lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cnc3ccc(-c4cccnc4)nn23)cc1OC
InChIKey: VEJNTICBEOGLTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.36, ALogP 3.48, HBA 6, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Clc1cccc(-c2ccc3ncc(-c4ccncc4)n3n2)c1
InChIKey: JVSBGPZEUAAMDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 306.76, ALogP 4.11, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Fc1cccc(-c2ccc3ncc(-c4ccncc4)n3n2)c1
InChIKey: GFHJPFHWKDMBKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 290.3, ALogP 3.6, HBA 4, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(C)(=O)=O)c4)nn23)cc1
InChIKey: JDMXXVFQJAZOTB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiology assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.51, ALogP 2.87, HBA 7, HBD 0, PSA 98.47, QED 0.5
Compound (SMILES): CN1CCOC(O)(c2ccc3c(c2)Nc2ccccc2S3)C1
InChIKey: JKLHPLZNXDHQNO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.41, ALogP 3, HBA 5, HBD 2, PSA 44.73, QED 0.72
Compound (SMILES): OC1(c2ccc3c(c2)Nc2ccccc2S3)CN2CCCCC2CO1
InChIKey: FDTHFZBIIQURTN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 354.48, ALogP 3.92, HBA 5, HBD 2, PSA 44.73, QED 0.69
Compound (SMILES): CN1CC(O)(c2ccc3c(c2)Nc2ccccc2S3)OC2CCCCC21
InChIKey: RKNYLNHGFOONQP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.5, ALogP 4.31, HBA 5, HBD 2, PSA 44.73, QED 0.67
Compound (SMILES): CN1CCOC(O)(c2ccc3c(c2)N(C)c2ccccc2S3)C1
InChIKey: YYNJJGDTZUNLPJ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.44, ALogP 3.03, HBA 5, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): CN1c2ccccc2Sc2ccc(C3(O)CN4CCCCC4CO3)cc21
InChIKey: VAPWSXKEANDDSP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.5, ALogP 3.95, HBA 5, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): CN1c2ccccc2Sc2ccc(C3(O)CN(C)C4CCCCC4O3)cc21
InChIKey: AKAZQQQRHQNSNR-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 382.53, ALogP 4.34, HBA 5, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): CC(=O)N1c2ccccc2Sc2ccc(C3(O)CN(C)CCO3)cc21
InChIKey: GJJOJGCFEWDZKW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 2.94, HBA 5, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): CC(=O)N1c2ccccc2Sc2ccc(C3(O)CN4CCCCC4CO3)cc21
InChIKey: KKMBXXALNIVSEE-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 396.51, ALogP 3.87, HBA 5, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): CC(=O)N1c2ccccc2Sc2ccc(C3(O)CN(C)C4CCCCC4O3)cc21
InChIKey: ILKCLTYYJHHDOS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.54, ALogP 4.25, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): CN1CC(O)(c2ccc3c(c2)Nc2ccccc2S3)Oc2ccccc21
InChIKey: JJNOHYXMRHTEEN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.45, ALogP 4.57, HBA 5, HBD 2, PSA 44.73, QED 0.52
Compound (SMILES): CN1CC(O)(c2ccc3c(c2)Nc2ccccc2S3)Sc2ccccc21
InChIKey: SNMAXXFALXQUCH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 378.52, ALogP 5.28, HBA 5, HBD 2, PSA 35.5, QED 0.47
Compound (SMILES): CC1=CSC(O)(c2ccc3c(c2)Nc2ccccc2S3)CN1C=O
InChIKey: WOFQMTUYDHXBLJ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.47, ALogP 4.11, HBA 5, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(C)C#Cc1c(C)nc(N)nc1N
InChIKey: PFZXPVFWXCUAJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)cc1OC
InChIKey: ZQWYEZCMVRPCCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 372.47, ALogP 4.03, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccncc2)cc1OC
InChIKey: VZLZLHCLGKBUNL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(O)cc2)cc1OC
InChIKey: YZAJHNYYMRQZLL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.47, ALogP 3.74, HBA 6, HBD 3, PSA 107.28, QED 0.59
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C)cc2)cc1OC
InChIKey: HJJQQSDJQRBMDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.5, ALogP 4.34, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C#N)cc2)cc1OC
InChIKey: JBTUKHOGIMQINH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.48, ALogP 3.91, HBA 6, HBD 2, PSA 110.84, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PWTPHMJTGGEKCZ-SJSXQSQASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: TUFJIAIWKQSMIY-REVLRCOSSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 634.8, ALogP -1.3, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: XCWIBMQDDSQQJI-PARYCNTBSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)(C)C
