lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(-c3cncc(Cl)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: YCZXLMSDZNUJRP-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.86, ALogP 3.11, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): Cc1cc2c(-c3cncc(C(N)=O)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: NRMKPKHIHRMOKB-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.44, ALogP 1.56, HBA 6, HBD 4, PSA 125.79, QED 0.55
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1C
InChIKey: CEQLQUDAUGBFDP-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.47, ALogP 3.07, HBA 5, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): Cc1cc2c(-c3cncc(N)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: YYIZMKLHVKMWIJ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.43, ALogP 2.04, HBA 6, HBD 4, PSA 108.72, QED 0.58
Compound (SMILES): Cc1cc2c(-c3cncc(NS(C)(=O)=O)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: BUBIAKKEMGHXTA-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.52, ALogP 1.83, HBA 7, HBD 4, PSA 128.87, QED 0.49
Compound (SMILES): Cc1cc2c(-c3cncc(COC(N)=O)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: MUEIFQPTBPDFDJ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.46, ALogP 2.05, HBA 7, HBD 4, PSA 135.02, QED 0.51
Compound (SMILES): Cc1cc2c(-c3cncnc3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: ULCFIUJWLNSSSM-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.4, ALogP 1.85, HBA 6, HBD 3, PSA 95.59, QED 0.68
Compound (SMILES): C[C@@]12C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@H](c3ccc(Br)cc3)[C@@H]1C(=O)c1ccccc1C2=O
InChIKey: SKPZKSMYVHTZBM-CPKWHBFMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of human HIF1alpha-mediated transcription expressed in human U251 cells co-transfected with pGL2-TK-HRE incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 576.44, ALogP 4.66, HBA 5, HBD 1, PSA 108.82, QED 0.42
Compound (SMILES): COc1cccc2c1C(=O)[C@@H]1C[C@@H]3C(=CC[C@@H]4C(=O)NC(=O)[C@@H]43)[C@H](c3ccc(C(F)(F)F)cc3)[C@]1(C)C2=O
InChIKey: IOTFKCSACOIHGB-XQXGYCNHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of human HIF1alpha-mediated transcription expressed in human U251 cells co-transfected with pGL2-TK-HRE incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 523.51, ALogP 4.74, HBA 5, HBD 1, PSA 89.54, QED 0.45
Compound (SMILES): COc1cccc2c1C(=O)[C@@H]1C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@H](c3ccc(Br)cc3)[C@]1(C)C2=O
InChIKey: XVJASMWQUUCMLA-SPONFBLSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of human HIF1alpha-mediated transcription expressed in human U251 cells co-transfected with pGL2-TK-HRE incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 606.47, ALogP 4.67, HBA 6, HBD 1, PSA 118.05, QED 0.39
Compound (SMILES): C[C@@]12C[C@@H]3C(=CC[C@@H]4C(=O)NC(=O)[C@@H]43)[C@H](c3ccc(C(F)(F)F)cc3)[C@]1(C)C(=O)c1ccccc1C2=O
InChIKey: DRAKQVLBCKFKNR-INUIQVKHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of human HIF1alpha-mediated transcription expressed in human U251 cells co-transfected with pGL2-TK-HRE incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.51, ALogP 5.12, HBA 4, HBD 1, PSA 80.31, QED 0.43
Compound (SMILES): C[C@@]12C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@H](c3ccc(F)cc3)[C@@H]1C(=O)c1ccccc1C2=O
InChIKey: JCLSRUMDXHHIEY-CPKWHBFMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of human HIF1alpha-mediated transcription expressed in human U251 cells co-transfected with pGL2-TK-HRE incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 515.54, ALogP 4.04, HBA 5, HBD 1, PSA 108.82, QED 0.49
Compound (SMILES): Cc1cc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1
InChIKey: YNEHODQQJGKNPM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.6, ALogP 7.48, HBA 3, HBD 1, PSA 43.26, QED 0.25
Compound (SMILES): Cc1cc(-c2ccccc2)c(-c2ccccc2)n1CCCCNC(=O)Oc1ccccc1
InChIKey: LLNAJIOAFMUUCP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 424.54, ALogP 6.7, HBA 3, HBD 1, PSA 43.26, QED 0.32
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(CCCCCCNC(=O)Oc2ccccc2)c1C
InChIKey: NMRZTFHNAMMLOE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.63, ALogP 7.27, HBA 5, HBD 1, PSA 69.56, QED 0.17
Compound (SMILES): CC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(CCCCCCNC(=O)Oc2ccccc2)c1C
InChIKey: BPXCDAIZFPMJOA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.64, ALogP 7.68, HBA 4, HBD 1, PSA 60.33, QED 0.17
Compound (SMILES): Cc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1
