lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIKey: GCVTWZLIFHQGCQ-VXNXHJTFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.61, ALogP 3.73, HBA 5, HBD 1, PSA 78.68, QED 0.68
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIKey: IWRAPSCFSVGRAI-NXCFDTQHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.65, ALogP 4.14, HBA 4, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIKey: CPBYZXDHZNHBGI-NXCFDTQHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 490.65, ALogP 3.38, HBA 4, HBD 1, PSA 79.59, QED 0.48
Compound (SMILES): COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C)c1cncn1C
InChIKey: LMTYJQQFAMWXIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 469.97, ALogP 5.53, HBA 5, HBD 0, PSA 49.05, QED 0.34
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 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): CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccc(C)cn3)c21
InChIKey: RVESLZBWSIINGV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 410.53, ALogP 2.28, HBA 9, HBD 2, PSA 93.02, QED 0.55
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ncccc3C)c21
InChIKey: FTFLQFFFCFEWQC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 410.53, ALogP 2.28, HBA 9, HBD 2, PSA 93.02, QED 0.55
Compound (SMILES): CCOCCn1nc(C)c2nc(N3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: BQACRCDDFBIQAX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 410.53, ALogP 2.37, HBA 9, HBD 1, PSA 84.23, QED 0.59
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: GAZBPJSYFHKHNT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 424.55, ALogP 2.62, HBA 9, HBD 1, PSA 84.23, QED 0.55
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: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 483.61, ALogP 5.92, HBA 4, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): COc1cc(/C=C2\S/C(=N\N(C)C)N(c3ccccc3)C2=O)ccc1O
InChIKey: MOMQOICCWYRKEU-QTBWCZOLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.45, ALogP 3.35, HBA 6, HBD 1, PSA 65.37, QED 0.66
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIKey: NOQUFNXYRUTQRV-GVAUOCQISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.64, ALogP 3.54, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): Cc1cc(=O)[nH]c(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIKey: WWQVMNYCPDEQDJ-GVAUOCQISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.65, ALogP 3.43, HBA 4, HBD 2, PSA 85.51, QED 0.62
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIKey: JZDHTZPWSFVURY-WEWMWRJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.66, ALogP 4.01, HBA 5, HBD 1, PSA 89.33, QED 0.62
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CCC(F)(F)CC3)c3ccccc3)C[C@H]2C1
InChIKey: UOOLYEVPOIRJIK-NXCFDTQHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 539.67, ALogP 4.56, HBA 5, HBD 1, PSA 78.43, QED 0.53
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C
InChIKey: PBAZKMWQUBDDLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 258.27, ALogP 2.79, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2C[C@]34CCN(C)[C@@]35C[C@H](O[C@]5(OC)[C@H]2OC)c2ccc(OC)c(O)c24)cc1O
InChIKey: CDTWAPXUQYEAIP-YYRBTORNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 553.61, ALogP 3.29, HBA 10, HBD 2, PSA 116.15, QED 0.39
Compound (SMILES): COc1ccc2c(c1O)[C@@]13CCN(C)[C@@]14C[C@@H]2O[C@]4(OC)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)C3
InChIKey: ZPAQRVPCPJNTSC-YZVVQLETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 493.56, ALogP 2.92, HBA 8, HBD 2, PSA 97.69, QED 0.48
Compound (SMILES): COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccc(Cl)cc1)cc(=O)n2C)c1cncn1C
InChIKey: CVFXBFRIDRAJBH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 504.42, ALogP 6.18, HBA 5, HBD 0, PSA 49.05, QED 0.29
Compound (SMILES): COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccc(F)cc1)cc(=O)n2C)c1cncn1C
InChIKey: ZDJZIVFLUPLDLB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 487.96, ALogP 5.67, HBA 5, HBD 0, PSA 49.05, QED 0.32
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 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 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 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 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): CCOCCn1nc(CC)c2nc(N3CCN[C@H](C)C3)nc(Nc3cc(C)ccn3)c21
