lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Br)c2)S1
InChIKey: ULWSONREDISANN-YVMONPNESA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 284.13, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1CSC(=O)N1Cc1ccccc1F
InChIKey: VJTWMNUDIIAJMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.24, ALogP 2.02, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)/C1=C/c1ccc(Cl)cc1
InChIKey: GIYYVKMTMUUEFI-XNTDXEJSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.76, ALogP 3.43, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: VQVJOORGRHBCAX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.68, ALogP 4.45, HBA 8, HBD 2, PSA 82.98, QED 0.54
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(N(C)C)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: STYDJMQKMJBSLF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.52, ALogP 2.47, HBA 6, HBD 3, PSA 97.28, QED 0.47
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(NC(=O)c6ccccc6)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: ONIQLXFRKQNCJV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 493.57, ALogP 3.66, HBA 6, HBD 4, PSA 123.14, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: PWPWTOPEJWNZOA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.59, ALogP 4.02, HBA 6, HBD 4, PSA 106.07, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(C(=O)NCc6ccccc6)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: ZJQHYAYIOMPFGN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.6, ALogP 3.34, HBA 6, HBD 4, PSA 123.14, QED 0.29
Compound (SMILES): CCCn1cc(C(=O)c2ccc(C)c3ccccc23)c2ccccc21
InChIKey: DUBUGSKBMMXSOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): CCc1nn2ncccc2c1-c1ccnc(NC2CC2)n1
InChIKey: RPRZAINAFJBVOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 280.34, ALogP 2.32, HBA 6, HBD 1, PSA 68, QED 0.79
Compound (SMILES): CCCCc1nn2ncccc2c1-c1ccnc(NC2CC2)n1
InChIKey: DKXUHTCPDJKABE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.39, ALogP 3.1, HBA 6, HBD 1, PSA 68, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2)CC1
InChIKey: AUAUBVTWWCYNPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.46, ALogP 2.68, HBA 8, HBD 1, PSA 74.48, QED 0.58
Compound (SMILES): Cc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: RRUGSPOGOGBMMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.49, ALogP 2.99, HBA 8, HBD 1, PSA 74.48, QED 0.56
Compound (SMILES): CCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: RBIONWHBBUZDRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.52, ALogP 3.24, HBA 8, HBD 1, PSA 74.48, QED 0.54
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCCC1
InChIKey: PBMWBJNBIVVHNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [125I]iodoproxyfan from rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 344.5, ALogP 3.3, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCCCC1
InChIKey: XXHIGGQEZHTJEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [125I]iodoproxyfan from rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 358.53, ALogP 3.69, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): c1cc(OC[C@H]2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [125I]iodoproxyfan from rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: KQGTYXRWSIBDOZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 433.88, ALogP 3.72, HBA 8, HBD 3, PSA 114.47, QED 0.54
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: ZVQZIVCQLFGXFZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 383.8, ALogP 3.44, HBA 7, HBD 3, PSA 111.39, QED 0.62
Compound (SMILES): COc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: ACUNYYFYYWOKOD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 287.32, ALogP 4.36, HBA 2, HBD 2, PSA 53.7, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)cc1
InChIKey: APIZGYZGMSPZSW-LFIBNONCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2.79, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)cc1.Cl
InChIKey: RCBHLJWUQUHZRQ-YFMOEUEHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2.79, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CCOc1ccc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)cc1
InChIKey: FCWWXAGQMABXRA-SFQUDFHCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 3.18, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)/C1=C/c1ccc(Br)cc1
