lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: UAKAZEQUWPXSOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by radiometric assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: DBPGHZGPUBWOQS-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 355.5, ALogP 1.68, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: UWPLTDHTKJMSCU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 365.38, ALogP 2.25, HBA 3, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: UWYCQAWAVUDULH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 393.43, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: VGSQNAQYXKTCLP-IGQOVBAYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YMYODBBUEFCWGO-LXTVHRRPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 305.42, ALogP -0.27, HBA 6, HBD 4, PSA 93.39, QED 0.42
Compound (SMILES): CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: LLUQYJRYJAPGMA-QKPAOTATSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.44, ALogP 0.12, HBA 6, HBD 4, PSA 93.39, QED 0.4
Compound (SMILES): CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RCXJPSZNTHETPE-YYIAUSFCSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.47, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: QKGFRVNZERLSSG-XMTFNYHQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 347.5, ALogP 0.9, HBA 6, HBD 4, PSA 93.39, QED 0.37
Compound (SMILES): CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZDHLSZPFRBINKG-FCGDIQPGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.52, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.35
Compound (SMILES): CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SXPLUAKSZJTQBC-IYWMVGAKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.55, ALogP 1.68, HBA 6, HBD 4, PSA 93.39, QED 0.33
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
InChIKey: SQBGXZIKFRKWJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 415.46, ALogP 5.35, HBA 3, HBD 1, PSA 53.68, QED 0.46
Compound (SMILES): CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IEHSRERHOYOHOA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.5, ALogP 2.71, HBA 7, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: LWHDLJDNHJFUSI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 308.4, ALogP 0.91, HBA 6, HBD 0, PSA 77.51, QED 0.59
Compound (SMILES): CCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: BXWKQAHPQICDHI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 322.43, ALogP 1.3, HBA 6, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: FDPYTWXXVNVJLZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 336.46, ALogP 1.69, HBA 6, HBD 0, PSA 77.51, QED 0.56
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human cyclophilin F by surface plasmon resonance method
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12
InChIKey: QXTWSUQCXCWEHF-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 375.43, ALogP 3.69, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
InChIKey: KVQYHOITLPMKDW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 315.33, ALogP 4.22, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12
InChIKey: XNRLOZWUTBNQJG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.39, ALogP 4.14, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): COc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: ORFKRAIKKNYTFV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 345.36, ALogP 4.23, HBA 5, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12
InChIKey: PZXKXPGUQKOESU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 367.77, ALogP 5.02, HBA 4, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ccncc12
InChIKey: ROVRRTZZCDGHGR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 2933 nM (pChEMBL 5.53000020980835)
Descriptors: MW 333.32, ALogP 4.36, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ccncc12
InChIKey: FDLMFILSLBXXIV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: VLZBNNUEXCARSV-JCMHNJIXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 351.36, ALogP 3.87, HBA 7, HBD 2, PSA 96.95, QED 0.42
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn32)C1
InChIKey: SCJMHNYQTKWNRD-NDQYQSCMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 440.48, ALogP 4.36, HBA 7, HBD 2, PSA 102.22, QED 0.43
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2nc3ccccc3[nH]2)CC1
InChIKey: ZBWFGEZHUGGSNJ-YHBQERECSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 596.67, ALogP 7.12, HBA 7, HBD 3, PSA 126.88, QED 0.19
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-RMMPXIALSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: DKTGZHHOFGETSP-FAVJIJCPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.84, ALogP 5.41, HBA 11, HBD 2, PSA 126.55, QED 0.12
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-UZZWPBEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](C(=O)O)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: FPBTWIVPYYOXID-SJIOWJNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 723.82, ALogP 5.5, HBA 11, HBD 2, PSA 143.62, QED 0.11
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-WZDZUFSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by pNPP hydrolysis assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 769.89, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-WZDZUFSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by pNPP hydrolysis assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-LWQOTUEFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by pNPP hydrolysis assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 769.9, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-LWQOTUEFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by pNPP hydrolysis assay
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(CNC(=O)c2ccccc2)nn1
InChIKey: PKTCPLNNXNCGKY-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.4, ALogP 1.87, HBA 7, HBD 2, PSA 106.34, QED 0.61
Compound (SMILES): O=C(NCc1cn([C@@H](Cc2ccc(O)cc2)C(=O)O)nn1)c1ccccc1
InChIKey: KQCGNMQJSGNNRT-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.38, ALogP 1.78, HBA 6, HBD 3, PSA 117.34, QED 0.59
Compound (SMILES): Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: QITCSTCJTLZZMU-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human PKCeta by RFBA assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.39, ALogP 0.8, HBA 5, HBD 2, PSA 88.32, QED 0.86
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding affinity to ROCK1
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=C(CCC1=CCN(CCCc2ccc3ccccc3c2)C1=O)NO
InChIKey: ZIQAJFVTKUTVEP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.41, ALogP 2.83, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-XZVFQGBBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-QBYKQQEBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-OCPPCWRMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N3CCCC(CO)C3)c2)c(C)c1
InChIKey: OKEMHXYCVVXUPH-PMCHYTPCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 575.78, ALogP 5.25, HBA 7, HBD 3, PSA 99.49, QED 0.25
Compound (SMILES): O=C1C=C(Cc2ccc3ccccc3c2)C(=O)C=C1O
InChIKey: QEGICUFYTZGKRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Competitive inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using 40 uM of arachidonic acid as substrate preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 264.28, ALogP 2.9, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: YOGIUKKDKOWWHX-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 486.01, ALogP 7.21, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: ULCPSNSFZVTANO-RLSLOFABSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 502.01, ALogP 6.18, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: NJQWANVVYVPHJE-KHOMTPLRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.02, ALogP 6.52, HBA 4, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
