lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4CCc5ncccc5C4=O)c(F)c3)cccc2n1
InChIKey: IRICKCQWXSQVCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation at human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.42, ALogP 4.11, HBA 4, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4C=CC5=NCCN5C4=O)c(F)c3)cccc2n1
InChIKey: XXNGCQOLVWGAAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation at human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 3.68, HBA 4, HBD 0, PSA 53.73, QED 0.68
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(-n2cc(-c3ccncc3)cn2)cc1
InChIKey: UKGSBPKSNSXMDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.4, ALogP 3.26, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCNCC4)cn3)cc2)CC1
InChIKey: BLFBSGVUERKSST-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2 mM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.57, ALogP 3.06, HBA 7, HBD 1, PSA 58.45, QED 0.65
Compound (SMILES): O=C(O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: XBUXXJUEBFDQHD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused N-terminal GST tagged human FXR LBD expressed in human HEK293 cells by one hybrid reporter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: XBUXXJUEBFDQHD-NHCUHLMSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1ccc([C@@H]2C[C@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: XBUXXJUEBFDQHD-SFTDATJTSA-N
Target: RNA-binding protein FXR2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51116
Assay: Agonist activity at FXR2 in human HepG2 cells
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): CC(C)n1nc(C(=O)O)cc1[C@H]1C[C@](O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C1
InChIKey: KHTWMUPBBFFKQN-JUYNHDIISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) by FRET assay
Measurement: EC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 616.93, ALogP 8, HBA 7, HBD 2, PSA 110.61, QED 0.2
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: BAWZESLJEVSFRN-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.44, ALogP 5.7, HBA 6, HBD 2, PSA 85.96, QED 0.31
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1
InChIKey: ZFCDNONWGMYBHA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.36, ALogP 3.44, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)C1CCOCC1
InChIKey: FXWFTCYWKMRSGN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC3: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. HDAC3-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tween-20 (Zymed 00-3005), -0.05% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC: 0.1 ug/ml HDAC3 (BPS Inc) in assay buffer 3x Substrate+3x Trpsin: 28.5 uM Substrate + 450nM Trpsin in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -802C. BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 17550 nM (pChEMBL 4.760000228881836)
Descriptors: MW 296.37, ALogP 3.3, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccncc2)cc1NC(=O)C1CCOCC1
InChIKey: QOXDPHKBAHJSPC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC3: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. HDAC3-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tween-20 (Zymed 00-3005), -0.05% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC: 0.1 ug/ml HDAC3 (BPS Inc) in assay buffer 3x Substrate+3x Trpsin: 28.5 uM Substrate + 450nM Trpsin in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -802C. BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 17550 nM (pChEMBL 4.760000228881836)
Descriptors: MW 297.36, ALogP 2.7, HBA 4, HBD 2, PSA 77.24, QED 0.85
Compound (SMILES): Nc1ccc(-c2cccnc2)cc1NC(=O)C1CCOCC1
InChIKey: HYAZKPMDQHTRMV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC3: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. HDAC3-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tween-20 (Zymed 00-3005), -0.05% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC: 0.1 ug/ml HDAC3 (BPS Inc) in assay buffer 3x Substrate+3x Trpsin: 28.5 uM Substrate + 450nM Trpsin in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -802C. BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 17550 nM (pChEMBL 4.760000228881836)
Descriptors: MW 297.36, ALogP 2.7, HBA 4, HBD 2, PSA 77.24, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(Cl)cc2)cc1NC(=O)C1CCOCC1
InChIKey: SYFXSABDVJCEFI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC3: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. HDAC3-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tween-20 (Zymed 00-3005), -0.05% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC: 0.1 ug/ml HDAC3 (BPS Inc) in assay buffer 3x Substrate+3x Trpsin: 28.5 uM Substrate + 450nM Trpsin in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -802C. BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.82, ALogP 3.95, HBA 3, HBD 2, PSA 64.35, QED 0.84
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@H]1CCCCO1
InChIKey: XNQXGDUSAYAYNB-QGZVFWFLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 314.36, ALogP 3.58, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1CCCCO1
InChIKey: XNQXGDUSAYAYNB-KRWDZBQOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 314.36, ALogP 3.58, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCCOC1
InChIKey: UZLKENXSFHFRJQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.36, ALogP 3.44, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCc2ccccc2O1
InChIKey: ABPFJJGEOBFFPG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.4, ALogP 4.41, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1Cc2ccccc2CO1
