lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)nnc1-c1cccnc1
InChIKey: UFUQIVBOXLXINJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-benzyloxyquinoline as substrate by CYPEX assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 488.58, ALogP 4.59, HBA 7, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)nnc1-c1ccncc1
InChIKey: RLIMJSGHBMXEDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition Assay: 3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol. 266: 79-85.
Measurement: Ki = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 488.58, ALogP 4.59, HBA 7, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4C(F)(F)F)C3C2)nnc1-c1ccccn1
InChIKey: CXKSEZNDLPVFPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Functional Calcium Assay: Functional Calcium Assay at hD2 recombinant receptor. CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were seeded into black walled clear-base 384-well plates at a density of 8,000 cells per well and grown overnight at 37° C. After washing with the assay buffer (20 mM HEPES, 145 mM NaCl, 5 mM KCl, 5.5 mM glucose, 1 mM MgCl2 and 2 mM CaCl2, pH 7.4) containing 2.5 mM Probenecid, cells were incubated with the cytoplasmic Ca2+ probe Fluo-4 AM at 1 μM (final concentration), 37° C. for 60 min. Plates were washed three times as above and placed into a Fluorometric Imaging Plate Reader (FLIPR Tetra, Molecular Devices) to monitor cell fluorescence (ex=470-495 nm, em=515-575 nm) before and after the addition of different concentrations of test compounds. Compounds of invention were dissolved in DMSO and 200-fold diluted with assay buffer plus 0.01% Pluronic F-127. Cells were exposed first to test compounds for 10 min, then to a submaximal concentration of the hD2 receptor agonist dopamine (EC80, 50-140 nM). The fluorescence before compound addition (baseline) and before and after addition of agonist challenge was monitored. The peak of Ca2+ stimulation (baseline subtracted) was plotted versus the concentration of test compound and the curve fitted using a four-parameter logistic equation (XLfit) to assess the agonist/antagonist potency and maximal response.
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 488.58, ALogP 4.59, HBA 7, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cc[nH]c(=O)c1
InChIKey: CRAJXQNFXAOYDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-benzyloxyquinoline as substrate by CYPEX assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.58, ALogP 3.88, HBA 7, HBD 1, PSA 70.05, QED 0.39
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccc(=O)[nH]c1
InChIKey: YTVQOUZRPPUHRV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition Assay: 3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol. 266: 79-85.
Measurement: Ki = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 504.58, ALogP 3.88, HBA 7, HBD 1, PSA 70.05, QED 0.39
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1ccc(=O)n(C)c1
InChIKey: STIWHEMFVTWALB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using diethoxyflourescein as substrate by CYPEX assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 518.61, ALogP 3.89, HBA 8, HBD 0, PSA 59.19, QED 0.35
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1cc[nH]c(=O)c1
InChIKey: LHVNTWQOJGSYCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition Assay: 3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol. 266: 79-85.