InChIKey: CBDWPPSDEZADAC-XNTDXEJSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.21, ALogP 3.54, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)cc1
InChIKey: MARVQUPYNMUVAM-SFQUDFHCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.85, HBA 3, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): COc1ccccc1/C=C1\C(=O)NC(=O)N1Cc1ccccc1
InChIKey: ZLYYJMSAIJGKTD-RVDMUPIBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2.79, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC
InChIKey: JUTQNVZXCFFRSI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 526.08, ALogP 4.59, HBA 8, HBD 2, PSA 82.98, QED 0.44
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(NCCc3ccc(Cl)cc3)c2cc1OC
InChIKey: PTAGCXBAEBBEDM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 540.11, ALogP 4.63, HBA 8, HBD 2, PSA 82.98, QED 0.41
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccc(F)cc5[nH]c4=O)nc3c2)CC1
InChIKey: KTZAHPAGCSCZTG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CNc1ccc2c(N)c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c(=O)[nH]c2c1
InChIKey: CAAQXWCBWGARSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.49, ALogP 2.45, HBA 6, HBD 4, PSA 106.07, QED 0.42
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cccc(F)c5[nH]c4=O)nc3c2)CC1
InChIKey: XALNEEALNAULMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(F)c(F)cc5[nH]c4=O)nc3c2)CC1
InChIKey: RWBSHLPMAISSHT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.43, ALogP 2.68, HBA 5, HBD 3, PSA 94.04, QED 0.47
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3cc(OC)ccc23)c2ccccc21
InChIKey: PJQIBVPPWAUFQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.45, ALogP 5.75, HBA 3, HBD 0, PSA 31.23, QED 0.43
Compound (SMILES): CCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: PUBXDTLETUTKIJ-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.58, ALogP 7.16, HBA 2, HBD 0, PSA 18.46, QED 0.39
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2c(OC)ccc3ccccc23)c2ccccc21
InChIKey: POCUOUJJUBHVTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.51, ALogP 6.53, HBA 3, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c(C2(O)CCOCC2)c(OC)c1
InChIKey: WLPPOOUNJPNWKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.53, ALogP 4.95, HBA 4, HBD 1, PSA 47.92, QED 0.63
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@@]2(O)CCC[C@@H](C)C2)c(OC)c1
InChIKey: QRVATYZBDQGJCP-HOYKHHGWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.58, ALogP 6.35, HBA 3, HBD 1, PSA 38.69, QED 0.51
Compound (SMILES): CCCCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: FLUPOKVTJQLXSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.57, ALogP 4.02, HBA 8, HBD 1, PSA 74.48, QED 0.46
Compound (SMILES): COc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1
InChIKey: OJNPXUBDVGTOJJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.31, ALogP 1.77, HBA 7, HBD 1, PSA 77.23, QED 0.79
Compound (SMILES): c1cc(-c2cnn3nc(NC4CCCC4)ccc23)nc(NC2CC2)n1
InChIKey: LTNXNHHGQLANQP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.42, ALogP 3.12, HBA 7, HBD 2, PSA 80.03, QED 0.75
Compound (SMILES): C=Cc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1
InChIKey: RNTPQNNOOQMIBD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 278.32, ALogP 2.4, HBA 6, HBD 1, PSA 68, QED 0.79
Compound (SMILES): c1csc(-c2ccc3c(-c4ccnc(NC5CC5)n4)cnn3n2)c1
InChIKey: ULKTXVYWINYRCP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 334.41, ALogP 3.49, HBA 7, HBD 1, PSA 68, QED 0.62
Compound (SMILES): c1cc(OC[C@@H]2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [125I]iodoproxyfan from rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): CCc1ccc(S(=O)(=O)N(CC(=O)N(CC)CC)c2ccc(C)cc2)cc1
InChIKey: OLDJYSWECNTPCR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.53, ALogP 3.62, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): CS(=O)(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(S(C)(=O)=O)c1
InChIKey: ZCOJEMMXFPJJRU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.95, ALogP 3.15, HBA 10, HBD 2, PSA 136.58, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(S(C)(=O)=O)c1
InChIKey: HGNAWYKFKAMRLN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 2054 nM (pChEMBL 5.690000057220459)
Descriptors: MW 511.97, ALogP 3.12, HBA 10, HBD 3, PSA 148.61, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1
InChIKey: ISZCBHHDHSQMRQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.89, ALogP 2.85, HBA 9, HBD 3, PSA 145.53, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(N2CCOCC2)c1
