 479.99, ALogP 2.03, HBA 5, HBD 2, PSA 107.02, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/NC(N)=S)cc1
InChIKey: IUQXMWKEVKAVQT-IZZDOVSWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 193.28, ALogP 1.16, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): CCc1ccc(/C=N/NC(N)=S)cc1
InChIKey: GHYBFTMRZWJKKV-KPKJPENVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 26720 nM (pChEMBL 4.570000171661377)
Descriptors: MW 207.3, ALogP 1.42, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](Cc3ccc(C[n+]4ccc5c(c4)[nH]c4ccccc45)cc3)ccc12
InChIKey: PCCMDKOLXSQKHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 440.55, ALogP 5.63, HBA 0, HBD 2, PSA 39.34, QED 0.33
Compound (SMILES): COc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(OC)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: YVHBEBMQSQQOGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 466.59, ALogP 5.42, HBA 2, HBD 2, PSA 57.8, QED 0.23
Compound (SMILES): Oc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(O)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: CZBRFXOZIFYTAN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 438.53, ALogP 4.81, HBA 2, HBD 4, PSA 79.8, QED 0.22
Compound (SMILES): CC(C)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: QKHSYRCSYFWCMW-OBYDGYHJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 290.45, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCCCC1
InChIKey: NLFWQCWUWKPTTA-XIWZRWORSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 344.54, ALogP 3.97, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC(F)(F)F
InChIKey: RKVCILKGLURRPT-DUTNFGBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 330.39, ALogP 2.95, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5N)cc4F)c3s2)c1
InChIKey: JVNNQMKXIIVSCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.57, ALogP 5.65, HBA 9, HBD 2, PSA 112.88, QED 0.29
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: QWBMMYUQYVEPPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.48, ALogP 5.63, HBA 8, HBD 1, PSA 86.86, QED 0.31
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(C(C)(C)C)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: CGLQYOUHMNTUAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 558.56, ALogP 6.85, HBA 8, HBD 1, PSA 86.86, QED 0.24
Compound (SMILES): Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2s1
InChIKey: GUGPWGWLXMBBBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): COC[C@H](C)N(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1)C(C)=O
InChIKey: ABXAHAOCSWBNBG-QFIPXVFZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 717.74, ALogP 8.73, HBA 8, HBD 1, PSA 98.58, QED 0.13
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIKey: CIGNUCKEHATOKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 709.75, ALogP 7.49, HBA 9, HBD 2, PSA 115.21, QED 0.11
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIKey: WLWPMTAGPLBRJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 645.64, ALogP 8.05, HBA 7, HBD 1, PSA 89.35, QED 0.18
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1
InChIKey: JWQRJKUZDUQDNX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 702.73, ALogP 7.99, HBA 8, HBD 1, PSA 92.59, QED 0.15
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(NC(=O)c6cnn(-c7ccccc7)c6C(F)(F)F)cc5F)c4s3)cc2)C1
InChIKey: LOYACYJWFBZPCW-SANMLTNESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 714.74, ALogP 8.13, HBA 8, HBD 1, PSA 92.59, QED 0.16
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)nc1
InChIKey: UKRFXUSHZYFIGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 646.63, ALogP 7.45, HBA 8, HBD 1, PSA 102.24, QED 0.18
Compound (SMILES): COCCNC(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)nc1
InChIKey: ZWQGPGURLYBTGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 676.65, ALogP 7.12, HBA 9, HBD 2, PSA 120.26, QED 0.12
Compound (SMILES): CC(=O)N1CC=C(c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)CC1
InChIKey: XTBHHEIOMKZKGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 621.62, ALogP 7.32, HBA 7, HBD 1, PSA 89.35, QED 0.2
Compound (SMILES): COc1ccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccc(OC)c(OC)c2)cc1
InChIKey: FMTBZLXEDWDMRL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 548.47, ALogP 1.94, HBA 8, HBD 3, PSA 140.75, QED 0.39
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2cccs2)(C(F)(F)F)C(=O)N3)cc1OC
InChIKey: VSUHIAUOHDAOEY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 524.48, ALogP 2, HBA 8, HBD 3, PSA 131.52, QED 0.43
Compound (SMILES): COc1ccc(CCn2c(N)cc(=O)[nH]c2=S)cc1OC
InChIKey: BKQGOJCZGYSRSN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.38, ALogP 1.75, HBA 6, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): CCCCn1c(N)c(NCC)c(=O)[nH]c1=O
InChIKey: PBVLBCUSOSAXLM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 226.28, ALogP 0.35, HBA 5, HBD 3, PSA 92.91, QED 0.68
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN(CCCCCCCCCCN1CCc2c([nH]c4ccccc24)C1)CC3
InChIKey: MPNMJERUXOWHCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.72, ALogP 7.19, HBA 2, HBD 2, PSA 38.06, QED 0.22
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1
InChIKey: VCARLCOXSBWXJS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 331.46, ALogP 4.16, HBA 0, HBD 1, PSA 23.55, QED 0.39
Compound (SMILES): CCn1c2ccccc2c2cc[n+](C)cc21.[I-]
InChIKey: CXOKYFSDDOJXHF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 2019 nM (pChEMBL 5.699999809265137)
Descriptors: MW 211.29, ALogP 2.64, HBA 1, HBD 0, PSA 8.81, QED 0.55
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CCC(F)(F)F
InChIKey: ZXJJBDKQROYEER-BAPHQMLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 344.42, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1Cc1ccc(Cl)cc1
InChIKey: VRELHTNUDCPQTL-SGRZJPDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 372.94, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N#Cc1cccc(CN2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)c1
InChIKey: SJDUUJUCSSUDED-ROCCCLLUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 363.5, ALogP 3.46, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): c1ccc2c(c1)c1ccncc1n2CCCCCCCCCn1c2ccccc2c2ccncc21
InChIKey: JJAATQLWMKLMJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.63, ALogP 8.12, HBA 4, HBD 0, PSA 35.64, QED 0.19
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: GMAVZFBSPGPMAA-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 434.59, ALogP 5.42, HBA 2, HBD 0, PSA 17.62, QED 0.25
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1c1ccccn1
InChIKey: PVMVOQMCHKDLNM-CMPFZWEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with GRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.46, ALogP 2.99, HBA 3, HBD 1, PSA 45.23, QED 0.93