InChIKey: FVTBTHDXSZOXNU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 362.4, ALogP 4.15, HBA 3, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1COc2ccccc2C1
InChIKey: XUSNOOWXXNLURK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 362.4, ALogP 4.26, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1C2COCC21
InChIKey: IFZXXRSSOBBLAV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 312.34, ALogP 2.91, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: SBKJRDAJADZOCH-XGBSXSJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 340.4, ALogP 3.97, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: SBKJRDAJADZOCH-ACHSLPGTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 340.4, ALogP 3.97, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1Cl
InChIKey: CCKWMWIBTCPOKM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 427.32, ALogP 5, HBA 6, HBD 1, PSA 71.75, QED 0.5
Compound (SMILES): Clc1cccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)c1
InChIKey: AKVSJXRSIWVHQE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 > 45900 nM (pChEMBL 4.3379998207092285)
Descriptors: MW 356.84, ALogP 3.17, HBA 6, HBD 1, PSA 71.75, QED 0.77
Compound (SMILES): Clc1cccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)c1
InChIKey: KZYRIPLWMMBMBL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 392.88, ALogP 4.35, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
InChIKey: UEVMXEZUMHYJAY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 35920 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.42, ALogP 2.52, HBA 7, HBD 1, PSA 80.98, QED 0.78
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1
InChIKey: MQDVTXABMFOTPZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 388.46, ALogP 3.7, HBA 7, HBD 1, PSA 80.98, QED 0.58
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)s1
InChIKey: QVEWLOKTIAQSDI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 398.9, ALogP 4.41, HBA 7, HBD 1, PSA 71.75, QED 0.55
Compound (SMILES): c1ccc(-c2cc(-c3nnc4n3N=C(C3CCCCC3)CS4)[nH]n2)cc1
InChIKey: HUDOWYBEANTLQD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.48, ALogP 4.23, HBA 6, HBD 1, PSA 71.75, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(CP(=O)(O)O)cc1
InChIKey: BVNLYJVVVUDOPS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX using FS3 as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 368.5, ALogP 6.61, HBA 1, HBD 2, PSA 57.53, QED 0.27
Compound (SMILES): O=C(CCCc1c[nH]nn1)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIKey: GAMSNABJTRSYDT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells at -90 mV holding potential by Qpatch clamp assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 440.33, ALogP 3.35, HBA 5, HBD 2, PSA 100.21, QED 0.69
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: HEAMPEAZFMWFJG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.88, ALogP 4.57, HBA 6, HBD 1, PSA 72.94, QED 0.54
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2C)cc1
InChIKey: VXXGLIVQSASNGZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, FIRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 366.45, ALogP 2.91, HBA 7, HBD 1, PSA 80.98, QED 0.77
Compound (SMILES): CC1Sc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N=C1c1ccccc1
InChIKey: OMXOROAIBLTXLR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, FIRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.46, ALogP 4.08, HBA 6, HBD 1, PSA 71.75, QED 0.59
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(Cl)cc4)n[nH]3)SC2C)cc1
InChIKey: GQZXBKZMCYRMGK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 436.93, ALogP 4.74, HBA 7, HBD 1, PSA 80.98, QED 0.5
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2C(C)C)cc1
InChIKey: BJURHHLGABZERL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 394.5, ALogP 3.55, HBA 7, HBD 1, PSA 80.98, QED 0.73
Compound (SMILES): CC(C)CC1Sc2nnc(-c3[nH]nc4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIKey: TWKJMYNCQSTQIM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, FIRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 447.4, ALogP 5.24, HBA 6, HBD 1, PSA 71.75, QED 0.59
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2CC(C)C)cc1
InChIKey: DQADBSJRDGCWQF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, FIRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 444.56, ALogP 5.12, HBA 7, HBD 1, PSA 80.98, QED 0.45
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: BEWRVZZHISITDQ-HUUCEWRRSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of IRAP (unknown origin) using L-AMC as substrate
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 326.38, ALogP 2.32, HBA 3, HBD 3, PSA 106.41, QED 0.61
Compound (SMILES): COC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCC(c3ccccc3)CC2)O1
InChIKey: FMXAKFKRYBIZNH-UPVQGACJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.53, ALogP 4.5, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(Cc3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: DTKZLRNMMJFGPD-NSKWMCEGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human GST-tagged SIRT1 overexpressed in Escherichia coli DH5alpha assessed as deacetylation activity using [3H]-MPSDKTIGG as substrate measured after overnight incubation by liquid scintillation counting method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 656.95, ALogP 11.14, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3cc(F)ccc3c2=O)cc1
InChIKey: SZIZWPIYIUDOFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 379.44, ALogP 1.71, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: TVMWEYGODLSZLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.89, ALogP 2.23, HBA 6, HBD 2, PSA 95.05, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3c(Cl)cccc3c2=O)cc1
InChIKey: KVZTWQJIXGPMFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.89, ALogP 2.23, HBA 6, HBD 2, PSA 95.05, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3cc(Br)ccc3c2=O)cc1
InChIKey: PXEPAVVOXLHKLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 440.34, ALogP 2.34, HBA 6, HBD 2, PSA 95.05, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3ccc(I)cc3c2=O)cc1
InChIKey: UITUCGCVTPTKRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 487.34, ALogP 2.18, HBA 6, HBD 2, PSA 95.05, QED 0.34
Compound (SMILES): Cc1ccc2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: DMVDQLBXICEXCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 375.48, ALogP 1.88, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: KJUDFFKBDXOGAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2954 nM (pChEMBL 5.53000020980835)
Descriptors: MW 375.48, ALogP 1.88, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: HBHWKYQYGWPPBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.5, ALogP 2.19, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): COc1ccc2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: WSCGZHDPFIJIGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.47, ALogP 1.58, HBA 7, HBD 2, PSA 104.28, QED 0.51
Compound (SMILES): COc1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc2c1
InChIKey: ALESKEGPRSQLON-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 391.47, ALogP 1.58, HBA 7, HBD 2, PSA 104.28, QED 0.51
Compound (SMILES): COc1cccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: BRRQEOILTONIKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 391.47, ALogP 1.58, HBA 7, HBD 2, PSA 104.28, QED 0.51
Compound (SMILES): COc1cc2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2cc1OC
InChIKey: LDICHMWNCGARIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 421.5, ALogP 1.59, HBA 8, HBD 2, PSA 113.51, QED 0.46
Compound (SMILES): COc1cc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc2c(OC)c1OC
InChIKey: VVDOXKUULQAKFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.11 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.53, ALogP 1.6, HBA 9, HBD 2, PSA 122.74, QED 0.41
Compound (SMILES): Cc1sc2ccccc2c1[C@@H]1C=CN=CN1
InChIKey: RQSGXVVELWHRNI-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as reduction in S-mephenytoin 4-hydroxylation by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.32, ALogP 3.4, HBA 3, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN(C)C
InChIKey: OAXPZAPALNMAIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 5876 nM (pChEMBL 5.230000019073486)
Descriptors: MW 316.4, ALogP 2.44, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cc(C)c(=O)n(C)c2C)cc(OC)c1CN(C)C
InChIKey: GQTWFQWDINXZPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN(C)C
InChIKey: JSTVWXBDEJQXEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 42281 nM (pChEMBL 4.369999885559082)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN(C)C
InChIKey: UIULTDHSORWSLL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 32432 nM (pChEMBL 4.489999771118164)
Descriptors: MW 352.43, ALogP 3.28, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ncccc23)cc(OC)c1CN(C)C
InChIKey: MTMDVAIOWKVHEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 by alpha assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ccncc23)cc(OC)c1CN(C)C
InChIKey: UPTRHHQDRFTXBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cccnc23)cc(OC)c1CN(C)C
InChIKey: ZQINLBLOOLHFAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cncnc23)cc(OC)c1CN(C)C
InChIKey: SZKYAPUMPFTJEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 2.07, HBA 7, HBD 0, PSA 69.48, QED 0.7
Compound (SMILES): COc1cc(-c2cc(C)c(=O)n(C)c2C)c(OC)cc1CN(C)C
InChIKey: ZEAWZAPWYCAHPL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c(C)c2C)c(OC)cc1CN(C)C
InChIKey: HVCMKCFFIPJAMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 67479 nM (pChEMBL 4.170000076293945)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
InChIKey: BJFSUDWKXGMUKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 by alpha assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ccccc23)c(OC)cc1CN(C)C
InChIKey: MRBGNQFNVNUZTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 86973 nM (pChEMBL 4.059999942779541)
Descriptors: MW 352.43, ALogP 3.28, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2ccccn2)cs1
InChIKey: OXXRMKKAGJYBBX-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-4 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluorescence imaging plate reader method
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 283.36, ALogP 3.68, HBA 5, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1nc(-c2ccccn2)cs1
InChIKey: JFJUPFXFDINWRD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 307.38, ALogP 3.85, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1ccn(-c2ccccn2)n1
InChIKey: PNHHRWFIFSETRC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 290.33, ALogP 2.91, HBA 5, HBD 1, PSA 62.63, QED 0.63
Compound (SMILES): CN(c1ccc2[nH]c(=O)sc2c1)c1nc(-c2ccccn2)cs1
InChIKey: CRPQUNBPUQJQJE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 340.43, ALogP 3.88, HBA 6, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CC(c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-NSHDSACASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-LLVKDONJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cn1ccc(CN(c2ccc3[nH]ncc3c2)c2nc(-c3ccccn3)cs2)n1