InChIKey: DAJOBKDNNMRORF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 477.61, ALogP 7.35, HBA 4, HBD 1, PSA 67.05, QED 0.24
Compound (SMILES): Cc1c(-c2ccccc2)cc(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1
InChIKey: SJCQSFXZSLVBCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 452.6, ALogP 7.48, HBA 3, HBD 1, PSA 43.26, QED 0.25
Compound (SMILES): Cc1ccc(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1
InChIKey: IOYOBISJNPNVCB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.5, ALogP 5.81, HBA 3, HBD 1, PSA 43.26, QED 0.48
Compound (SMILES): O=C(NCCCCCCn1c(-c2ccccc2)c(-c2ccccc2)c2ccccc21)Oc1ccccc1
InChIKey: PKMIREQXONMOEW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 488.63, ALogP 8.32, HBA 3, HBD 1, PSA 43.26, QED 0.2
Compound (SMILES): O=C(NCCCCCCn1cc(-c2ccccc2)c2ccccc21)Oc1ccccc1
InChIKey: DMUAMSUMXRRVSM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 412.53, ALogP 6.66, HBA 3, HBD 1, PSA 43.26, QED 0.31
Compound (SMILES): O=C(NCCCCCCn1c(-c2ccccc2)cc2ccccc21)Oc1ccccc1
InChIKey: LMGUUIRIGRVLGJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.53, ALogP 6.66, HBA 3, HBD 1, PSA 43.26, QED 0.31
Compound (SMILES): O=C(NCCCCCCn1ccc2ccccc21)Oc1ccccc1
InChIKey: VCBRDEPSMWRLKF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.44, ALogP 4.99, HBA 3, HBD 1, PSA 43.26, QED 0.59
Compound (SMILES): O=C(NCCCCCCn1ncc2ccccc21)Oc1ccccc1
InChIKey: HWVYYGQZWFCVSL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 337.42, ALogP 4.39, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): O=C(NCCCCCCn1nnc2ccccc21)Oc1ccccc1
InChIKey: SKEPRJMFJSLILD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 338.41, ALogP 3.78, HBA 5, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): O=C(NCCCCCCn1cnc2ccccc21)Oc1ccccc1
InChIKey: ATXBTUVOICBXCJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 337.42, ALogP 4.39, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): O=C(NCCCCn1ccc2ccccc21)Oc1ccccc1
InChIKey: XKHOBBDASOWMSC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 308.38, ALogP 4.21, HBA 3, HBD 1, PSA 43.26, QED 0.69
Compound (SMILES): O=C(NCCCCCn1ccc2ccccc21)Oc1ccccc1
InChIKey: AJEKGGDZKJRXMH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 322.41, ALogP 4.6, HBA 3, HBD 1, PSA 43.26, QED 0.65
Compound (SMILES): O=C(NCCCCCCCn1ccc2ccccc21)Oc1ccccc1
InChIKey: ULGSOYWNXCVYCD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.46, ALogP 5.38, HBA 3, HBD 1, PSA 43.26, QED 0.53
Compound (SMILES): O=C(NCCCCCCCCn1ccc2ccccc21)Oc1ccccc1
InChIKey: HUCXRDNIIGIBSJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 364.49, ALogP 5.77, HBA 3, HBD 1, PSA 43.26, QED 0.46
Compound (SMILES): O=C(NCCCCCn1ccc2ccccc21)Oc1cccnc1
InChIKey: BLCRQYTUEHBHFZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 323.4, ALogP 4, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): O=C(NCCCCCCn1ccc2ccccc21)Oc1cccnc1
InChIKey: BJPDHIIFKCYDNC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate assessed as 4-pyren-1-ylbutanoic acid release preincubated for 10 mins with substrate followed by protein addition measured after 60 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.42, ALogP 4.39, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](NC(=O)/C=C/c2ccco2)C(=O)O)cc1
InChIKey: YHBKSRJCMFFFMB-AKNQKSQZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma transfected in HEK293 cells assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 486.52, ALogP 4.69, HBA 6, HBD 2, PSA 114.8, QED 0.3
Compound (SMILES): CC[C@@H](OC(=O)N(Cc1ccccc1)C(=O)Nc1cc(OC)cc(OC)c1)c1cc(-c2ccc(OC(C)(C)C(=O)O)cc2)no1
InChIKey: WSCPDRVLOQMVLP-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma (unknown origin) assessed as transactivation activity by reporter gene assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 617.66, ALogP 6.92, HBA 9, HBD 2, PSA 149.66, QED 0.17
Compound (SMILES): CC[C@H](OC(=O)N(Cc1ccccc1)C(=O)Nc1cc(OC)cc(OC)c1)c1cc(-c2ccc(OC(C)(C)C(=O)O)cc2)no1
InChIKey: WSCPDRVLOQMVLP-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma (unknown origin) assessed as transactivation activity by reporter gene assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 617.66, ALogP 6.92, HBA 9, HBD 2, PSA 149.66, QED 0.17
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccnc3)cc12
InChIKey: LUWUEWQACOIVOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 489.58, ALogP 6, HBA 4, HBD 2, PSA 84.22, QED 0.29
Compound (SMILES): C/C(=N/OCCOc1cccc(CC2SC(=O)NC2=O)c1)c1ccc(-c2ccccc2)cc1