InChIKey: YOKXUAAMRWCPAN-KLSDWBHSSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IGTRQQOSWWRKMR-SJSXQSQASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 648.83, ALogP -0.76, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ILPCYQZEYZFFNI-REVLRCOSSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 666.87, ALogP -1.2, HBA 8, HBD 7, PSA 208.82, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: FVOPMMZYXWXLQP-QYKVJOHESA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 636.77, ALogP -2.57, HBA 8, HBD 8, PSA 229.05, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: QKXOKKQPDFRIGN-SJSXQSQASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 663.84, ALogP -1.82, HBA 8, HBD 8, PSA 234.84, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: LAMGBZRUSHDQIG-LTUSVDMXSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 682.84, ALogP -0.71, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: CMAVMDKQDSBJEX-NELKFLMZSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 698.84, ALogP -1, HBA 8, HBD 8, PSA 229.05, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: JPNFWSQNSFATQP-SXNPCDIMSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 721.88, ALogP -0.23, HBA 7, HBD 8, PSA 224.61, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PXUDFJSIFCSCMP-WQJHFXEDSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 683.83, ALogP -1.32, HBA 8, HBD 7, PSA 221.71, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)C1CC1
InChIKey: UIKQIOUNTYBYLQ-YPOOPGCJSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 632.78, ALogP -1.54, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: YFLQKLCLETVFMZ-KKASSDGMSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 646.81, ALogP -1.15, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)C1CCCC1
InChIKey: SJXPAVCGTPDYEB-OZDPOCAXSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 660.84, ALogP -0.76, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: FIZMIILMFJYGCS-LTUSVDMXSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 688.89, ALogP 0.02, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: QJJONQZSAUQYQY-XLIKFSOKSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 662.85, ALogP -0.52, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: UOEHZXMUTBIDAB-IRGGMKSGSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 664.83, ALogP -1.93, HBA 8, HBD 8, PSA 229.05, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: LZHZMSPFJYFPPE-SJSXQSQASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 649.81, ALogP -0.31, HBA 7, HBD 7, PSA 203.03, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(N)=O
InChIKey: PWTPHMJTGGEKCZ-LRQPEXKUSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(=O)O
InChIKey: LZHZMSPFJYFPPE-LRQPEXKUSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 649.81, ALogP -0.31, HBA 7, HBD 7, PSA 203.03, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)Nc1nc2ccccc2[nH]1
InChIKey: IPJWFHPCLBOOET-XTPLGNKUSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 677.87, ALogP 2.65, HBA 6, HBD 6, PSA 174.18, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NCCO
InChIKey: ZEVAPEDXLIRIMZ-OXCFDMGDSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 605.8, ALogP 0.24, HBA 6, HBD 6, PSA 165.73, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO
InChIKey: BKBRPEUMWUXXPN-ACNFANBVSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 635.83, ALogP -0.4, HBA 7, HBD 7, PSA 185.96, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NCCN
InChIKey: NKNGUMRMENYDJR-OXCFDMGDSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 604.82, ALogP 0.21, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ZBUTZYZHOLKCFB-KKASSDGMSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 664.83, ALogP -1.2, HBA 8, HBD 8, PSA 229.05, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: OTTHAXQQTWOUEC-VRTFYRIBSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 687.86, ALogP -0.43, HBA 7, HBD 8, PSA 224.61, QED 0.07
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)c1ccccc1
InChIKey: KPFFUWYZEFGECU-REVLRCOSSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 634.8, ALogP -0.78, HBA 7, HBD 7, PSA 208.82, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: VXRHPWKHGBBQNV-UDIDDNNKSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 563.72, ALogP -0.34, HBA 6, HBD 6, PSA 179.72, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: HRLFJNGTJMDXFL-QESAQDPVSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 564.71, ALogP -0.95, HBA 7, HBD 6, PSA 192.61, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: DVWLITSHAKBZLV-BIHRQFPBSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 577.75, ALogP -0.41, HBA 6, HBD 6, PSA 179.72, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)Cc1ccccc1Br)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: QQJNCALITJKOPK-HCUBDLJJSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 