lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(OC2CN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: GBCGCMNKHTXFKN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 507.6, ALogP 3.02, HBA 10, HBD 2, PSA 122.23, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(O[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: JGTIIKRXHSZCBG-SFHVURJKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.63, ALogP 3.41, HBA 10, HBD 2, PSA 122.23, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(O[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: JGTIIKRXHSZCBG-GOSISDBHSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 521.63, ALogP 3.41, HBA 10, HBD 2, PSA 122.23, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(OC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: BAGWZESOKRULGY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.66, ALogP 3.8, HBA 10, HBD 2, PSA 122.23, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(OC2CCCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: VSAYZJUHKIUENS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 535.66, ALogP 3.8, HBA 10, HBD 2, PSA 122.23, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(OC[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: ILXMCEVHZOWVFU-IBGZPJMESA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.66, ALogP 3.66, HBA 10, HBD 2, PSA 122.23, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(OC[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: ILXMCEVHZOWVFU-LJQANCHMSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535.66, ALogP 3.66, HBA 10, HBD 2, PSA 122.23, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(OCC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: XZGUTCOUDRCUHQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 549.68, ALogP 4.05, HBA 10, HBD 2, PSA 122.23, QED 0.3
Compound (SMILES): CC(=O)Nc1nnc(OC2CCN(c3nnc(NC(C)=O)s3)CC2)s1
InChIKey: UTGXSPFIBVKMDL-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 383.46, ALogP 1.35, HBA 10, HBD 2, PSA 122.23, QED 0.79
Compound (SMILES): O=C(CC1CC1)Nc1nnc(OC2CCN(c3nnc(NC(=O)CC4CC4)s3)CC2)s1
InChIKey: JHCGNAVCXZTYNC-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.59, ALogP 2.91, HBA 10, HBD 2, PSA 122.23, QED 0.58
Compound (SMILES): Nc1nnc(N2CC(Oc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: KVXYWBALYKAVHI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.47, ALogP 1.42, HBA 10, HBD 2, PSA 119.15, QED 0.65
Compound (SMILES): Nc1nnc(N2CC[C@H](Oc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: BKUAUCHPOHARCD-NSHDSACASA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 403.49, ALogP 1.81, HBA 10, HBD 2, PSA 119.15, QED 0.64
Compound (SMILES): Nc1nnc(N2CC[C@@H](Oc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: BKUAUCHPOHARCD-LLVKDONJSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.49, ALogP 1.81, HBA 10, HBD 2, PSA 119.15, QED 0.64
Compound (SMILES): Nc1nnc(N2CCC(Oc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: KOUAUIYDHAPKFX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.52, ALogP 2.2, HBA 10, HBD 2, PSA 119.15, QED 0.63
Compound (SMILES): Nc1nnc(N2CC(Nc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: XJIDFBFAUXEDGE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 388.48, ALogP 1.45, HBA 10, HBD 3, PSA 121.95, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)CC4CC4)s3)CC2)s1
InChIKey: BKFUNWOVYGSINY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.64, ALogP 3.39, HBA 10, HBD 3, PSA 125.03, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(OC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)nn1
InChIKey: BPNJQSHXPRGZNF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 529.63, ALogP 3.74, HBA 9, HBD 2, PSA 122.23, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(OC2CCN(c3ccc(NC(=O)Cc4ccccc4)nn3)CC2)nn1
InChIKey: IDGBGPKCEIHLHR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 523.6, ALogP 3.68, HBA 8, HBD 2, PSA 122.23, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)Nc1cnc(OC2CCN(c3cnc(NC(=O)Cc4ccccc4)cn3)CC2)cn1
InChIKey: GGMIKEDSZWGWOK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.6, ALogP 3.68, HBA 8, HBD 2, PSA 122.23, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(OC2CCN(c3ccc(NC(=O)Cc4ccccc4)nc3)CC2)cn1
InChIKey: ALKDYNUANDYLPM-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 521.62, ALogP 4.89, HBA 6, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(OC2CCN(c3ccc(NC(=O)Cc4ccccc4)nc3)CC2)nc1
InChIKey: QRYOIPURYGUVFY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 521.62, ALogP 4.89, HBA 6, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(OC2CCN(c3ccc(NC(=O)Cc4ccccc4)cn3)CC2)nc1
InChIKey: ZOLJQIKNCZRJNG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 521.62, ALogP 4.89, HBA 6, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: PRNRJYOCGJSULK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 607.38, ALogP 8.24, HBA 4, HBD 1, PSA 58.64, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(C(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: GAKVLBUFFYIOKW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 539.38, ALogP 7.22, HBA 4, HBD 1, PSA 58.64, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DRLFDBPFQYEGTH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.37, ALogP 6.34, HBA 4, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: UTYMFOUMACYEBS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 516.44, ALogP 5.89, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(C(F)(F)F)cc3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: NDQOKTOTAKIPTP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 608.49, ALogP 6.93, HBA 5, HBD 0, PSA 53.09, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: MDPJKGIDAJHJEZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 558.48, ALogP 6.05, HBA 5, HBD 0, PSA 53.09, QED 0.3