InChIKey: CSMNYNDOVNCNHN-VEILYXNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.56, ALogP 5.07, HBA 6, HBD 1, PSA 76.99, QED 0.27
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)S1
InChIKey: CXEQVKYYCDCIED-STZFKDTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) by pNPP catalysis based colorimetric high throughput assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.46, ALogP 5.26, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1
InChIKey: CHHXEZSCHQVSRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human HepG2 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.55, ALogP 3.69, HBA 9, HBD 1, PSA 102.88, QED 0.47
Compound (SMILES): Cc1cc(C(C)N(C)c2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: UYFCNCITTLQXEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.48, ALogP 3.04, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(CNc3ccccc3)cccn12
InChIKey: ZYDMPRZESNHZRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.4, ALogP 2.14, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): CN(Cc1cccn2c(=O)cc(N3CCOCC3)nc12)c1ccccc1
InChIKey: KDOWMXAXPMJSEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.42, ALogP 2.17, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): Cc1ccccc1NCc1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: WGPHOYUJNCWSNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 350.42, ALogP 2.45, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): Cc1cccc(NCc2cccn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: NBQRQVIRXMQIKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.42, ALogP 2.45, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): Cc1ccc(NCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: JSAYSLWCCIFDJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.42, ALogP 2.45, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(CNc3ccc(Cl)cc3)cccn12
InChIKey: SPVBRZLKSLIIRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 370.84, ALogP 2.8, HBA 6, HBD 1, PSA 58.87, QED 0.76
Compound (SMILES): COc1ccc(NCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: SHXQZDNABNYGBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.42, ALogP 2.15, HBA 7, HBD 1, PSA 68.1, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: NHCWJMOMZJGWEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 414.49, ALogP 1.32, HBA 7, HBD 1, PSA 93.01, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(CS(=O)(=O)c3ccccc3)cccn12
InChIKey: PGDHKPQSAXVTGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.45, ALogP 1.5, HBA 7, HBD 0, PSA 80.98, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(CSc3ccccc3)cccn12
InChIKey: LYNMSNVSHNPELF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.45, ALogP 2.82, HBA 6, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(COc3ccccc3)cccn12
InChIKey: AMSWBNSRXQUBBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.38, ALogP 2.11, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): Cc1ccc(OCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: DIADOXZLFMRHTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.41, ALogP 2.42, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): COc1ccc(OCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: QJNINNARQWUXAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.41, ALogP 2.12, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): N#Cc1ccc(OCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: SKFKHULZPJLBDI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 1.98, HBA 7, HBD 0, PSA 79.86, QED 0.71
Compound (SMILES): Cc1cc(Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: JHVVQVUXLCFBAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.39, ALogP 2.58, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): Cc1cc(N(C)c2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: GXLFLYOHFLRKQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 350.42, ALogP 2.61, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): Cc1cc(Nc2ccccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: MMCBRGSZSPSFRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.42, ALogP 2.89, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): Cc1cccc(Nc2cc(C)cn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: YGPXONCWMOMWQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.89, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(C)cn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: BSIBVUATPIYADV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 350.42, ALogP 