lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)n2nc(SCc3cccc(Cl)c3)nc2n1
InChIKey: BREFQHHKHCSFTB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 306.78, ALogP 3.08, HBA 6, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CCCCn1cc2cccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)c2n1
InChIKey: JXUYBLOQORRIJO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 375.48, ALogP 5.08, HBA 6, HBD 1, PSA 56.9, QED 0.49
Compound (SMILES): COc1cc(Nc2cccc3oc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: IORHEWUNLZVUCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 5289 nM (pChEMBL 5.28000020980835)
Descriptors: MW 414.44, ALogP 5.88, HBA 6, HBD 1, PSA 65.11, QED 0.39
Compound (SMILES): COc1ccccc1-c1nc2c(Nc3ccc(-n4cnc(C)c4)c(OC)c3)cccc2o1
InChIKey: RCSXZCSMRDNFEL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 426.48, ALogP 5.75, HBA 7, HBD 1, PSA 74.34, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3oc(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: NPYAHWBZOQFCKU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.47, ALogP 5.8, HBA 6, HBD 1, PSA 65.11, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3oc(CC(C)C)nc23)ccc1-n1cnc(C)c1
InChIKey: KLANZYRAJYUNCV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.46, ALogP 5.27, HBA 6, HBD 1, PSA 65.11, QED 0.5
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ncc1-n1cnc(C)c1
InChIKey: HZBCNIXRPWTDIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)cnc1-n1cnc(C)c1
InChIKey: IPLJMLVASBJBRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide to human ERG expressed in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)nc2)cn1
InChIKey: SBMTYDPNLHAVKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide to human ERG expressed in HEK293 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.45, ALogP 5.01, HBA 6, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)cn2)cn1
InChIKey: XZGMRTZEDNSSBH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide to human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.45, ALogP 5.01, HBA 6, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C)cc2F)cn1
InChIKey: XFFCCMXGPAYYCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide to human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 5.76, HBA 5, HBD 1, PSA 47.67, QED 0.41
Compound (SMILES): COc1cc(Nc2nccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: GDJPLNOSDZIINK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): COc1nc(Nc2nc(C)cc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: GVJIEVCGSQIRLS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.49, ALogP 4.72, HBA 8, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): COc1cc(Nc2cccn3cc(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: DTDGCUJDBGTFHK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.48, ALogP 5.31, HBA 6, HBD 1, PSA 56.38, QED 0.4
Compound (SMILES): COc1cc(Nc2cccn3cc(C)nc23)ccc1-n1cnc(C)c1
InChIKey: WTWKCPYLDIPNAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.4, ALogP 3.89, HBA 6, HBD 1, PSA 56.38, QED 0.62
Compound (SMILES): CCCCc1cn2cccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)c2n1
InChIKey: ZDPVIKTXARJCHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 375.48, ALogP 4.92, HBA 6, HBD 1, PSA 56.38, QED 0.5
Compound (SMILES): COc1cc(Nc2cccn3cc(C4CCOCC4)nc23)ccc1-n1cnc(C)c1
InChIKey: JVMOONMGHIUQTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 403.49, ALogP 4.47, HBA 7, HBD 1, PSA 65.61, QED 0.53
Compound (SMILES): COc1cc(Nc2cccc3[nH]c(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: PCAZIKURHILOSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 413.46, ALogP 5.62, HBA 5, HBD 2, PSA 67.76, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-n1cnc(C)c1
InChIKey: PKOGOXGNANMYSK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.54, ALogP 6.67, HBA 6, HBD 1, PSA 56.9, QED 0.31
Compound (SMILES): COc1cccc(-c2nc3c(Nc4ccc(-n5cnc(C)c5)c(OC)c4)cccc3n2C)c1
InChIKey: FYBNSZAREGIYIO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.52, ALogP 5.5, HBA 7, HBD 1, PSA 66.13, QED 0.38
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2F)n3C)ccc1-n1cnc(C)c1
InChIKey: OABVPHMXGVFMQT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.47, ALogP 5.76, HBA 6, HBD 1, PSA 56.9, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3c2nc(Cc2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: NIPRNOLKWXJBCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.51, ALogP 5.55, HBA 6, HBD 1, PSA 56.9, QED 0.38
