lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
InChIKey: BADFIDKPYNKNRT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.09, ALogP 7.67, HBA 7, HBD 2, PSA 88, QED 0.09
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(F)c(F)c3)cs2)n1)C(=O)O
InChIKey: NBDVIFBREKXVQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 499.01, ALogP 6.79, HBA 7, HBD 2, PSA 88, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(F)cc3F)cs2)n1)C(=O)O
InChIKey: JFBGJEBGHJREEF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.01, ALogP 6.79, HBA 7, HBD 2, PSA 88, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)O
InChIKey: WHPKZOOGSDASKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 508.03, ALogP 6.42, HBA 9, HBD 2, PSA 131.14, QED 0.07
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4c(c3)CCCC4)cs2)n1)C(=O)O
InChIKey: VHDYUNNUMXSWAO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 517.12, ALogP 7.39, HBA 7, HBD 2, PSA 88, QED 0.12
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)c(C)s2)n1)C(=O)O
InChIKey: CKKWYHLKASEGLQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.06, ALogP 6.82, HBA 7, HBD 2, PSA 88, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)c(C)s2)n1)C(=O)O
InChIKey: STHHWRMRUPLWFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 555.95, ALogP 7.58, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIKey: XTFGRKCWJGQLHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 497.47, ALogP 7.17, HBA 7, HBD 2, PSA 88, QED 0.13
Compound (SMILES): CCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIKey: HPJALSYEFMQTCL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 469.42, ALogP 6.39, HBA 7, HBD 2, PSA 88, QED 0.21
Compound (SMILES): CCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIKey: LCLBMLWDCVQHCX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated 5 to 10 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 441.37, ALogP 5.61, HBA 7, HBD 2, PSA 88, QED 0.28
Compound (SMILES): CC[C@@H](Cc1ccc(O)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: FUKQDYZBSPYJEJ-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 361.51, ALogP 3.93, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC[C@@H](Cc1ccc(O)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JQDUVTPGLRBCNA-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.53, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(Cc1ccccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JLMKYNGLORSHHP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 345.51, ALogP 4.22, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCC(Cc1cccc(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: YXGACPVGUQXDFZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.51, ALogP 4.22, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCC(Cc1ccc(C)cc1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: DXXYZQHCMYWYJO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.51, ALogP 4.22, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCC(Cc1c(C)cccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: QGKBVDLQECAUMM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cccc(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: GWBHDCFCUBNVKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1ccc(C)cc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: BSSCIPHDXVAFCI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cc(C)ccc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: PUCKHCPITYMJIM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cc(C)cc(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: MPLPTTLNPDVGGI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.54, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCC(Cc1cc(F)cc(F)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: IMDWWFBCGVBAMW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 367.46, ALogP 4.19, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CCC(Cc1cc(Cl)cc(Cl)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: YBIHCFXAMSLIHT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.37, ALogP 5.22, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCC(Cc1cccc2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: SGPHLLUCLSONGK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.54, ALogP 5.06, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CCC(Cc1ccc2ccccc2c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: FXSCCOANJPANKE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 381.54, ALogP 5.06, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CCC(Cc1ccc(OC)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JQMVFHXSBNJQRP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 389.56, ALogP 4.54, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CCC(Cc1ccc(O)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: JQDUVTPGLRBCNA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.53, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(Cc1cc(C)c(OC)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: WNDGXHOAOJXNHG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.56, ALogP 4.54, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CCC(Cc1cc(C)c(O)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: QAIBFISDVFSRKN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.53, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(Cc1ccc(O)c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: SFFRJYDGTHMNDH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.54, ALogP 4.77, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CC[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: PPUNHWFUTBMUGU-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.48, ALogP 3.62, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC[C@@H](Cc1ccc(O)cc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: KIXSJEJHLVMNMZ-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.51, ALogP 3.93, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1nc2ccncc2n2c(-c3ccccc3Cl)nnc12