InChIKey: DYPDWDBQCMHXIP-MRXNPFEDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 424.55, ALogP 2.67, HBA 9, HBD 2, PSA 93.02, QED 0.53
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCN[C@@H](C)C3)nc(Nc3cc(C)ccn3)c21
InChIKey: DYPDWDBQCMHXIP-INIZCTEOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 424.55, ALogP 2.67, HBA 9, HBD 2, PSA 93.02, QED 0.53
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCCNCC3)nc(Nc3cc(C)ccn3)c21
InChIKey: QRQOUVMRMMPLKS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 424.55, ALogP 2.67, HBA 9, HBD 2, PSA 93.02, QED 0.53
Compound (SMILES): CCOCCn1nc(C)c2nc(NC3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIKey: SFQDLGJERYKWGV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 410.53, ALogP 2.78, HBA 9, HBD 3, PSA 101.81, QED 0.49
Compound (SMILES): CN(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: DSYDKTHRNZYJSG-JTHVCAJSSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.87, ALogP 4, HBA 5, HBD 1, PSA 56.14, QED 0.65
Compound (SMILES): N=C1S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: GZEHRKGJMKCWPS-PHUAOCSASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.8, ALogP 4.1, HBA 4, HBD 2, PSA 64.39, QED 0.81
Compound (SMILES): C/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: XHXNBCDPRREGSH-VUDPKCRPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.82, ALogP 4.15, HBA 4, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): CC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: PKCGQPQYFAAAAK-JTHVCAJSSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 358.85, ALogP 4.54, HBA 4, HBD 1, PSA 52.9, QED 0.82
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: NYIGDJNZIIRUIZ-WJCPARMISA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.88, ALogP 4.93, HBA 4, HBD 1, PSA 52.9, QED 0.77
Compound (SMILES): CCCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: YAZGIQRTWSIXNW-GTFONSFASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.9, ALogP 5.32, HBA 4, HBD 1, PSA 52.9, QED 0.56
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3ccccc3)C[C@H]2C1
InChIKey: JDJKNPKGUPLZOR-VXNXHJTFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.62, ALogP 3.78, HBA 5, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CCCC3)c3cccc(F)c3)C[C@H]2C1
InChIKey: ZCKAAYPRCYMCMR-GSLIJJQTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.65, ALogP 4.06, HBA 5, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CCC(F)(F)CC3)c3cccc(F)c3)C[C@H]2C1
InChIKey: IMJPQHNLQIVGPM-GSLIJJQTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 557.66, ALogP 4.7, HBA 5, HBD 1, PSA 78.43, QED 0.51
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3cccc(F)c3)C[C@H]2C1
InChIKey: JDAMZZFWGUKIOM-ZDXQCDESSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.61, ALogP 3.92, HBA 5, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2n[nH]cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: JAYJZBXLNHGEKI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.44, ALogP 5.26, HBA 3, HBD 4, PSA 98.49, QED 0.33
Compound (SMILES): CCn1ncc(-c2ccnc3[nH]ccc23)c1-c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: JIJDOMRYZXJLMB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.49, ALogP 5.76, HBA 4, HBD 3, PSA 87.63, QED 0.34
Compound (SMILES): N=c1oc2cc(O)ccc2cc1C(=O)NCCCNC(=O)c1cc2ccc(O)cc2oc1=N
InChIKey: VLAVPACPOLPQDN-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of recombinant dynamin 2 expressed in Sf9 cells by malachite green GTPase assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 448.44, ALogP 2.1, HBA 8, HBD 6, PSA 172.64, QED 0.25
Compound (SMILES): COc1ccc2c(c1O)[C@@]13CC(=O)N(C)[C@@]14C[C@@H]2O[C@]4(OC)[C@@H](OC)[C@@H](OC(=O)/C=C/c1ccccc1)C3
InChIKey: KOKWRSAOHLOSAI-HXHZFJGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 521.57, ALogP 3.1, HBA 8, HBD 1, PSA 103.76, QED 0.46
Compound (SMILES): COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
InChIKey: XLWYWPDYNLZUJS-VQTJNVASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 359.42, ALogP 2.14, HBA 6, HBD 1, PSA 68.23, QED 0.89
Compound (SMILES): COc1ccc2c(c1O)[C@@]13CCN(C)[C@@]14C[C@@H]2O[C@]4(O)[C@@H](OC)[C@@H](O)C3
InChIKey: UHRGPVJRLXHZFG-OOXWPESWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.41, ALogP 0.66, HBA 7, HBD 3, PSA 91.62, QED 0.71
