lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: KAKNBLVUBRXYQD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.54, ALogP 3.33, HBA 6, HBD 2, PSA 84.19, QED 0.48
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cc(Cl)ccc21
InChIKey: GVDISXKMIUKGIP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.89, ALogP 4.05, HBA 5, HBD 2, PSA 80.95, QED 0.52
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccc(Cl)cc21
InChIKey: QYLAYPRSSJNQDC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.89, ALogP 4.05, HBA 5, HBD 2, PSA 80.95, QED 0.52
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccc(Cl)cc21
InChIKey: VCZQSUBZCZZLAX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.98, ALogP 3.98, HBA 6, HBD 2, PSA 84.19, QED 0.44
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cccnc21
InChIKey: WMGGYIKBPUVPFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.43, ALogP 2.79, HBA 6, HBD 2, PSA 93.84, QED 0.56
Compound (SMILES): C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21
InChIKey: ZHMXXVNQAFCXKK-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.57, ALogP 3.89, HBA 6, HBD 2, PSA 84.19, QED 0.46
Compound (SMILES): C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21
InChIKey: ZHMXXVNQAFCXKK-KRWDZBQOSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.57, ALogP 3.89, HBA 6, HBD 2, PSA 84.19, QED 0.46
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CC(C)(C)CNC4=O)nc2ccccc21
InChIKey: LQZKYXLZCLMOGP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 472.59, ALogP 3.96, HBA 6, HBD 2, PSA 84.19, QED 0.44
Compound (SMILES): NNc1nc2ccccc2s1
InChIKey: JYSUYJCLUODSLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 165.22, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.5
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)OCC/C=C/CN(C)Cc1cccc(c1)N2
InChIKey: RPAYUDDKBDJILL-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.5, ALogP 4.97, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2nc(nc3[nH]cnc23)Nc2cccc(c2)C1
InChIKey: IADKHXRZAFUCSV-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 412.5, ALogP 4.53, HBA 6, HBD 2, PSA 78.96, QED 0.41
Compound (SMILES): Oc1ccc(-c2nc(Nc3cccc(Cl)c3)nc3[nH]cnc23)cc1
InChIKey: DVJXBMQCLHDFIV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 using [gamma33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)CN)c3)nc3[nH]cnc23)cc1OC
InChIKey: ZHOWANFERDNTSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 2.68, HBA 8, HBD 4, PSA 140.07, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]cnc23)cc1
InChIKey: NOPCAKBAGRGZNL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.48, ALogP 4.4, HBA 6, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DNTVJEMGHBIUMW-IBGZPJMESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): CCCC(Oc1cnn(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: RSJWMKGJEAKNNJ-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]GIP from human GIPR
Measurement: Ki = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 475.47, ALogP 5.02, HBA 5, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): CCCC(Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: JZRVULXACDFRFB-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP1R
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 474.48, ALogP 5.05, HBA 5, HBD 3, PSA 96.25, QED 0.38
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: ZBMZGBGZOQFXEP-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]GIP from human GIPR
Measurement: Ki = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 528.45, ALogP 5.59, HBA 5, HBD 3, PSA 96.25, QED 0.3
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)C2CCCC2)cc1
InChIKey: VERXBCYVZFLZNT-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]GIP from human GIPR
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.52, ALogP 5.44, HBA 5, HBD 3, PSA 96.25, QED 0.36
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: ABIQOIQMOXNLQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 2534 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.37, ALogP 1.54, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(I)cc2)CC1
InChIKey: AQTJQKXESLVQJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.28, ALogP 2.01, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccccc2)CC1
InChIKey: JMIOQNWZLYKZAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 268.38, ALogP 1.4, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: KTFVJJTZAHUNDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 282.41, ALogP 1.71, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: IQOBETABGVPKIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 310.46, ALogP 2.52, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: DAJNTHNLKGMDAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 296.44, ALogP 1.96, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCCc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: HAUIGQOXVOXKHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 310.46, ALogP 2.35, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: XDRCNFGQZMLUDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.48, ALogP 3.07, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: QBWYEQWVMQICMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 340.49, ALogP 2.58, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: LSDPEHNPWLMKGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.38, ALogP 2.3, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIKey: CCLYUEZDEYJDIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.39, ALogP 1.27, HBA 4, HBD 0, PSA 64.41, QED 0.84