Compound (SMILES): COc1cc(Nc2cccc3c2nc(C)n3C)ccc1-n1cnc(C)c1
InChIKey: BBYCLPSSRHOZFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.42, ALogP 4.13, HBA 6, HBD 1, PSA 56.9, QED 0.6
Compound (SMILES): COc1cc(Nc2cccc3c2nc(CC(C)C)n3C)ccc1-n1cnc(C)c1
InChIKey: LRQJTZQAUITTSY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.5, ALogP 5.02, HBA 6, HBD 1, PSA 56.9, QED 0.5
Compound (SMILES): COc1cc(Nc2cccc3c(C)n(-c4ccc(F)cc4F)nc23)ccc1-n1cnc(C)c1
InChIKey: YPACEIHNUIXWIN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 445.47, ALogP 5.86, HBA 6, HBD 1, PSA 56.9, QED 0.37
Compound (SMILES): COc1cccc(-n2cc3cccc(Nc4ccc(-n5cnc(C)c5)c(OC)c4)c3n2)c1
InChIKey: DKRNLLWDQREMQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 425.49, ALogP 5.28, HBA 7, HBD 1, PSA 66.13, QED 0.4
Compound (SMILES): COc1cccc(-n2nc3c(Nc4ccc(-n5cnc(C)c5)c(OC)c4)cccc3c2C)c1
InChIKey: HHCGWONBKCJWOU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.52, ALogP 5.59, HBA 7, HBD 1, PSA 66.13, QED 0.37
Compound (SMILES): COc1cc(Nc2cccc3cn(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: UOTIXMXOYZCICU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.48, ALogP 5.47, HBA 6, HBD 1, PSA 56.9, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3cn(C)nc23)ccc1-n1cnc(C)c1
InChIKey: VFBJOWURJQKUOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 2252 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 56.9, QED 0.62
Compound (SMILES): COc1cc(Nc2cccn3c(-c4ccc(F)cc4)cnc23)ccc1-n1cnc(C)c1
InChIKey: QNBUSGLYJPTVTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 413.46, ALogP 5.39, HBA 6, HBD 1, PSA 56.38, QED 0.42
Compound (SMILES): COc1cccc(-c2cn3cccc(Nc4ccc(-n5cnc(C)c5)c(OC)c4)c3n2)c1
InChIKey: KKTKXODALPAAFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 425.49, ALogP 5.26, HBA 7, HBD 1, PSA 65.61, QED 0.4
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4ccccc4)nc23)ccc1-n1cnc(C)c1
InChIKey: XCWPHVYPYBQTGC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.47, ALogP 5.25, HBA 6, HBD 1, PSA 56.38, QED 0.44
Compound (SMILES): COc1cc(Nc2cccn3c(C)c(-c4ccccc4)nc23)ccc1-n1cnc(C)c1
InChIKey: UWIHFIMRTPGRMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.49, ALogP 5.56, HBA 6, HBD 1, PSA 56.38, QED 0.41
Compound (SMILES): COc1cc(Nc2cccn3c(C)c(-c4ccccc4C(F)(F)F)nc23)ccc1-n1cnc(C)c1
InChIKey: SLWLCVIREPCKSX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 477.49, ALogP 6.57, HBA 6, HBD 1, PSA 56.38, QED 0.31
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4cccnc4)nc23)ccc1-n1cnc(C)c1
InChIKey: BCTORKUXVGTWJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.45, ALogP 4.64, HBA 7, HBD 1, PSA 69.27, QED 0.47
Compound (SMILES): CC1(C)CN(CC/C=C2/c3cc(C(=O)O)ccc3OCc3ncccc32)C[C@H](c2ccc(Cl)cc2)[C@H]1O
InChIKey: QKMUXXQVPOBBPT-VQMMKQGYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to muscarinic M2 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.04, ALogP 5.63, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: RKWKLTLIBREDHD-DEOSSOPVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.99, ALogP 3.39, HBA 6, HBD 4, PSA 94.06, QED 0.43
Compound (SMILES): NCC1CCCN(C(=O)c2ccc3c(c2)C(C(=O)NC2CCN(C/C4=C/CCCCCCC4)CC2)c2ccccc2O3)C1
InChIKey: AAPRNHKWNGDTOT-NSKAYECMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 584.81, ALogP 5.99, HBA 5, HBD 2, PSA 87.9, QED 0.41
Compound (SMILES): CO[C@@H]1COCC[C@@H]1NC1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIKey: MTMDXAIUENDNDL-FGAQOYRHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.55, ALogP 3.57, HBA 5, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): Cc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: LUUMLYXKTPBTQR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.87, ALogP 4.37, HBA 6, HBD 2, PSA 117.7, QED 0.4
Compound (SMILES): NC(=O)c1ccc(CNC(=O)NC[C@@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1
InChIKey: GPLUUMAKBFSDIE-QGZVFWFLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.35, ALogP 2.79, HBA 4, HBD 3, PSA 96.69, QED 0.6
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(NC(=O)CO)c1
InChIKey: JVBQEIRQUCWMTR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 506.99, ALogP 3.54, HBA 8, HBD 3, PSA 122.55, QED 0.34
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCC(S(C)(=O)=O)CC2)CC1
InChIKey: AESXAJXKMUNYJP-ZWFIUULVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to CCR5