InChIKey: DDEMFZYBCBJLRK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.47, ALogP 4.15, HBA 7, HBD 1, PSA 75.52, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1
InChIKey: HLTKOFPQDKJCAN-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 2.69, HBA 7, HBD 2, PSA 93.03, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: FZTJERAWWYKCDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)CC1
InChIKey: FBFCEASGGVTKEY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 436.91, ALogP 3.57, HBA 8, HBD 1, PSA 93.24, QED 0.53
Compound (SMILES): COc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: BLGAPWCYLDPMFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 466.93, ALogP 3.58, HBA 9, HBD 1, PSA 102.47, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(C)n2)CC1
InChIKey: APLSHXFBXOJEDP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1nn(C2CCNCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: JVFLXTNKVBOVBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 408.9, ALogP 3.62, HBA 8, HBD 2, PSA 84.96, QED 0.54
Compound (SMILES): CC(=O)N1CCC(n2ncc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c2C)CC1
InChIKey: ONDLPAJKNFWPJO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1c(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cnn1C1CCNCC1
InChIKey: UMHKPLNSKRNIJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 408.9, ALogP 3.62, HBA 8, HBD 2, PSA 84.96, QED 0.54
Compound (SMILES): CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c2C)CC1
InChIKey: PAJUGXUVYBQAGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 464.96, ALogP 4.19, HBA 8, HBD 1, PSA 93.24, QED 0.49
Compound (SMILES): COc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: DGKDQGNOYZSJDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.93, ALogP 3.58, HBA 9, HBD 1, PSA 102.47, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c(C)n2)CC1
InChIKey: HIMUEIQDEDWCOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2ncc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: MKEZXJZAKPJGKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1nn(C2CCNCC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: YAZNPWINUJRGSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.92, ALogP 3.93, HBA 8, HBD 2, PSA 84.96, QED 0.52
Compound (SMILES): CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: HXLBSRYLXTTYQD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 464.96, ALogP 4.19, HBA 8, HBD 1, PSA 93.24, QED 0.49
Compound (SMILES): CCOc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: DLKLSEQEOIJHQF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.96, ALogP 3.97, HBA 9, HBD 1, PSA 102.47, QED 0.45
Compound (SMILES): CCc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: GVBSYPNRBBBGNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 464.96, ALogP 4.13, HBA 8, HBD 1, PSA 93.24, QED 0.48
Compound (SMILES): CCc1c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)cnn1C1CCN(C(C)=O)CC1
InChIKey: BPFRWNTWHHVPFL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.96, ALogP 4.13, HBA 8, HBD 1, PSA 93.24, QED 0.48
Compound (SMILES): Cc1nn(C2CCN(CCO)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: WBXJUFGWKGSYIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.98, ALogP 3.63, HBA 9, HBD 2, PSA 96.4, QED 0.45
Compound (SMILES): CNC(=O)CN1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: CPBLOMTVTOMHRT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494, ALogP 3.38, HBA 9, HBD 2, PSA 105.27, QED 0.42
Compound (SMILES): Cc1nn(C2CCN(CC(=O)N(C)C)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: FDWQWRCUIAECJN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.03, ALogP 3.73, HBA 9, HBD 1, PSA 96.48, QED 0.42
Compound (SMILES): Cc1nn(C2CCN(C(=O)CO)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: WNDWJPYYIUKFOF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.96, ALogP 3.16, HBA 9, HBD 2, PSA 113.47, QED 0.45
Compound (SMILES): COCC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: AHOSVWQBRHCKAW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.99, ALogP 3.81, HBA 9, HBD 1, PSA 102.47, QED 0.43
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@H](C)O)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: PZKWAHCUWGHBLH-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.99, ALogP 3.55, HBA 9, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@@H](C)O)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: PZKWAHCUWGHBLH-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 494.99, ALogP 3.55, HBA 9, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)CN)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: ILEKZDZXDKJKKW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.98, ALogP 3.12, HBA 9, HBD 2, PSA 119.26, QED 0.45
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@H](C)N)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: HZSFGSOFGMHYMF-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494, ALogP 3.51, HBA 9, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@@H](C)N)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: HZSFGSOFGMHYMF-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494, ALogP 3.51, HBA 9, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): CNCC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: URRXEWDNSQBJIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494, ALogP 3.38, HBA 9, HBD 2, PSA 105.27, QED 0.42