656.64, ALogP 0.35, HBA 6, HBD 6, PSA 179.72, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PQIKJUUDJZPYEY-LFBFJMOVSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 591.77, ALogP -0.02, HBA 6, HBD 6, PSA 179.72, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BFTGVRCEEZIWLG-KMAVCZJNSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 602.76, ALogP 0.14, HBA 6, HBD 7, PSA 195.51, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: CKCQZEWQHWUXKC-BIHRQFPBSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 620.77, ALogP -1.22, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BTAOJTZWHKSNCN-LFBFJMOVSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 634.8, ALogP -1.3, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: JORNPGJKPDUHPW-BIHRQFPBSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 593.75, ALogP 0.16, HBA 7, HBD 6, PSA 188.95, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)cc1
InChIKey: PKXKNKOGXZBRIS-LFBFJMOVSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 670.85, ALogP -1.37, HBA 8, HBD 7, PSA 225.89, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: YLPDLZXXTDSSIL-HCUBDLJJSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 700.84, ALogP -1.98, HBA 9, HBD 8, PSA 263.19, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IYNXOWDBMYJFIU-WWMNZPEASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 789.79, ALogP 1.15, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: LLNDHSZPUBKJIV-WWMNZPEASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Displacement of FITC-labeled H3K27me3 from CBX7 (unknown origin) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 754.91, ALogP 0.09, HBA 8, HBD 8, PSA 246.12, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)CC2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
InChIKey: OLXQPAZGLQOODL-IKZWPYSWSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Inhibition of VEGF-A production in human HCT116 cells after 12 hrs by alphaLISA assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 814.1, ALogP 4.87, HBA 10, HBD 2, PSA 158.15, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)C(C)(C)C2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
InChIKey: HTKROCJPURXVPK-XQEOLWBSSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Inhibition of VEGF-A production in human HCT116 cells after 12 hrs by alphaLISA assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 842.16, ALogP 5.5, HBA 10, HBD 2, PSA 158.15, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
InChIKey: SHSVXUUTGUMFAP-YUYZBOOHSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Inhibition of VEGF-A production in human HCT116 cells after 12 hrs by alphaLISA assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 828.13, ALogP 5.11, HBA 10, HBD 2, PSA 158.15, QED 0.39
Compound (SMILES): COC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)CSc1nc2ccccc2o1
InChIKey: NZKVMPSIOMCNTA-JLHYYAGUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by colorimetric method
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 393.39, ALogP 5.2, HBA 5, HBD 0, PSA 52.33, QED 0.34
Compound (SMILES): COC(=O)/C(=C/c1ccc(OC)cc1)CSc1nc2ccccc2o1
InChIKey: UXZYMNCSDRVNKV-SDNWHVSQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by colorimetric method
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 355.42, ALogP 4.19, HBA 6, HBD 0, PSA 61.56, QED 0.38
Compound (SMILES): COC(=O)/C(=C/c1ccc2ccccc2c1)CSc1nc2ccccc2o1
InChIKey: DWNKIZAZGGYRPI-QGOAFFKASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by colorimetric method
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 375.45, ALogP 5.33, HBA 5, HBD 0, PSA 52.33, QED 0.27
Compound (SMILES): COC(=O)/C(=C/c1ccc2ccccc2c1)CSc1nc2ccccc2s1
InChIKey: IOCAHMXUGLCZFG-QGOAFFKASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by colorimetric method
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 391.52, ALogP 5.8, HBA 5, HBD 0, PSA 39.19, QED 0.24
Compound (SMILES): CCOC(=O)/C(=C/c1cccc(F)c1)CSc1nncn1C
InChIKey: NDFGGUPYXLPASQ-KPKJPENVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by colorimetric method
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 321.38, ALogP 2.69, HBA 6, HBD 0, PSA 57.01, QED 0.47
Compound (SMILES): CCOC(=O)/C(=C/c1cccc(Cl)c1)CSc1nc(C)cc(C)n1
InChIKey: BTCLPNFZFNORBW-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by colorimetric method
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 362.88, ALogP 4.49, HBA 5, HBD 0, PSA 52.08, QED 0.33
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(Br)cc1)CSc1nc(C)cc(C)n1