InChIKey: OLLRSJLKNAIFCJ-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 558.41, ALogP 7.75, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): O=C(Nc1ccc(OC2(C(=O)O)CC2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: QIOGTBSZDDTWRV-MHZLTWQESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 598.02, ALogP 7.53, HBA 5, HBD 2, PSA 93.45, QED 0.22
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: BFWQNCCFSCRIGZ-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 565.99, ALogP 6.71, HBA 6, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3ccccc32)c(C(F)(F)F)c1
InChIKey: HGULPEXUXHAGBL-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 555.98, ALogP 7.83, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(OC)n1
InChIKey: UBXGEZISKCURBV-RPPIVITFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.61, ALogP 5.27, HBA 7, HBD 2, PSA 115.57, QED 0.39
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of human recombinant ERK5 in cell free system after 90 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: HEECBHPHEJLGSX-UUSSSYRCSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 in cell free system after 90 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.84, ALogP 4.1, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: GLRILJLJSBHYAR-GXTWGEPZSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 in cell free system after 90 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 368.86, ALogP 4.02, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-UUSSSYRCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: HZJBJCWWHLYIKV-GXTWGEPZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.31, ALogP 4.18, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: HEECBHPHEJLGSX-MDUKQBBOSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 in cell free system after 90 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.84, ALogP 4.1, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-MDUKQBBOSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 in cell free system after 90 mins
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-kit kinase in cell free system after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant ERK2 expressed in E.coli after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-ZONRLMOZSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: KSAUCBGUWGWPDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: Radioligand binding assay using 5-HT6 receptors.
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 333.44, ALogP 2.9, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YPVOSIDECMYMTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT2B receptor
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 316.39, ALogP 2.22, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): COc1ccccc1OC
InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)cc1
InChIKey: OHBQPCCCRFSCAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)c(OC)c1
InChIKey: AGIQIOSHSMJYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 168.19, ALogP 1.71, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): Cl.NC1CCc2ccccc2CC1=O
InChIKey: YGGOSFPNPAAKEW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Mus musculus
UniProt: P97449
Assay: Inhibition of mouse APN using L-leucine-p-nitroanilide as substrate measured every 10 mins for 2 hrs by spectrophotometric analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 175.23, ALogP 1.07, HBA 2, HBD 1, PSA 43.09, QED 0.6
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: PTMZDVIBDZFFRW-JCMHNJIXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.43, ALogP 4.34, HBA 7, HBD 2, PSA 83.81, QED 0.41
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: UAKAZEQUWPXSOS-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 345.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: UWPLTDHTKJMSCU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.38, ALogP 2.25, HBA 3, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: UWYCQAWAVUDULH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 393.43, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: VGSQNAQYXKTCLP-IGQOVBAYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YMYODBBUEFCWGO-LXTVHRRPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.42, ALogP -0.27, HBA 6, HBD 4, PSA 93.39, QED 0.42
Compound (SMILES): CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RCXJPSZNTHETPE-YYIAUSFCSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of NLGase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of AMP-DNM by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 333.47, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: QKGFRVNZERLSSG-XMTFNYHQSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.5, ALogP 0.9, HBA 6, HBD 4, PSA 93.39, QED 0.37
Compound (SMILES): CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZDHLSZPFRBINKG-FCGDIQPGSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.52, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.35
Compound (SMILES): CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SXPLUAKSZJTQBC-IYWMVGAKSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.55, ALogP 1.68, HBA 6, HBD 4, PSA 93.39, QED 0.33
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
InChIKey: SQBGXZIKFRKWJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 415.46, ALogP 5.35, HBA 3, HBD 1, PSA 53.68, QED 0.46
Compound (SMILES): CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IEHSRERHOYOHOA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.5, ALogP 2.71, HBA 7, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
InChIKey: LWHDLJDNHJFUSI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis based fluorescence spectrophotometry
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 308.4, ALogP 0.91, HBA 6, HBD 0, PSA 77.51, QED 0.59
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using [3H]estradiol-17beta-glucuronide substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
InChIKey: KVQYHOITLPMKDW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.33, ALogP 4.22, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): COc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: ORFKRAIKKNYTFV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 2325 nM (pChEMBL 5.630000114440918)
Descriptors: MW 345.36, ALogP 4.23, HBA 5, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12
InChIKey: PZXKXPGUQKOESU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 367.77, ALogP 5.02, HBA 4, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: VLZBNNUEXCARSV-JCMHNJIXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 351.36, ALogP 3.87, HBA 7, HBD 2, PSA 96.95, QED 0.42
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn32)C1
InChIKey: SCJMHNYQTKWNRD-NDQYQSCMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 440.48, ALogP 4.36, HBA 7, HBD 2, PSA 102.22, QED 0.43
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2nc3ccccc3[nH]2)CC1
InChIKey: ZBWFGEZHUGGSNJ-YHBQERECSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 596.67, ALogP 7.12, HBA 7, HBD 3, PSA 126.88, QED 0.19
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-RMMPXIALSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: DKTGZHHOFGETSP-FAVJIJCPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.84, ALogP 5.41, HBA 11, HBD 2, PSA 126.55, QED 0.12
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-UZZWPBEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](C(=O)O)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: FPBTWIVPYYOXID-SJIOWJNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 723.82, ALogP 5.5, HBA 11, HBD 2, PSA 143.62, QED 0.11
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-WZDZUFSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 by pNPP hydrolysis assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 769.89, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-WZDZUFSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 by pNPP hydrolysis assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08