2.89, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): Cc1cc(Nc2c(C)cccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: CFIHAKPMLHAESV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 364.45, ALogP 3.2, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: UBJVUQITODDUCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.42, ALogP 2.45, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): Cc1cccc(CNc2cc(C)cn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: XAGGIZNFVKTVJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.45, ALogP 2.76, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1ccc(CNc2cc(C)cn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: NVJNRVVLQQRXKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 364.45, ALogP 2.76, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccccn2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: ZYCUPVWTYRZSTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.41, ALogP 1.85, HBA 7, HBD 1, PSA 71.76, QED 0.77
Compound (SMILES): Cc1cc(NCc2cccnc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: PSYHTWGMZPWMGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 1.85, HBA 7, HBD 1, PSA 71.76, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccncc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: YRZIHLQSLNURJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 351.41, ALogP 1.85, HBA 7, HBD 1, PSA 71.76, QED 0.77
Compound (SMILES): Cc1cc(N[C@@H](C)c2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: FRYHMUNWXOGGLA-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.45, ALogP 3.01, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1cc(N[C@H](C)c2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: FRYHMUNWXOGGLA-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.45, ALogP 3.01, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: UOHYRBALHABNDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.38, ALogP 1.78, HBA 6, HBD 1, PSA 75.94, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)c1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: QSHSDGGNXASYGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.4, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)c2cccn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: SUFYSGRPXBMRBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.4, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: KVTLCPXSSRRLQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.4, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): O=C(NCc1ccccn1)c1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: SXHNOTHARCOTFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 365.39, ALogP 0.86, HBA 7, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): O=C(NCc1cccnc1)c1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NIFDYLMXHVDYSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.39, ALogP 0.86, HBA 7, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): O=C(NCc1ccncc1)c1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: LNCZXHBOZLMQEQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.39, ALogP 0.86, HBA 7, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): O=C(Nc1cccn2c(=O)cc(N3CCOCC3)nc12)c1ccccc1
InChIKey: LHVSIQFUEHPCOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.38, ALogP 1.78, HBA 6, HBD 1, PSA 75.94, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: LXOSWIBILOAULT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.41, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)Nc2cccn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: FLPNXXVOABZJDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 364.41, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: RNRLRMJKTNTWDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.41, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(NS(=O)(=O)c3ccccc3)cccn12
InChIKey: ISRRDHSXODUJMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 1.33, HBA 7, HBD 1, PSA 93.01, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NZEXAFHCGFTLQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.39, ALogP 2.18, HBA 6, HBD 2, PSA 87.97, QED 0.74
Compound (SMILES): O=C(Nc1cccn2c(=O)cc(N3CCOCC3)nc12)Oc1ccccc1
InChIKey: GQMNCXQGHDCZDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.38, ALogP 2.14, HBA 7, HBD 1, PSA 85.17, QED 0.76
Compound (SMILES): O=C(O)c1c(-c2ccc(O)cc2)ccc(CO)c1C#Cc1ccc(O)cc1
InChIKey: VBLCSEMPFRLYCH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 360.37, ALogP 3.36, HBA 4, HBD 4, PSA 97.99, QED 0.54