InChIKey: PGOJQQUKXOHEMO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 503.97, ALogP 3.59, HBA 10, HBD 2, PSA 114.91, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIKey: GTORRVVNCWSJKS-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: AFUIBDRITZEBAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.5, ALogP 3.64, HBA 5, HBD 1, PSA 72.51, QED 0.61
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIKey: XFCLJVABOIYOMF-QPLCGJKRSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 4125 nM (pChEMBL 5.380000114440918)
Descriptors: MW 405.97, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: RJGQWQPBVRGEAH-NDAKHDILSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in phosphate-buffered saline buffer
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1347.2
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)NC12CC3(CCC=O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: UHBBAYIPBQDQCJ-VDBHKRJNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in phosphate-buffered saline buffer
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1151.14
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)NC12CC3(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: NDYYDFAZSNLCTN-LLQFKQOXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in phosphate-buffered saline buffer
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1460.36
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5c(F)cc(F)cc5[nH]c4=O)nc3c2)CC1
InChIKey: GGBRKXPKWAKIAS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.43, ALogP 2.68, HBA 5, HBD 3, PSA 94.04, QED 0.47
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(F)c(N(C)C)cc5[nH]c4=O)nc3c2)CC1
InChIKey: FHBAYWUJAVGYJR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 435.51, ALogP 2.61, HBA 6, HBD 3, PSA 97.28, QED 0.46
Compound (SMILES): CN1CCN(c2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c23)CC1
InChIKey: BBEVMAFPVMSMEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): CN1CCCC(Oc2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c23)C1
InChIKey: CTUHJNJXPMROFF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.46, ALogP 3.13, HBA 5, HBD 3, PSA 100.03, QED 0.5
Compound (SMILES): c1ccc2[nH]c(-c3cc[nH]n3)nc2c1
InChIKey: IYTGPPNUOLLGBE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 184.2, ALogP 1.95, HBA 2, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): CC(=O)Nc1c[nH]nc1-c1nc2ccccc2[nH]1
InChIKey: LEFKZSWCBZBDLU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: FPKSFXFWECAIBR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 303.33, ALogP 3.21, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)c1ccccc1
InChIKey: CMEKRUHUVGTVLK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.46, ALogP 3.04, HBA 5, HBD 3, PSA 98.93, QED 0.48
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(F)cc1
InChIKey: AKIIIZOJWRPEPQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.45, ALogP 3.18, HBA 5, HBD 3, PSA 98.93, QED 0.46
Compound (SMILES): Fc1ccc(-c2ccc3c(-c4ccnc(NC5CC5)n4)cnn3n2)cc1
InChIKey: RVSCHTJBVVTPSV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 346.37, ALogP 3.57, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): c1cc(-c2cnn3nc(N4CCOCC4)ccc23)nc(NC2CC2)n1
InChIKey: RLKIXFRFDGFKOP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.39, ALogP 1.6, HBA 8, HBD 1, PSA 80.47, QED 0.77
Compound (SMILES): c1cc(-c2cnn3nc(N4CCCC4)ccc23)nc(NC2CC2)n1
InChIKey: DVNFZJOHZGRBGM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.39, ALogP 2.36, HBA 7, HBD 1, PSA 71.24, QED 0.8
Compound (SMILES): Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1
InChIKey: XKYJKKJKDAGKNZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.28, ALogP 1.47, HBA 7, HBD 2, PSA 88.23, QED 0.75
Compound (SMILES): CC(C)Oc1ccc2c(-c3ccnc(NC4CC4)n3)cnn2n1
InChIKey: MFBCYZQBHGCRST-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.36, ALogP 2.55, HBA 7, HBD 1, PSA 77.23, QED 0.78
Compound (SMILES): FC(F)(F)CNc1nccc(-c2cnn3ncccc23)n1
InChIKey: JOSDAWJORYYQIX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 294.24, ALogP 2.16, HBA 6, HBD 1, PSA 68, QED 0.8