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: IMMALSULMDTGJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 1.31, HBA 5, HBD 0, PSA 83.76, QED 0.62
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: GYQGHALALWJQKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 5733 nM (pChEMBL 5.239999771118164)
Descriptors: MW 336.38, ALogP 2.42, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: WSLJSAYZBXRCDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 2422 nM (pChEMBL 5.619999885559082)
Descriptors: MW 286.37, ALogP 1.54, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: NLJMLUWAFFQJET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.83, ALogP 2.05, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)C2CCN(C)CC2)c1
InChIKey: XXXLFDTXRPCTJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 282.41, ALogP 1.71, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccccc2F)CC1
InChIKey: UKUHEWWBIAMUKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.37, ALogP 1.54, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: FUTBMBRHTKOSLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.83, ALogP 2.05, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)C1CCN(C)CC1
InChIKey: FILDMRSIVMNLJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 282.41, ALogP 1.71, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21
InChIKey: SGBSKNKMLNQHSJ-VCUSLETLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 using dextromethorphan as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.94, ALogP 3.79, HBA 3, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C3CCCNC3)C2)c2ccccc21
InChIKey: ABNVVKAVWJYHCL-OPEAARRCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.52, ALogP 3.66, HBA 3, HBD 2, PSA 51.37, QED 0.67
Compound (SMILES): O=C(c1cc2ccc(F)cc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21
InChIKey: FTHSNABZISUYPK-VCUSLETLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 using dextromethorphan as substrate
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 404.49, ALogP 3.27, HBA 3, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccccc5[nH]4)c4ccccc43)C2)CN1
InChIKey: XXRJWFOMOOANJW-MKBNCEHSSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.55, ALogP 3.91, HBA 3, HBD 2, PSA 51.37, QED 0.67
Compound (SMILES): C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1
InChIKey: MYPHZBOANNRFAS-JTPVZTEWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.54, ALogP 4.05, HBA 3, HBD 2, PSA 51.37, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1C
InChIKey: XEYHORKOPPWQLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 296.44, ALogP 2.02, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: LIWASMXRSKETJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 318.44, ALogP 2.55, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2cccc3ccsc23)CC1
InChIKey: CZNVPQZOZIPSFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.47, ALogP 2.62, HBA 4, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): NC(=O)c1c[nH]c(-c2ccnc(N)n2)c1
InChIKey: LZHRODNGEZPNSC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.21, ALogP 0.15, HBA 4, HBD 3, PSA 110.68, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4C)n3)c2)CC1
InChIKey: HGBZKLOZYQAERY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.48, ALogP 2.98, HBA 8, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CC(F)(F)F)n3)c2)CC1
InChIKey: KZKAHLUAYFSINX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.47, ALogP 4, HBA 8, HBD 2, PSA 101.54, QED 0.43
Compound (SMILES): Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCNCC3)ccc2OC(F)(F)F)n1
InChIKey: NWYFEBANPAQUIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 2.63, HBA 8, HBD 3, PSA 110.33, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO)n3)c2)CC1
InChIKey: QQIWAVQDVGCCQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.5, ALogP 2.43, HBA 9, HBD 3, PSA 121.77, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCOC4CCCCO4)n3)c2)CC1
InChIKey: QSICZEGMHLTDAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.62, ALogP 3.98, HBA 10, HBD 2, PSA 120, QED 0.36
Compound (SMILES): Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2OC(F)(F)F)n1
InChIKey: ZZEICTZAIFYWLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.57, ALogP 4.28, HBA 9, HBD 2, PSA 127.84, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1
InChIKey: CYXABCVHENZAID-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 501.51, ALogP 3.16, HBA 8, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCNC5=O)n3)c2)CC1
InChIKey: WAQLLQUEYANORM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.51, ALogP 4.19, HBA 8, HBD 2, PSA 87.55, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CCO)CCNC5=O)n3)c2)CC1
InChIKey: IOLZTNBOBLBSNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.54, ALogP 2.62, HBA 9, HBD 3, PSA 107.78, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1
InChIKey: XZIWPAQTNPWRMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.63, ALogP 4.81, HBA 10, HBD 1, PSA 105.06, QED 0.44
Compound (SMILES): Cc1nn(-c2ccccn2)c(O)c1-c1ccccc1
InChIKey: ATERHBGJBVKZCM-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 251.29, ALogP 2.95, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): COCO[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: UGGLYQWQTKDJNR-OALUTQOASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.4, ALogP 3.42, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): O=C(c1ccccc1)C(Cn1ccnn1)c1ccccc1