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 454.58, ALogP 3, HBA 7, HBD 1, PSA 70.05, QED 0.44
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4c(F)cc(F)cc4F)C3C2)nnc1-c1ccn(C)c(=O)c1
InChIKey: ZRQADOCXGLFZJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.58, ALogP 3.29, HBA 8, HBD 0, PSA 59.19, QED 0.36
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1N1CCOCC1
InChIKey: CLYZVNJXJPXTED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.6, ALogP 3.36, HBA 8, HBD 0, PSA 49.66, QED 0.43
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccccc4)C3C2)nnc1C1CCOCC1
InChIKey: BGRFOPBDZYUOMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 427.62, ALogP 3.4, HBA 7, HBD 0, PSA 46.42, QED 0.5
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1C1CCOCC1
InChIKey: AJEQJTPMMJPNLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.61, ALogP 3.54, HBA 7, HBD 0, PSA 46.42, QED 0.48
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCCC1
InChIKey: IONCAKHVNMAPQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.62, ALogP 5.18, HBA 6, HBD 0, PSA 37.19, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCCCC1
InChIKey: QRRCESJWXMIGPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.64, ALogP 5.57, HBA 6, HBD 0, PSA 37.19, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1C1CCCCC1
InChIKey: XUKSGYGUDPUQCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.64, ALogP 4.69, HBA 6, HBD 0, PSA 37.19, QED 0.46
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CN(c4ccc(C(F)(F)F)cc4)C3C2)n1C
InChIKey: VYCBASLVLXPETI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Functional Calcium Assay: Functional Calcium Assay at hD2 recombinant receptor. CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were seeded into black walled clear-base 384-well plates at a density of 8,000 cells per well and grown overnight at 37° C. After washing with the assay buffer (20 mM HEPES, 145 mM NaCl, 5 mM KCl, 5.5 mM glucose, 1 mM MgCl2 and 2 mM CaCl2, pH 7.4) containing 2.5 mM Probenecid, cells were incubated with the cytoplasmic Ca2+ probe Fluo-4 AM at 1 μM (final concentration), 37° C. for 60 min. Plates were washed three times as above and placed into a Fluorometric Imaging Plate Reader (FLIPR Tetra, Molecular Devices) to monitor cell fluorescence (ex=470-495 nm, em=515-575 nm) before and after the addition of different concentrations of test compounds. Compounds of invention were dissolved in DMSO and 200-fold diluted with assay buffer plus 0.01% Pluronic F-127. Cells were exposed first to test compounds for 10 min, then to a submaximal concentration of the hD2 receptor agonist dopamine (EC80, 50-140 nM). The fluorescence before compound addition (baseline) and before and after addition of agonist challenge was monitored. The peak of Ca2+ stimulation (baseline subtracted) was plotted versus the concentration of test compound and the curve fitted using a four-parameter logistic equation (XLfit) to assess the agonist/antagonist potency and maximal response.
Measurement: Ki = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.54, ALogP 4.1, HBA 8, HBD 0, PSA 63.22, QED 0.37
Compound (SMILES): CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C
InChIKey: FTDVJTZJKKOHSY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of GST-tagged human BRD2 bromodomain1 using H4KAc 5/8/12/16 peptide as substrate incubated overnight by HTRF assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 484.63, ALogP 3.4, HBA 10, HBD 1, PSA 115.76, QED 0.34
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1ncn2CC
InChIKey: MJFNWOLXWYRXQS-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of GST-tagged human BRDT bromodomain1 using H4KAc 5/8/12/16 peptide as substrate incubated overnight by HTRF assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIKey: ZUHFEYWVQFKDLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of GST-tagged human BRD2 bromodomain1 using H4KAc 5/8/12/16 peptide as substrate incubated overnight by HTRF assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 304.74, ALogP 1.61, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CCn1c(CSc2n[nH]c(N)n2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIKey: HZXIXZPCCYPTDC-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of GST-tagged human BRDT bromodomain1 using H4KAc 5/8/12/16 peptide as substrate incubated overnight by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.9, ALogP 1.6, HBA 9, HBD 3, PSA 140.27, QED 0.39
Compound (SMILES): Nc1nc(-c2cc(C(=O)O)ccn2)cs1
InChIKey: FAOZNCYQMCTIBT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 221.24, ALogP 1.49, HBA 5, HBD 2, PSA 89.1, QED 0.8