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: OIZZIGIDVRTSOX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 374.51, ALogP 3.37, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AIXCMUNOUXBXJD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 390.51, ALogP 3.07, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: RTEVSGHQXDGFOD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.38, ALogP 3.82, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XGESSNQODJMQDL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.47, ALogP 3.2, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: OVNXWLGFXQERGG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 385.49, ALogP 2.93, HBA 4, HBD 0, PSA 81.48, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(S(N)(=O)=O)c1
InChIKey: VBRHQHDVIDGQES-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 14117 nM (pChEMBL 4.849999904632568)
Descriptors: MW 512.96, ALogP 2.36, HBA 10, HBD 4, PSA 174.63, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(N2CCOCC2)c1
InChIKey: BPIJWWAOPXZGJB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 518.98, ALogP 3.55, HBA 10, HBD 3, PSA 126.94, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(NS(C)(=O)=O)c1
InChIKey: PUNOHVAFQIIDRY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 7175 nM (pChEMBL 5.139999866485596)
Descriptors: MW 526.98, ALogP 3.09, HBA 10, HBD 4, PSA 160.64, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1
InChIKey: GPZXMXXTXHYWJM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.9, ALogP 2.82, HBA 9, HBD 4, PSA 157.56, QED 0.4
Compound (SMILES): c1cc(CCn2ccnc2)c2ccsc2c1
InChIKey: ZEWHOUCPWZPPGK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 228.32, ALogP 3.34, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIKey: JMYVVZJJTRVCDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2cn1
InChIKey: UPKZNVQHJZHSGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 422.96, ALogP 4.22, HBA 4, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): COc1cccc2cc3n(c12)CCN(CCCCNC(=O)C1=Cc2ccccc2CN1)C3
InChIKey: AKMKMWQSLNWMNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.55, ALogP 3.51, HBA 5, HBD 2, PSA 58.53, QED 0.56
Compound (SMILES): COc1cccc2c1C1CCN(CCCCNC(=O)C3=Cc4ccccc4CN3)CC1=N2
InChIKey: ULYVPXBJTVSSBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 430.55, ALogP 3.61, HBA 5, HBD 2, PSA 65.96, QED 0.66
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YHRLBNOQGFVSSK-GGXWVIOLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 1035.33
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: SFIVOPLARTVWJB-JOHRSMMHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 117.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 877.13, ALogP 3.26, HBA 16, HBD 7, PSA 232.43, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: DRLFGGSHPHJCRP-NUOIGXOXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1034.3
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: OBRCETUNWRJYOJ-RNYCIUTISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 from human HeLa cells nuclear extract by cell free fluorimetric assay
Measurement: IC50 = 148.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 876.1, ALogP 3.8, HBA 16, HBD 6, PSA 235.26, QED 0.06
Compound (SMILES): COc1ccc(-c2csc(N/N=C3/CCCCC3C)n2)cc1
InChIKey: DKRVVZCXRBUGBO-CYVLTUHYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: LFEGKCKGGNXWDV-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 564.33, ALogP 1.65, HBA 5, HBD 7, PSA 194.16, QED 0.14
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: ZZASEPMMGWJWOV-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCAP cells using NAAG as substrate measured after 2 hrs by amplex red reagent based fluorescence assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 319.31, ALogP -0.81, HBA 5, HBD 6, PSA 179.05, QED 0.27
Compound (SMILES): CN1CCN(c2ccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c3c2)CC1
InChIKey: NZDKMYJOLQKUML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): COc1no[n+]([O-])c1-c1ccccc1
InChIKey: ULWGHRHEJUUPSY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 0.98, HBA 4, HBD 0, PSA 62.2, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: SOTHNRIRXPUQEZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.47, ALogP 3.43, HBA 5, HBD 4, PSA 110.96, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1F)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: HOPYTUITHBXQSC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.46, ALogP 3.57, HBA 5, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)Nc1c(F)cccc1F