InChIKey: WWORACPMEHPZQP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 277.33, ALogP 2.94, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): O=C(O[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1
InChIKey: AGEXGCQZPJCKJO-GOTSBHOMSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1
Measurement: Ki = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 383.45, ALogP 4.66, HBA 5, HBD 0, PSA 57.01, QED 0.44
Compound (SMILES): CC(=O)O[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: SAENKYVBAKDRBL-OALUTQOASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.38, ALogP 3.37, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): COCO[C@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: UGGLYQWQTKDJNR-RBUKOAKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.4, ALogP 3.42, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): O[C@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: AOUFLDFQEMUYCL-DLBZAZTESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 279.34, ALogP 2.8, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CC(=O)O[C@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: SAENKYVBAKDRBL-RBUKOAKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.38, ALogP 3.37, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: LAZVUQALSSIGQJ-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.53, ALogP 3.04, HBA 4, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: GGVGHMDLZIWZOR-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.48, ALogP 3.39, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)c1
InChIKey: VTDHRWSAWWRCQP-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.54, ALogP 3.84, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2nc(C(=O)O)co2)c1
InChIKey: KZBOXVCPDPJOSD-XJMNNFRSSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.46, ALogP 2.76, HBA 5, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2nc(C(=O)O)cs2)c1
InChIKey: XPYZWTWTNNJHSR-XJMNNFRSSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 414.53, ALogP 3.23, HBA 5, HBD 2, PSA 90.73, QED 0.61
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
InChIKey: SPMAVWPLKMHZJS-FKQXODTLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 432.57, ALogP 3.39, HBA 6, HBD 2, PSA 90.73, QED 0.47
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ncc(C(=O)O)s2)c1
InChIKey: JJRCQFOJQGXVPO-FKQXODTLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 432.57, ALogP 3.39, HBA 6, HBD 2, PSA 90.73, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: MLTFVBYSLWBJNK-AJKRIUKHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.55, ALogP 3.42, HBA 6, HBD 2, PSA 90.73, QED 0.34
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)n1
InChIKey: PBPWYKTUFBNANN-BWVNKGDMSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.54, ALogP 3.08, HBA 6, HBD 2, PSA 90.73, QED 0.48
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(COCC(F)(F)F)c2)n1
InChIKey: JMAXYFWZAXLUMC-UKZKYTFVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.59, ALogP 4.16, HBA 7, HBD 2, PSA 99.96, QED 0.31
Compound (SMILES): Cc1ccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)o1
InChIKey: WEDKOJTTZUJUBS-SVDKCWMDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.53, ALogP 2.99, HBA 7, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CC2CCCC2)n1
InChIKey: PKVAAXUGLCRKFS-SJKUQHEZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.56, ALogP 3.42, HBA 6, HBD 2, PSA 90.73, QED 0.48
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(C3(C(=O)O)CC3)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MQKUTZRTCAYVKH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 607.51, ALogP 6.24, HBA 6, HBD 3, PSA 131.03, QED 0.21
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(C3(C(=O)O)CCCC3)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MTOSOHXMCDMPRR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 635.57, ALogP 7.02, HBA 6, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(C(F)(F)C(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: UWQAIZAUDXJAHS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 617.45, ALogP 6.3, HBA 6, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(Cc3nnn[nH]3)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: RUZKBEROPVMYHR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 605.5, ALogP 5.23, HBA 8, HBD 3, PSA 148.19, QED 0.19
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)NS(C)(=O)=O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MIJOAEWQWPELLO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 658.58, ALogP 4.74, HBA 8, HBD 3, PSA 156.97, QED 0.22
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: TXUOHRIWXDQNGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.03, ALogP 5.1, HBA 6, HBD 3, PSA 131.03, QED 0.27
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NCc2ccc(Cl)cc2)c1
InChIKey: QBFZDOCPZLDATI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.99, ALogP 5.91, HBA 5, HBD 3, PSA 96.89, QED 0.27
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NCCc2ccccc2)c1
InChIKey: USSFTDRYISSZSS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.57, ALogP 5.3, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NC(=O)NCc2ccc(Cl)cc2)c1
InChIKey: FJRJKZCMXKMWNP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.96, ALogP 4.84, HBA 5, HBD 4, PSA 125.99, QED 0.31