Compound (SMILES): COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@@]2(CC1=O)CC(=O)N3C
InChIKey: CLWJGNIITFMBQR-WOJBJXKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 373.41, ALogP 1.66, HBA 6, HBD 1, PSA 85.3, QED 0.87
Compound (SMILES): COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1c(F)cccc1F)cc(=O)n2C)c1cncn1C
InChIKey: KVNUNQVIQXLHFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 505.95, ALogP 5.81, HBA 5, HBD 0, PSA 49.05, QED 0.3
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 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 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 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): COc1ccc(/C(=N/c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: VOSYLUIXUDUEOF-QURGRASLSA-N
Target: N1L (SINGLE PROTEIN), Vaccinia virus
UniProt: Q49PX0
Assay: Displacement of FITC-conjugated BH3-Bak peptide from Vaccinia virus recombinant N1L expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.39, ALogP 5.17, HBA 2, HBD 0, PSA 21.59, QED 0.61
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 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): CCOCCn1nc(CC)c2nc(NC3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIKey: SBVLBLDYDBXPBQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 424.55, ALogP 3.04, HBA 9, HBD 3, PSA 101.81, QED 0.45
Compound (SMILES): CCOCCn1nc(CC)c2nc(NC3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: MZMOWAKPUKLJGP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 438.58, ALogP 3.38, HBA 9, HBD 2, PSA 93.02, QED 0.49
Compound (SMILES): CCOCCn1nc(CC)c2nc(NC3CCN(CC)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: WYOKLIUTLXIBLC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.61, ALogP 3.77, HBA 9, HBD 2, PSA 93.02, QED 0.45
Compound (SMILES): CCOCCn1nc(CC)c2nc(N(C)C3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: HRRIBNWFHPLPLR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 452.61, ALogP 3.4, HBA 9, HBD 1, PSA 84.23, QED 0.49
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: GDSQHSWSFDEWPD-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.88, ALogP 4.93, HBA 4, HBD 1, PSA 52.9, QED 0.78
Compound (SMILES): CCC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: DHIXAPAZBXPJAW-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 386.9, ALogP 5.32, HBA 4, HBD 1, PSA 52.9, QED 0.72
Compound (SMILES): CC(C)(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1
InChIKey: TYTNOMKHZWSCJE-WOQKIPMBSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 386.9, ALogP 5.32, HBA 4, HBD 1, PSA 52.9, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CC2)N1c1ccccc1
InChIKey: XEUNHCXIWCSNRI-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 370.86, ALogP 4.68, HBA 4, HBD 1, PSA 52.9, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCC2)N1c1ccccc1
InChIKey: XKWZMCIVMJIINF-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.89, ALogP 5.08, HBA 4, HBD 1, PSA 52.9, QED 0.75
Compound (SMILES): Cl.NCCc1cn(CCCCCc2ccccc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: FQQWZMWEKUBAGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1010 nM (pChEMBL 6)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 472.63, ALogP 5.89, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): C=C1CO[C@@]2(O)[C@H]3O[C@]34[C@H](OC(=O)C(O)(CO)CC(C)CC(C)CC)CC[C@H](C)[C@@]4(C)C[C@@H]12
InChIKey: MMGJJGNQFININV-OPYLLRRUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl1 protein by Mcl1/Bak fluorescence resonance assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 466.62, ALogP 2.95, HBA 7, HBD 3, PSA 108.75, QED 0.29
Compound (SMILES): C=C1CO[C@@]2(OC)[C@H]3O[C@]34[C@H](OC(=O)C(O)(CO)CC(C)CC(C)CC)CC[C@H](C)[C@@]4(C)C[C@@H]12
InChIKey: LIJRLBTYHSOBRF-ZPMGOZGYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl1 protein by Mcl1/Bak fluorescence resonance assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.64, ALogP 3.61, HBA 7, HBD 2, PSA 97.75, QED 0.3
Compound (SMILES): Cc1nc(Cl)nc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3ccccc3)C[C@H]2C1
InChIKey: BHZZWCMIOLBTNK-ZRBLBEILSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.06, ALogP 4.43, HBA 5, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3cc(F)cc(F)c3)C[C@H]2C1