Compound (SMILES): O=C(O)c1ccnc(-c2cscn2)c1
InChIKey: VHUXANZSWRXPQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 206.23, ALogP 1.9, HBA 4, HBD 1, PSA 63.08, QED 0.81
Compound (SMILES): Cc1nc(-c2cc(C(=O)O)ccn2)cs1
InChIKey: DGNSCFJXXIDGDP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 220.25, ALogP 2.21, HBA 4, HBD 1, PSA 63.08, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(-c2csc(NC(=O)c3ccccc3)n2)c1
InChIKey: UDJRPCMACHUKPI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.35, ALogP 3.16, HBA 5, HBD 2, PSA 92.18, QED 0.77
Compound (SMILES): O=C([O-])c1ccnc(CNCc2ccco2)c1.[Li+]
InChIKey: RLSMOWZMCXMDDN-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): O=C([O-])c1ccnc(CNCc2ccccc2)c1.[Li+]
InChIKey: QZLRIXUSOVHFGH-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 242.28, ALogP 2.07, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1
InChIKey: JEHSMTZNFSEDBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 245.27, ALogP 1.02, HBA 6, HBD 2, PSA 97.55, QED 0.67
Compound (SMILES): O=c1[nH]cnc2c(-c3cscn3)nccc12
InChIKey: OBJLYJZXQQXIFV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 230.25, ALogP 1.44, HBA 5, HBD 1, PSA 71.53, QED 0.69
Compound (SMILES): O=c1[nH]cnc2c(-c3cc[nH]n3)nccc12
InChIKey: LEZKJEIFMXCGGJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 213.2, ALogP 0.71, HBA 4, HBD 2, PSA 87.32, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c(-n3cccn3)nccc12
InChIKey: ZHUSZSJWZKLCNB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 213.2, ALogP 0.5, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): O=c1[nH]cnc2c(CNCc3ccccc3)nccc12
InChIKey: YIEUEKVBIVGYSC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 266.3, ALogP 1.61, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=c1[nH]cnc2c(CNCc3ccco3)nccc12
InChIKey: KYFZKWSQWIPREE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 256.26, ALogP 1.2, HBA 5, HBD 2, PSA 83.81, QED 0.73
Compound (SMILES): CN1CCN(Cc2nccc3c(=O)[nH]cnc23)CC1
InChIKey: DTTVPSIXIYXSPM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 259.31, ALogP 0.07, HBA 5, HBD 1, PSA 65.12, QED 0.83
Compound (SMILES): CN(C)Cc1nccc2c(=O)[nH]cnc12
InChIKey: JIRDZHUDZBCJHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 204.23, ALogP 0.38, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): O=c1[nH]cnc2c(CN3CCN(c4ccccc4)CC3)nccc12
InChIKey: RLKIMBNWOBEMJO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 1.64, HBA 5, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): O=c1[nH]cnc2c(CN3CCN(c4ccccn4)CC3)nccc12
InChIKey: OZSPRKVPRFIHQC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 322.37, ALogP 1.04, HBA 6, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCO)cn3)nccc12
InChIKey: GSQZSUZKJWHBOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 257.25, ALogP 0.04, HBA 6, HBD 2, PSA 96.69, QED 0.69
Compound (SMILES): CN(C)CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1
InChIKey: XMPNGNYDXRKBIH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 284.32, ALogP 0.61, HBA 6, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCCC4)cn3)nccc12
InChIKey: YGOIGEVVZIZMBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.36, ALogP 1.14, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCCCC4)cn3)nccc12
InChIKey: SSZGYIZGRDDQEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.39, ALogP 1.53, HBA 6, HBD 1, PSA 79.7, QED 0.79
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(F)cc1
InChIKey: NLGUSOLKPNWPKR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 378.41, ALogP 2.32, HBA 6, HBD 1, PSA 79.7, QED 0.56
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(Cl)c(Cl)c1
InChIKey: TWKOGDIJEBKSKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.31, ALogP 3.49, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(S(C)(=O)=O)cc1
InChIKey: FGIPAHGTFZFKQH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.51, ALogP 1.58, HBA 8, HBD 1, PSA 113.84, QED 0.47
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(C#N)cc1
InChIKey: UAKCGLKAUUAKCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.43, ALogP 2.05, HBA 7, HBD 1, PSA 103.49, QED 0.54
Compound (SMILES): CN(CCCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(C#N)cc1
InChIKey: INPKYGJHWGXUDF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.46, ALogP 2.44, HBA 7, HBD 1, PSA 103.49, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)cc5)CC4)cn3)nccc12
InChIKey: MIHKHZZRKYZHJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.96, ALogP 3.65, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccccc5)CC4)cn3)nccc12
InChIKey: FBNVHXXPQQVJCQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.51, ALogP 3, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(F)cc5)CC4)cn3)nccc12
InChIKey: AIEULFAFWDPGEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 432.5, ALogP 3.14, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(C(F)(F)F)cc5)CC4)cn3)nccc12
InChIKey: RZAREOJWVVYJGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.51, ALogP 4.02, HBA 6, HBD 1, PSA 79.7, QED 0.45
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)c(Cl)c5)CC4)cn3)nccc12
InChIKey: DDRYBCASNXOENV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.4, ALogP 4.31, HBA 6, HBD 1, PSA 79.7, QED 0.44
Compound (SMILES): COc1cccc(CC2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: LHYVGHNYNLLNOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.54, ALogP 3.01, HBA 7, HBD 1, PSA 88.93, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc6c(c5)OCO6)CC4)cn3)nccc12
InChIKey: UZFOOEZHJLPYBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 458.52, ALogP 2.73, HBA 8, HBD 1, PSA 98.16, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5cccnc5)CC4)cn3)nccc12
InChIKey: KWVQXVRPRJIRSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.5, ALogP 2.4, HBA 7, HBD 1, PSA 92.59, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5noc(C6CC6)n5)CC4)cn3)nccc12
InChIKey: FWXNBMPVCHFMRX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.52, ALogP 2.26, HBA 9, HBD 1, PSA 118.62, QED 0.46
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(Cl)cc5)CC4)cn3)nccc12
InChIKey: SQDIBEJSOSAPGF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(F)cc5)CC4)cn3)nccc12
InChIKey: DUTYNXONGTVYED-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.48, ALogP 3.07, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): COc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: XAXOYJMMDIYHQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.51, ALogP 2.93, HBA 7, HBD 1, PSA 88.93, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: VEDMWPYTXDSWTP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 478.58, ALogP 2.33, HBA 8, HBD 1, PSA 113.84, QED 0.45
Compound (SMILES): N#Cc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: RNTSNXOXDNEYJK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 425.5, ALogP 2.8, HBA 7, HBD 1, PSA 103.49, QED 0.53
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccccc5Cl)CC4)cn3)nccc12
InChIKey: QDNXWZJEOBANTA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccccc5)CC4)cn3)nccc12
InChIKey: VIUFHKFDQXQPJV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.49, ALogP 2.93, HBA 6, HBD 1, PSA 79.7, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccncc5)CC4)cn3)nccc12
InChIKey: JOPSCFKAECJOQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.47, ALogP 2.32, HBA 7, HBD 1, PSA 92.59, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccs5)CC4)cn3)nccc12
InChIKey: XIVQRYFYMNIDET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 406.52, ALogP 2.99, HBA 7, HBD 1, PSA 79.7, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12
InChIKey: RLRGPZGIQMEBLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 469.38, ALogP 4.23, HBA 6, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(Cl)c5)CC4)cn3)nccc12
InChIKey: LDSDVQOOEYCWQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.93, ALogP 3.58, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(F)cc(F)c5)CC4)cn3)nccc12
InChIKey: BUTZNIHTVCLMKG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.47, ALogP 3.2, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(F)cc5F)CC4)cn3)nccc12
InChIKey: XWSGXVMUELGWLQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 436.47, ALogP 3.2, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIKey: ZBLHURFMYIWFIY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.48, ALogP 3.94, HBA 6, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cnccc1C(=O)O
InChIKey: FLWYUGQMDDTDDS-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full length His-MBP-att-EGLN3 (1 to 239 residues) (unknown origin) in Escherichia coli BL21(DE3)pRR692 cells assessed as hydroxylation of the cy-5 labelled C-terminal oxygen dependent domain of substrate Hif2A preincubated for 30 mins followed by substrate addition measured after 40 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.31, ALogP 2.74, HBA 3, HBD 2, PSA 79.29, QED 0.85
Compound (SMILES): O=C(CCc1ccccc1)Nc1cnccc1C(=O)O
InChIKey: MPQSISPRVFNNSB-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full length His-MBP-att-EGLN3 (1 to 239 residues) (unknown origin) in Escherichia coli BL21(DE3)pRR692 cells assessed as hydroxylation of the cy-5 labelled C-terminal oxygen dependent domain of substrate Hif2A preincubated for 30 mins followed by substrate addition measured after 40 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 270.29, ALogP 2.35, HBA 3, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1)Nc1cnccc1C(=O)O