InChIKey: SNQXTEAQGLZIDL-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of 6-His-tagged human recombinant PDE9A1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.73, ALogP 3.3, HBA 5, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: YFRBKEVUUCQYOW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.1479 nM (pChEMBL 9.829999923706055)
Descriptors: MW 377.49, ALogP 3.95, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: FGQLNLNSOMKVOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 251.29, ALogP 1.67, HBA 1, HBD 2, PSA 81.47, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: KJPICQIEXXARFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 1.16, HBA 2, HBD 3, PSA 101.7, QED 0.53
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCC2CCNCC2)n1
InChIKey: HVIDXJFXDHKCMO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 340.48, ALogP 3.16, HBA 6, HBD 3, PSA 74.76, QED 0.64
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCCCO)n1
InChIKey: BQWLIDAUTKRGNB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.39, ALogP 2.54, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCCCCO)n1
InChIKey: KKAICBOHJLVDCE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 315.42, ALogP 2.94, HBA 6, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N2CCNCC2)n1
InChIKey: RTCOZPJVISFGRP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.42, ALogP 2.16, HBA 6, HBD 2, PSA 65.97, QED 0.8
Compound (SMILES): CCCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DBWBCGYTGWUQRF-WKILWMFISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.49, ALogP 3.86, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CCCCN(C)c1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NZKWELHADKRVPQ-WKILWMFISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 1366 nM (pChEMBL 5.869999885559082)
Descriptors: MW 355.49, ALogP 3.49, HBA 6, HBD 2, PSA 74.17, QED 0.79
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(N3CCCCC3)ncc2-c2ccccn2)CC1
InChIKey: BXVCQFJVWUUMKU-WKILWMFISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.47, ALogP 3.24, HBA 6, HBD 2, PSA 74.17, QED 0.88
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NC3CCCCC3)ncc2-c2ccccn2)CC1
InChIKey: YYCBPQHVOAJHLZ-QAQDUYKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 367.5, ALogP 4, HBA 6, HBD 3, PSA 82.96, QED 0.74
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC2CCCCC2)n1
InChIKey: CURNCKHFJSIYBK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 325.46, ALogP 4.5, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(Nc2ccc(N)cc2)n1
InChIKey: OIVLGMGZZCFPCM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.43, ALogP 4.08, HBA 6, HBD 3, PSA 88.75, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ncccc2CN2CCOCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FKDZRIQJGKWTDB-MXVIHJGJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC2CCNCC2)n1
InChIKey: ARSCEEUSPNVXQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.45, ALogP 2.91, HBA 6, HBD 3, PSA 74.76, QED 0.68
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C
InChIKey: SVFNENPBKANKCW-ABJLESROSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC
InChIKey: HYPUCEMBDNDVQU-ABJLESROSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: FMWVEUQSXVRCFQ-HXQMXDEDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: JILXNVFTERDRCZ-FDPAFNIFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2351 nM (pChEMBL 5.630000114440918)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: UYNIYVDORHVSTA-CDJZJNNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 3823 nM (pChEMBL 5.420000076293945)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIKey: FONJWGKYSXVPEY-MBJXGIAVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 6452 nM (pChEMBL 5.190000057220459)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C
InChIKey: UFOZVEWEFIWWML-ABJLESROSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 3205 nM (pChEMBL 5.489999771118164)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC
InChIKey: WJEBDIQNCFVULI-ABJLESROSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: XDLCONKAGDFVRD-HXQMXDEDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: PEHMSVFCQGHWGR-FDPAFNIFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccccc1
InChIKey: PBNKEANYJCQEQI-KAMYIIQDSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 2.63, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): NCCOCCOCCO
InChIKey: ASDQMECUMYIVBG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 149.19, ALogP -1.03, HBA 4, HBD 2, PSA 64.71, QED 0.45
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: LZUJDIWVWSRLRQ-UYRXBGFRSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 454.48, ALogP 1.72, HBA 9, HBD 3, PSA 125.66, QED 0.35
Compound (SMILES): NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 498.54, ALogP 1.74, HBA 10, HBD 3, PSA 134.89, QED 0.26
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccccc3)C(=O)N2)cc1
InChIKey: CQNULDWOIXHYFM-SILNSSARSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2, HBA 7, HBD 3, PSA 107.2, QED 0.39
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCS(C)(=O)=O)c2n1.Cl
InChIKey: OXWWPTWKQHSVRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 448.98, ALogP 2.25, HBA 8, HBD 0, PSA 84.22, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1.Cl
InChIKey: UBHKKVDJYFNWRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C)CC1.Cl
InChIKey: VIOVMOGXVLOXHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 370.89, ALogP 3.13, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIKey: SVFNENPBKANKCW-VQHOHFBQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 9833 nM (pChEMBL 5.010000228881836)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIKey: HYPUCEMBDNDVQU-VQHOHFBQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 9165 nM (pChEMBL 5.039999961853027)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIKey: FMWVEUQSXVRCFQ-NRCRZUOTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2936 nM (pChEMBL 5.53000020980835)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: UYNIYVDORHVSTA-QMCAAQAGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2245 nM (pChEMBL 5.650000095367432)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIKey: JILXNVFTERDRCZ-ABNLYDASSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2216 nM (pChEMBL 5.650000095367432)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIKey: FONJWGKYSXVPEY-RKQHYHRCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIKey: UFOZVEWEFIWWML-VQHOHFBQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 9441 nM (pChEMBL 5.03000020980835)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIKey: WJEBDIQNCFVULI-VQHOHFBQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 9226 nM (pChEMBL 5.039999961853027)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIKey: XDLCONKAGDFVRD-NRCRZUOTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 1795 nM (pChEMBL 5.75)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIKey: PEHMSVFCQGHWGR-ABNLYDASSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): O=C(Oc1cccc(F)c1OC(=O)c1cccc(O)c1)c1cccc(O)c1
InChIKey: FRSWCCBXIHFKKY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human H1299 cells assessed as inhibition of 2-deoxy-D-[3H]-glucose uptake incubated for 15 mins prior to 2-deoxy-D-[3H]-glucose addition measured after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.32, ALogP 3.68, HBA 6, HBD 2, PSA 93.06, QED 0.54
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1
InChIKey: KXSAIQPPGSSNKX-ZETCQYMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase 1 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 278.72, ALogP 0.27, HBA 4, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: YFZAJIBGNYMWBT-MRXNPFEDSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 349.37, ALogP 4.32, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): Fc1ncccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: LNXSSTKGTQNUBH-CQSZACIVSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): Fc1cnccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: RYHDTMIFZDAZSM-OAHLLOKOSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncncc23)o1)C1CC1
InChIKey: VWWJMBYBXMDFAV-OAHLLOKOSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccc2c(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c[nH]c2n1
InChIKey: OIBUTVCVLWVDLE-CQSZACIVSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Fc1cnc2[nH]cc(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c2c1
InChIKey: KSGGOJKIGSSSBJ-CQSZACIVSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc12
InChIKey: RVXJKDQROPYYOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.41, ALogP 4.97, HBA 4, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCC(F)(F)F)CC1)c1cccnc12
InChIKey: YKBQHBXRXWGQIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.44, ALogP 5.36, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(C)c1=O
InChIKey: KUCXCLPKUCFKMU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.53, ALogP -0.01, HBA 9, HBD 0, PSA 88.61, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(C)c1=O
InChIKey: FKIJMUDYCDUOJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 485.98, ALogP 0.64, HBA 9, HBD 0, PSA 88.61, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(C)c1=O
InChIKey: DEWDJOBRWGPMKT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.53, ALogP 1.01, HBA 9, HBD 0, PSA 88.61, QED 0.51
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CN3CCCn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1
InChIKey: BMCSVQCKWOUDJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 481.56, ALogP 0, HBA 10, HBD 0, PSA 97.84, QED 0.51
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(CCC)c1=O
InChIKey: VLOSKRNZLBIYOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 493.61, ALogP 1.74, HBA 9, HBD 0, PSA 88.61, QED 0.5
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIKey: CQFFFMTXTUSFSI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 528.06, ALogP 2.39, HBA 9, HBD 0, PSA 88.61, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(CCC)c1=O
InChIKey: RVMWPRIDRXKPBW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 507.64, ALogP 1.73, HBA 9, HBD 0, PSA 88.61, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(CCC)c1=O
InChIKey: SDTCAQIWCVJING-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 575.64, ALogP 2.75, HBA 9, HBD 0, PSA 88.61, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(OC)cc3)CC2)n(CCC)c1=O
InChIKey: VMSSHNWOIUEKHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 537.67, ALogP 1.74, HBA 10, HBD 0, PSA 97.84, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(c3ccccc3)CC2)n(CCC)c1=O
InChIKey: JBAWSYXSRAJCNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 507.64, ALogP 2.13, HBA 9, HBD 0, PSA 88.61, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIKey: MWTMYRQCVAZQKO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 556.11, ALogP 2.78, HBA 9, HBD 0, PSA 88.61, QED 0.4