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 638.84, ALogP 5, HBA 6, HBD 0, PSA 91.83, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIKey: JRWROCIMSDXGOZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 444.94, ALogP 4.3, HBA 4, HBD 1, PSA 90.18, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl
InChIKey: YQYFEGTYCUQBEI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 assessed as inhibition of neutrophil shape change
Measurement: IC50 = 310.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.32, ALogP 3.08, HBA 5, HBD 4, PSA 110.77, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)nn1
InChIKey: OIXSYJAHIPQFMO-RUZDIDTESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor expressed in human PC3 cells inhibition of histamine-induced calcium influx by cell based assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 487.58, ALogP 3.63, HBA 5, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): O=C(O)Cc1ccc2c(c1)/C(=C/Cn1cnc3ccccc31)c1ccccc1CO2
InChIKey: PBRKOTIXSRNWLJ-RGVLZGJSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TXA2 receptor receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.45, ALogP 4.69, HBA 4, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): O=C(O)Cc1ccc2c(c1)/C(=C/CN1CCCC(Cc3ccccc3)C1)c1ccccc1CO2
InChIKey: DFOFEBXXZMVAGG-MZJWZYIUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.58, ALogP 5.59, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CCC1=C[C@@](CC)(C[C@H](/C=C/[C@H](C)O)CC)O/C1=C\C(=O)OC
InChIKey: YNPVSGZQMXBKIO-CEJKPMKJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma ligand binding domain transfected in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.91, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCC1=C[C@@](CC)(C[C@H](/C=C/C(C)=O)CC)OC1=O
InChIKey: YKBFZCLRVPKNRE-FTJFNGAWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma ligand binding domain transfected in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.36, ALogP 3.59, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CCC1=C[C@@](CC)(C[C@H](/C=C/C(C)=O)CC)O/C1=C\C(=O)OC
InChIKey: DCHODBHTJLPAJL-WJNDYHRLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma ligand binding domain transfected in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.43, ALogP 4.12, HBA 4, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)C)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: OSDYJCFGRBVWAT-WRWLIDTKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.58, ALogP 4, HBA 6, HBD 2, PSA 81.59, QED 0.58
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: JVKUGJVIBUMCFL-WRWLIDTKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.57, ALogP 2.97, HBA 7, HBD 3, PSA 101.82, QED 0.47
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: LMKXBYYGJWCTTQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric analysis
Measurement: Ki = 15430 nM (pChEMBL 4.809999942779541)
Descriptors: MW 421.47, ALogP 0.53, HBA 9, HBD 4, PSA 179.03, QED 0.46
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cn2)CC1
InChIKey: KIZAIPYPBOOMIP-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by spectrophotometric assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 437.46, ALogP 0.62, HBA 11, HBD 3, PSA 175.13, QED 0.48
Compound (SMILES): CCOC(=O)CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
InChIKey: WXSWGAQMSKCADT-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by spectrophotometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 522.57, ALogP 1.18, HBA 12, HBD 2, PSA 179.75, QED 0.4
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(CCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: JFXCDKAYLSVCHK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS by spectrophotometric analysis
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 480.53, ALogP 0.61, HBA 11, HBD 3, PSA 173.68, QED 0.4
Compound (SMILES): CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(C(=O)OC)CC1
InChIKey: PKSDTUKOOGTHBT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric analysis
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 464.53, ALogP 1.78, HBA 10, HBD 3, PSA 162.24, QED 0.46
Compound (SMILES): CCc1cc(C(=O)N2CCC(C(=O)OC)CC2)ccc1NCc1cnc2nc(N)nc(N)c2n1
InChIKey: GIVNLDZUMCJFAG-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by spectrophotometric assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.53, ALogP 1.78, HBA 10, HBD 3, PSA 162.24, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N4CCC(C(=O)O)CC4)cc3)cnc2n1