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(O)c1-c1ccccc1
InChIKey: QOIXGWYQPKAYBK-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 307.38, ALogP 4.16, HBA 5, HBD 1, PSA 50.94, QED 0.6
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1-c1ccccc1
InChIKey: MGIRLDYHTMQKEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by alpha-KG addition after CTH addition for 2 hrs by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 290.33, ALogP 3.43, HBA 4, HBD 2, PSA 66.73, QED 0.59
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: VJSLAEHMOUSVLS-MWTXHCMUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 506.76
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: TYSIIYDVTAHYDU-HMPHPEQUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.79
Compound (SMILES): CCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: OFPPFXIXVIAMEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.43, ALogP 4.2, HBA 6, HBD 1, PSA 90.29, QED 0.53
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: HDOPACYQZJBICA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.01, ALogP 4.96, HBA 6, HBD 1, PSA 90.29, QED 0.4
Compound (SMILES): CCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: YGTZNMOXYYWPDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.48, ALogP 4.98, HBA 6, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): CC(C)CCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: CBRLRQIQLQUVSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.45, ALogP 4.45, HBA 6, HBD 1, PSA 90.29, QED 0.5
Compound (SMILES): CC(C)Oc1cc(CCC(=O)NS(=O)(=O)C2CCCCC2)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: JAKKMZKJZCZODO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.46, ALogP 4.74, HBA 6, HBD 1, PSA 90.29, QED 0.54
Compound (SMILES): CC(C)Oc1cc(CCC(=O)NS(=O)(=O)c2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: XELDUUXHMMCDOV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.42, ALogP 4.46, HBA 6, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl
InChIKey: MDMHVOVSNBUVRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.48, ALogP 4.99, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCCOC)nn1Cc1ccc(Cl)cc1Cl
InChIKey: CQLIKIUFQAXDBX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.45, ALogP 3.83, HBA 7, HBD 1, PSA 99.52, QED 0.39
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIKey: SLOMYYDFGVUMBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.5, ALogP 5.39, HBA 6, HBD 1, PSA 90.29, QED 0.3
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccn2)nn1Cc1ccc(Cl)cc1Cl.Cl
InChIKey: XCJOBHLHGGSAEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.49, ALogP 4.78, HBA 7, HBD 1, PSA 103.18, QED 0.31
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: LPEXJBNSYKHUDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.45, ALogP 4.93, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(C(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: GTGFLPKTLRFYHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.01, ALogP 5.3, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: CZUGCMSQWBYDPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.99, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIKey: IPYAJJNEUSJMKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.47, ALogP 5.47, HBA 5, HBD 1, PSA 81.06, QED 0.35
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: RJVUQZZCWRXCKY-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.44, ALogP 4.67, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: XBWPSVQIRYMIBM-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.99, ALogP 5.04, HBA 6, HBD 1, PSA 90.29, QED 0.33
Compound (SMILES): CC(C)CCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: WAYNNTRFJIBVSS-BQYQJAHWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.99, ALogP 4.9, HBA 6, HBD 1, PSA 90.29, QED 0.45
Compound (SMILES): COCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: NFHYBQJAQCWDED-VOTSOKGWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.99, ALogP 4.13, HBA 7, HBD 1, PSA 99.52, QED 0.32
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: KWRVBVLLHNSFPY-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.44, ALogP 5.01, HBA 5, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: CJIKTQZSLSKZBX-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in COS-1 cells after 2 days by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.97, ALogP 5.13, HBA 5, HBD 1, PSA 81.06, QED 0.36
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1I
InChIKey: FMGFJOARXWKCIE-XYOKQWHBSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain after 40 mins by HPLC assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.21, ALogP 4.24, HBA 3, HBD 1, PSA 61.7, QED 0.53
Compound (SMILES): N#C/C(=C\c1cccc(I)c1)c1nc2ccccc2[nH]1
InChIKey: JJWBHYNUOBAVDQ-XYOKQWHBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.18, ALogP 4.23, HBA 2, HBD 1, PSA 52.47, QED 0.54
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1Br
InChIKey: RFHRVXNDACUGCG-XYOKQWHBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.21, ALogP 4.4, HBA 3, HBD 1, PSA 61.7, QED 0.71
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1Cl
InChIKey: LRIPVDMTWUQBJG-XYOKQWHBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.76, ALogP 4.29, HBA 3, HBD 1, PSA 61.7, QED 0.73
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1F
InChIKey: FLCYPASJWWAPPL-XYOKQWHBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.3, ALogP 3.77, HBA 3, HBD 1, PSA 61.7, QED 0.75