InChIKey: BFYFJTWJGYZODA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full length His-MBP-att-EGLN3 (1 to 239 residues) (unknown origin) in Escherichia coli BL21(DE3)pRR692 cells assessed as hydroxylation of the cy-5 labelled C-terminal oxygen dependent domain of substrate Hif2A preincubated for 30 mins followed by substrate addition measured after 40 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.26, ALogP 1.96, HBA 3, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): O=C(Nc1cnccc1C(=O)O)c1ccccc1
InChIKey: NBRGBJYDSHESTK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full length His-MBP-att-EGLN3 (1 to 239 residues) (unknown origin) in Escherichia coli BL21(DE3)pRR692 cells assessed as hydroxylation of the cy-5 labelled C-terminal oxygen dependent domain of substrate Hif2A preincubated for 30 mins followed by substrate addition measured after 40 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 242.23, ALogP 2.03, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): O=C(O)c1ccncc1NCc1ccccc1
InChIKey: WQXQGYTXHBAVJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 228.25, ALogP 2.39, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)c1ccncc1NCc1ccco1
InChIKey: ZNWWSWJQMFNZDV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.21, ALogP 1.98, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): Cc1ccc(CNc2cnccc2C(=O)O)s1
InChIKey: RFUZGPWCXINBNW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: In Vitro Enzyme Inhibition Assay: Jarid1B: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384 well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): Cc1ccsc1CNc1cnccc1C(=O)O
InChIKey: IDVBVEOFBRZZEI-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full length His-MBP-att-EGLN3 (1 to 239 residues) (unknown origin) in Escherichia coli BL21(DE3)pRR692 cells assessed as hydroxylation of the cy-5 labelled C-terminal oxygen dependent domain of substrate Hif2A preincubated for 30 mins followed by substrate addition measured after 40 mins by TR-FRET assay
Measurement: IC50 >= 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): O=C(O)c1cccnc1NCc1ccco1
InChIKey: IQHMQGUDRIPWGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.98, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): Cc1ccsc1CNc1ncccc1C(=O)O
InChIKey: GIDVSGXIJGUURN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using H3K9Me3 peptide as substrate assessed as demethylation of substrate by Rapidfire mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CCCCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: UXTCVRSNFHPCCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 415.51, ALogP 6.13, HBA 3, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c(F)c1
InChIKey: QXIPKWFFLGCPEQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: In Vitro Human FAAH Fluorescent Assay: Human recombinant FAAH was obtained from a HEK-293 FAAH-1 overexpressing stable cell line. Cells were grown in DMEM medium containing 10% FBS, 1% pen/strep, 1% glutamine and 500 μg/mL G418. To obtain membrane preparation cells were scraped off with cold phosphate-buffered saline (PBS) and collected by centrifugation (500×g, 10 minutes, 4° C.); the cell pellet was re-suspended in 20 mM Tris-HCl pH 7.4, 0.32 M sucrose, disrupted by sonication (10 pulses, 5 times) and centrifuged (800×g, 15 minutes, 4° C.); the collected supernatant was centrifuged at 105,000×g for 1 h at 4° C. and the pellet was re-suspended in PBS.The fluorescent assay to measure FAAH activity was performed in 96 wells black plates: 2.5 μg of human FAAH-1 membrane preparation were pre-incubated for 50 minutes at 37° C., in 180 μL of assay buffer (50 mM TrisHCl pH 7.4, 0.05% Fatty acid-free BSA) with 10 μL of inhibitor or 10 μL DMSO to measure FAAH total activity. The background (no activity) samples were prepared using 180 μL of assay buffer without human FAAH-1 and 10 μL of DMSO. The reaction was then started by the addition of 10 μL of substrate (AMC arachidonyl amide, N. 10005098, Cayman Chemical) dissolved in ethanol and used at a final concentration of 2 μM. The reaction was carried out for 30 minutes at 37° C. and fluorescence was measured with a Tecan Infinite M200 nanoquant plate reader (excitation wavelength 350 nm/emission wavelength 460 nm).
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 385.44, ALogP 5.1, HBA 3, HBD 2, PSA 75.63, QED 0.75