InChIKey: MDHHYPFBVYJHPN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 453.45, ALogP 3.71, HBA 5, HBD 4, PSA 110.96, QED 0.37
Compound (SMILES): Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: NEWXQDRWGLAOAY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.79, ALogP 3.45, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1
InChIKey: ZRWNCIWVANTRGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 339.4, ALogP 1.32, HBA 8, HBD 1, PSA 80.47, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1
InChIKey: ZOTNSCLLJKXGSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.46, ALogP 3.7, HBA 8, HBD 1, PSA 74.48, QED 0.5
Compound (SMILES): CCN(CC)Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: HGHDRKJHOUHEHA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.46, ALogP 3.77, HBA 7, HBD 1, PSA 71.24, QED 0.53
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: ZXCOMJKMQVAETR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1822 nM (pChEMBL 5.739999771118164)
Descriptors: MW 444.48, ALogP 3.96, HBA 4, HBD 0, PSA 66.92, QED 0.62
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1C
InChIKey: DGFZLVPWGWQYLN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.51, ALogP 3.37, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: HTKDZZULNSMOEM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.92, ALogP 3.71, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1F
InChIKey: SSZGUNLFUXQOIZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 3372 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.47, ALogP 3.2, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cccc(C)c1
InChIKey: AULQUOVVGUPXLG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.51, ALogP 3.37, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): Clc1ccc2c(c1Nc1ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n1)OCO2
InChIKey: IVXGFXACZQBKSB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.98, ALogP 4.02, HBA 10, HBD 2, PSA 93.24, QED 0.51
Compound (SMILES): NC(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(N2CCOCC2)c1
InChIKey: IITDSYICYIVZSK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 468.9, ALogP 3.28, HBA 9, HBD 3, PSA 123.86, QED 0.5
Compound (SMILES): NC(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1
InChIKey: MCPINKCJNXYHSN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.82, ALogP 2.54, HBA 8, HBD 4, PSA 154.48, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(N(C)C)c3ccccc23)cc1
InChIKey: AGCZLPSWSLXJRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.42, ALogP 4.2, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1ccc(C(=O)c2ccc(N(C)C)cc2)c2ccccc12
InChIKey: JQMVBTGXLWRZBN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 305.38, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)c(Cl)c1)NS2(=O)=O
InChIKey: PCOWAPVQYNMIMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.74, ALogP 4.55, HBA 4, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc3ccccc3c1)NS2(=O)=O
InChIKey: DZIHLSNSMOYORU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.91, ALogP 4.39, HBA 4, HBD 1, PSA 63.24, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)NC(C(=O)c1ccc(Cl)cc1)S2
InChIKey: OCSDHEOJKJQNEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)NC(C(=O)c1ccc(Cl)c(Cl)c1)S2
InChIKey: RYCBRKHBTZTJPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.74, ALogP 4.55, HBA 4, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)NC(C(=O)c1ccc3ccccc3c1)S2
InChIKey: XPBQTJKKSXHOFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.91, ALogP 4.39, HBA 4, HBD 1, PSA 63.24, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: DIKVXFLKJHUGJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.27, ALogP 3.59, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N[C@H]1CCOC1=O
InChIKey: LLVABQOHQXBNMY-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 267.71, ALogP 1.7, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(CCc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: GHEXVRXCMQRNMA-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.16, ALogP 1.66, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CSc1ccc(CCC(=O)N[C@H]2CCOC2=O)cc1
InChIKey: YPUUYZKMXWZLHU-LBPRGKRZSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 279.36, ALogP 1.77, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: RZEZMFGPIBIOGS-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 301.26, ALogP 2.07, HBA 3, HBD 1, PSA 55.4, QED 0.87