InChIKey: BRALFIYXTYQKRH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 422.45, ALogP 1.13, HBA 9, HBD 4, PSA 173.24, QED 0.47
Compound (SMILES): COC(C)(C)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: BRCOIQMZYMWNIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as reduction in pAKT level by immunoblotting method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.48, ALogP 2.45, HBA 9, HBD 1, PSA 99.28, QED 0.73
Compound (SMILES): COC1(c2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3c2C)COC1
InChIKey: XOZLHJMDLKDZAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as reduction in pAKT level by immunoblotting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.49, ALogP 1.75, HBA 10, HBD 1, PSA 108.51, QED 0.68
Compound (SMILES): CC1(C)OCCc2c1sc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIKey: HCOIXYNBLGBZPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360 to 2549 amino acids) assessed as reduction in phosphorylation of (GFP)-4-EBP1 after 30 mins by FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.49, ALogP 2.37, HBA 9, HBD 1, PSA 99.28, QED 0.7
Compound (SMILES): CC1(C)COC1c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: TVBMHSCAUHDXHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360 to 2549 amino acids) assessed as reduction in phosphorylation of (GFP)-4-EBP1 after 30 mins by FRET assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.49, ALogP 2.66, HBA 9, HBD 1, PSA 99.28, QED 0.72
Compound (SMILES): Cc1csc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: LCHKOZULFQXJIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in PIP3 formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 328.4, ALogP 1.88, HBA 8, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: NVJOGFOHISBAHG-SSDVNMTOSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.83, ALogP 4.5, HBA 5, HBD 3, PSA 116.86, QED 0.3
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIKey: NRJRCKIOCQMNMC-BHGWPJFGSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.86, ALogP 3.69, HBA 4, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIKey: AFAJOMGRNOVMMO-MFKUBSTISA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 361.45, ALogP 5.09, HBA 3, HBD 3, PSA 73.72, QED 0.34
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3cccnc3c2)c1
InChIKey: KKKTYCDDJCZBJH-AFUMVMLFSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 362.43, ALogP 4.49, HBA 4, HBD 3, PSA 86.61, QED 0.36
Compound (SMILES): CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: JWOVCCOMDVBTGP-KKMKTNMSSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.85, ALogP 5.79, HBA 3, HBD 2, PSA 62.72, QED 0.47
Compound (SMILES): CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIKey: WXGRHLURVURBAO-BRJLIKDPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.88, ALogP 3.87, HBA 4, HBD 3, PSA 105.81, QED 0.5
Compound (SMILES): CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIKey: UTPHQVHYYWPKCH-WGOQTCKBSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.47, ALogP 5.27, HBA 3, HBD 2, PSA 62.72, QED 0.47
Compound (SMILES): C/C(=N\OCCN)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: MAIRRISEQUGPIE-DHRITJCHSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.9, ALogP 4, HBA 6, HBD 3, PSA 131.88, QED 0.25
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc3ccccc23)c1
InChIKey: JAXPZBLWDWWNRK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.46, ALogP 5.93, HBA 1, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ncccc3c2)c1
InChIKey: HSVMDVBLVIVBJB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3cccnc3c2)c1
InChIKey: JLXUUGWMXGRFPB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cnc3ccccc3c2)c1
InChIKey: BQFJQQLFAQDPPT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3n2)c1
InChIKey: ZSXBOBMHHCDESR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.45, ALogP 5.32, HBA 2, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC(C)(NC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1
InChIKey: KPPHXSVTHKCLAG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.36, ALogP 2.91, HBA 2, HBD 4, PSA 89.78, QED 0.6
Compound (SMILES): CC(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIKey: NZFZDMBBROWZBS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.47, ALogP 6.02, HBA 1, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): CC(O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: QFIBLESNRBUFEZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.83, ALogP 4.45, HBA 2, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(Cl)c(C(N)=O)c1)c1cccc(-c2ccccc2)c1