InChIKey: ZUSMCXAJFLVLLT-IMSXRSKXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.6, ALogP 4.06, HBA 5, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3cccc(C#N)c3)C[C@H]2C1
InChIKey: JCILOYXTODENFR-GVAUOCQISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 536.63, ALogP 3.65, HBA 6, HBD 1, PSA 102.22, QED 0.55
Compound (SMILES): CC(C)(C)n1ncc(-c2ccnc3[nH]ccc23)c1-c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: HWXNNRXRMBATRT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.55, ALogP 6.49, HBA 4, HBD 3, PSA 87.63, QED 0.29
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: WHYSRBRRFPMZRT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.55, ALogP 6.49, HBA 4, HBD 3, PSA 87.63, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(F)(F)F)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: MWENAPMGLKQUOH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.46, ALogP 6.3, HBA 4, HBD 3, PSA 87.63, QED 0.28
Compound (SMILES): COc1ccc2c(c1O)[C@@]13CCN(C)[C@@]14C[C@@H]2O[C@]4(OC)[C@@H](OC)[C@@H](O)C3
InChIKey: GAUBYMMEBUOLGW-HMOIBATMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.44, ALogP 1.31, HBA 7, HBD 2, PSA 80.62, QED 0.82
Compound (SMILES): COC1=CC[C@]23CCN(C)[C@@]24C[C@H](O[C@@]14O)c1ccc(OC)c(O)c13
InChIKey: MLEYOIRGICHLGN-PZGXJPJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 345.4, ALogP 1.81, HBA 6, HBD 2, PSA 71.39, QED 0.85
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Competitive inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) after 30 min by FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 631.17, ALogP 1.05, HBA 7, HBD 6, PSA 192.61, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#N)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: RKIWTLDZOIUSCX-MGAMHGSISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Competitive inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) after 30 min by FRET assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 621.74, ALogP 0.73, HBA 8, HBD 6, PSA 216.4, QED 0.15
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Competitive inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) after 30 min by FRET assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 620.75, ALogP 0.84, HBA 7, HBD 6, PSA 192.61, QED 0.14
Compound (SMILES): C#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: RAZZBARIWRCYLK-KECWCRPSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Competitive inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) after 30 min by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 597.72, ALogP 1.79, HBA 6, HBD 5, PSA 149.52, QED 0.17
Compound (SMILES): CCOCCn1nc(CC)c2nc(N(C)C3CCNC3)nc(Nc3cc(C)ccn3)c21
InChIKey: FDZWPMLGNKIMOL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 424.55, ALogP 2.67, HBA 9, HBD 2, PSA 93.02, QED 0.51
Compound (SMILES): CCOCCn1nc(C)c2nc(N3CCC(N)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: CBFHNFARORPLLQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 410.53, ALogP 2.55, HBA 9, HBD 2, PSA 107.01, QED 0.57
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCC(N)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: LASVKJLQJACNOV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 424.55, ALogP 2.8, HBA 9, HBD 2, PSA 107.01, QED 0.53
Compound (SMILES): CCOCCn1nc(C)c2nc(NCC3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIKey: NOEIRXIKTJLHDQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 424.55, ALogP 3.03, HBA 9, HBD 3, PSA 101.81, QED 0.45
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCCC2)N1c1ccccc1
InChIKey: DGEVWFHFQKJUAY-QFGKFHJGSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.92, ALogP 5.47, HBA 4, HBD 1, PSA 52.9, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCCCC2)N1c1ccccc1
InChIKey: IRTZZRFAZYXNLS-NJMAKWBESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 412.94, ALogP 5.86, HBA 4, HBD 1, PSA 52.9, QED 0.64
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1C(C)C
InChIKey: BRYXIXRNTQPSOM-ABTZFFQLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.86, ALogP 4.13, HBA 4, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): CCCCCCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: QFUITPJYVZBFAX-WJCPARMISA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 380.94, ALogP 5.31, HBA 4, HBD 1, PSA 52.9, QED 0.51
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1C1CCCCC1