InChIKey: GXEDQOWHQSSXGK-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) by colorimetric method
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 407.33, ALogP 4.59, HBA 5, HBD 0, PSA 52.08, QED 0.3
Compound (SMILES): Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F
InChIKey: UVUYWJWYRLJHEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.34, ALogP 3.85, HBA 4, HBD 1, PSA 41.05, QED 0.83
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3cccc(OC)c3)cc21
InChIKey: KNVYAZTZZYKWBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 434.52, ALogP 3.77, HBA 4, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccccc3)cc21
InChIKey: JNKULAKTGYKDIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.49, ALogP 3.76, HBA 3, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)c3cccc1c23
InChIKey: VYOYSVRPLABGTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.47, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCN4CCOCC4)ccc1c23
InChIKey: DWAFHBUBFQTYQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 389.48, ALogP 1.43, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3)c3cccc1c23
InChIKey: HFOFELOFFLAHFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 400.46, ALogP 4.87, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)c3cccc1c23
InChIKey: DWCKWRDXAXHZKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.46, ALogP 5, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(/N=N/c5ccccc5)cc4)ccc1c23
InChIKey: AADSJPKBOIGAAW-CYYJNZCTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.53, ALogP 6.04, HBA 5, HBD 1, PSA 91.2, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc2)cc1
InChIKey: HBQUFCGXVHGEPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.51, ALogP 4.47, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(NC(=O)OC(C)(C)C)c4)ccc1c23
InChIKey: OSEKJLPRHACLQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.55, ALogP 4.97, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)ccc1c23
InChIKey: SUWMJYQWQJBQFS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.57, ALogP 3.5, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(C(C)=O)cc4)ccc1c23
InChIKey: TWOOVCPUMKWXNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.45, ALogP 3.82, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCN(C(C)=O)CC4)ccc1c23
InChIKey: OCAANUCNWHJWBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.49, ALogP 2.11, HBA 4, HBD 1, PSA 86.79, QED 0.85
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23
InChIKey: DRBVUHJDRZINML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 415.52, ALogP 2.36, HBA 4, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4C(C)=O)ccc1c23
InChIKey: QHDVAJSQYPJXAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.45, ALogP 3.82, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(C(C)=O)c4)ccc1c23
InChIKey: GUQFBNIBOLNMAM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.45, ALogP 3.82, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc1c23
InChIKey: HQYQJCSODDOMTE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.47, ALogP 3.58, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4C(C)(C)C)ccc1c23
InChIKey: JZFPQXYCIYFFCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 408.52, ALogP 4.92, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(C(C)(C)C)c4)ccc1c23
InChIKey: FBJRRYCFCNCYHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 408.52, ALogP 4.92, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(OC)c(OC)c4)ccc1c23
InChIKey: CSCNKXNQAPIIDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.47, ALogP 3.64, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4nc(C)cc(C(F)(F)F)n4)ccc1c23
InChIKey: GNUSAABXOXWQNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 450.44, ALogP 3.42, HBA 5, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cc(Cl)ccc4Cl)ccc1c23
InChIKey: ZTUTWOVXSWGGSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.33, ALogP 4.61, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: BSAHOCFWZBZWIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 565.68, ALogP 3.32, HBA 9, HBD 2, PSA 146.39, QED 0.26
Compound (SMILES): CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(CNc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1
InChIKey: UOZCNRULPFLHKF-GOSISDBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 539.58, ALogP 6.22, HBA 7, HBD 2, PSA 88.91, QED 0.19
Compound (SMILES): Cc1cc(/C=C2\SC(=O)N(C(C)c3ccccc3C#N)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VRBIYEFYUCVTSJ-QRVIBDJDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 15170 nM (pChEMBL 4.820000171661377)
Descriptors: MW 506.61, ALogP 4.41, HBA 7, HBD 1, PSA 126.26, QED 0.51