InChIKey: BOHKQKAYWFQSFN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.9, ALogP 5.16, HBA 2, HBD 3, PSA 84.22, QED 0.55
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: XITOHTVDJHEGNI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.88, ALogP 6.06, HBA 1, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): CC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: PFCWNBTUBOOYDC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 330.82, ALogP 4.6, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: KNXFXTKCRCTBKY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.81, ALogP 5.62, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIKey: PTPXOEDNFHJBRH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 373.84, ALogP 3.7, HBA 3, HBD 3, PSA 101.29, QED 0.7
Compound (SMILES): CC(=O)c1cccc(C(C)NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: BCAYZHCYPSFDPK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.79, ALogP 4.43, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(=O)c1cccc(CNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UPQVCGSKRBMVRP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.76, ALogP 3.86, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): NC(=O)c1cc(NC(=O)NC2(c3cccc(-c4ccccc4)c3)CC2)ccc1Cl
InChIKey: QOBOFNYVIXDTNK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.89, ALogP 4.92, HBA 2, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N(C)c2ccc(Cl)cc2)c1
InChIKey: GWKKUXJYZAJPGI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.87, ALogP 5.45, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC(=O)c1cccc(C(C)(C)NC(=O)Oc2ccc(Cl)cc2)c1
InChIKey: OORKHQSXFNTMDV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 331.8, ALogP 4.57, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(=O)c1cccc(C(C)(C)NC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: MGQOYFQBTSTVOK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 329.83, ALogP 4.14, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(=O)c1cccc(C(C)(C)OC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: CHRJASPKGJUMRU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.8, ALogP 5.03, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: LORXIJMHWYBXHQ-KBKYJPHKSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.83, ALogP 5.61, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2)c1
InChIKey: VNZJNHBOUBHACP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 294.4, ALogP 4.78, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UGJSDSSWALXBBW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.84, ALogP 5.43, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1
InChIKey: UILINQCNOUGMOK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.29, ALogP 5.54, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(Cl)c2)c1
InChIKey: JPVXQQIRXPTSKW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.84, ALogP 5.43, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2Cl)c1
InChIKey: RIYGOILWUZNALZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.84, ALogP 5.43, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: DRHCZTYWOCYUQU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.51, ALogP 6.07, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: LTPNWLIOFOZNRE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.29, ALogP 6.08, HBA 1, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: NTLVMPJCDHOJPI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.84, ALogP 6.45, HBA 1, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(OC)c2)c1
InChIKey: FGTUYFYJHQBMPK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.87, ALogP 5.44, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIKey: OWICRHOFTKSGBT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.87, ALogP 4.53, HBA 2, HBD 3, PSA 84.22, QED 0.72
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)NC)c2)c1
InChIKey: CQDSXMMXXHYCLU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.9, ALogP 4.79, HBA 2, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)c1
InChIKey: ORLSJKGKUHETDK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.92, ALogP 5.13, HBA 2, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: ZKSZFXHGAMGGFJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.43, ALogP 4.55, HBA 3, HBD 2, PSA 59.59, QED 0.85