InChIKey: YVZLIPMNGFWMHC-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.93, ALogP 5.06, HBA 4, HBD 1, PSA 52.9, QED 0.75
Compound (SMILES): CSc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIKey: VORPZEJNKVJELB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 492.62, ALogP 6.19, HBA 5, HBD 2, PSA 69.64, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: VWLXHQYJUWRPML-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 554.78, ALogP 6.5, HBA 5, HBD 1, PSA 99.51, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: MWPOTSXQEPLBBW-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 498.67, ALogP 4.94, HBA 5, HBD 1, PSA 99.51, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: LQBVPKHJBOBSLQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 584.8, ALogP 7.11, HBA 6, HBD 1, PSA 108.74, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: AUTFLSDMNDDUQE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 528.69, ALogP 5.55, HBA 6, HBD 1, PSA 108.74, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)N1CCN(C(=O)c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: YSKCQDPMDDJBEB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 583.82, ALogP 6.68, HBA 5, HBD 2, PSA 111.54, QED 0.17
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CCO)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: SJHYJOUKZAHFOM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.49, ALogP 4.73, HBA 5, HBD 4, PSA 107.86, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(O)CO)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: MRVCHPICZWIIEF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.52, ALogP 4.09, HBA 6, HBD 5, PSA 128.09, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CCCO)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: GEUNWTZTVWNSTN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.52, ALogP 5.12, HBA 5, HBD 4, PSA 107.86, QED 0.27
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
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: Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
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: Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
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: Displacement of [3H]Ro5-4864 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 583.63, ALogP 5.99, HBA 10, HBD 3, PSA 168.41, QED 0.03
Compound (SMILES): NCCCCN(Cc1ccccn1)C1CCCc2cccnc21
InChIKey: VGHVNBUMMIDEEM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 310.44, ALogP 3.1, HBA 4, HBD 1, PSA 55.04, QED 0.8
Compound (SMILES): CCOCCn1nc(CC)c2nc(NCC3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIKey: XDLYAHVCLXQTFX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 438.58, ALogP 3.28, HBA 9, HBD 3, PSA 101.81, QED 0.41
Compound (SMILES): CCOCCn1nc(C)c2nc(N3CCC(CN)CC3)nc(Nc3cc(C)ccn3)c21
InChIKey: QSMJBOPKROGBBY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 424.55, ALogP 2.79, HBA 9, HBD 2, PSA 107.01, QED 0.53
Compound (SMILES): CCOCCn1nc(C)c2nc(NC3CCOCC3)nc(Nc3cc(C)ccn3)c21
InChIKey: GCJUZOXOALBRLS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 411.51, ALogP 3.21, HBA 9, HBD 2, PSA 99.01, QED 0.55
Compound (SMILES): CCOC(=O)CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: XHEVEBXHVNJAJJ-IRPUWQMBSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.9, ALogP 3.68, HBA 6, HBD 1, PSA 79.2, QED 0.59
Compound (SMILES): CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CCC(=O)O
InChIKey: CZEKQLHBGFIOKS-XBLVXMFCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.84, ALogP 3.2, HBA 5, HBD 2, PSA 90.2, QED 0.78
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: FXXMIRTUIIEVPV-BSYVZCAJSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 336.84, ALogP 3.91, HBA 4, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C
InChIKey: DMBOELRRPURFGT-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 386.9, ALogP 5.24, HBA 4, HBD 1, PSA 52.9, QED 0.73
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c1
InChIKey: XGVCPWIUHSSIAV-CXDOZEDNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.9, ALogP 5.24, HBA 4, HBD 1, PSA 52.9, QED 0.73
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: GUPPMXHUUCGMCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 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