Compound (SMILES): O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)Nc1ccc(C(=O)O)cc1
InChIKey: LKBCQGPMQPWOCK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 461.32, ALogP 5.87, HBA 3, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: AUQGVZDOMFOFDB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 496.58, ALogP 6.7, HBA 4, HBD 1, PSA 58.64, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2ccc(Cl)c(-c3ccccc3)c2)cc1
InChIKey: WANYJGKAMOCRCT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 531.03, ALogP 7.36, HBA 4, HBD 1, PSA 58.64, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3ccc(Cl)c(-c4ccccc4)c3)CC2)cc1
InChIKey: KEYMVHTYHFNXEO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 600.13, ALogP 7.07, HBA 5, HBD 0, PSA 53.09, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCN(c2ccc(Cl)c(-c3ccccc3)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: BLKNVSWGIUFJBQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 581.07, ALogP 6.55, HBA 5, HBD 1, PSA 92.78, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2cc(Cl)cc(-c3ccccc3)c2)cc1
InChIKey: CTEXBUFARZFTSV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 531.03, ALogP 7.36, HBA 4, HBD 1, PSA 58.64, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCN(c2cc(Cl)cc(-c3ccccc3)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: SMLYXOYPIALOLG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 581.07, ALogP 6.55, HBA 5, HBD 1, PSA 92.78, QED 0.21
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIKey: LAMFREHNMSBHJG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.65, ALogP 6.37, HBA 5, HBD 0, PSA 45.25, QED 0.23
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIKey: WYNOJVUEEAHPDG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 581.69, ALogP 6.54, HBA 6, HBD 0, PSA 62.32, QED 0.19
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCN(c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: CBKUCVYNAYIMAL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 562.62, ALogP 6.02, HBA 6, HBD 1, PSA 102.01, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCN(Cc2ccc(F)cc2)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: RFXGUSCNFRHKHY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 512.58, ALogP 6.83, HBA 5, HBD 1, PSA 67.87, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3cccc(Oc4ccccc4)c3)CC2)cc1
InChIKey: QZPYNMNJEWKZBN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 581.69, ALogP 6.54, HBA 6, HBD 0, PSA 62.32, QED 0.19
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2ccccn12
InChIKey: ILGINCARRNUCRR-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 1, PSA 41.71, QED 0.74
Compound (SMILES): CC(=O)c1cc(-c2cccc(C(N)=O)c2)c2ccccn12
InChIKey: KAOMCMKLLFPALN-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 278.31, ALogP 2.91, HBA 3, HBD 1, PSA 64.57, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)n3ccccc23)c(CO)c1
InChIKey: UBXKVSHZPDOJKM-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.34, ALogP 3.31, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CC(=O)c1cc(-c2ccc(CO)cc2)c2ccccn12
InChIKey: PZRQCNQQUHNIDV-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 1, PSA 41.71, QED 0.74
Compound (SMILES): CC(=O)c1cc(-c2ccc(N(C)C)cc2)c2ccccn12
InChIKey: ICFNXQGQCBQFBL-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.36, ALogP 3.87, HBA 3, HBD 0, PSA 24.72, QED 0.68
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2ccccn12
InChIKey: RAUURLIZMTUFSY-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 313.38, ALogP 3.21, HBA 4, HBD 0, PSA 55.62, QED 0.7
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2cc(C)ccn12
InChIKey: ROFXVCWNRLBADO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 3.61, HBA 3, HBD 1, PSA 41.71, QED 0.74
Compound (SMILES): COc1ccn2c(C(C)=O)cc(-c3ccccc3CO)c2c1
InChIKey: GMXMZKZEBRJELW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 295.34, ALogP 3.31, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2cc(N3CCOCC3)ccn12
InChIKey: UMHBIHQZTUMFNE-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.42, ALogP 3.14, HBA 5, HBD 1, PSA 54.18, QED 0.73
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2cc(C(N)=O)ccn12
InChIKey: CMVRHYGPXFLFCH-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 308.34, ALogP 2.4, HBA 4, HBD 2, PSA 84.8, QED 0.73
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2cc(Oc3ccccc3)ccn12
InChIKey: AHWAKNWAECVAHU-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 357.41, ALogP 5.09, HBA 4, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(CNC(=O)OC(C)(C)C)ccn12
InChIKey: YNASUOAGWKASOK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.54, ALogP 4.24, HBA 6, HBD 1, PSA 93.95, QED 0.6
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(Oc3ccccc3)ccn12
InChIKey: DNOOBVIUDXIJGO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.48, ALogP 5, HBA 5, HBD 0, PSA 64.85, QED 0.44
Compound (SMILES): COc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: XEDBHRINPFDNQZ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 343.4, ALogP 3.22, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(C)ccn12
InChIKey: JYQYFBWVLAVQDO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.41, ALogP 3.52, HBA 4, HBD 0, PSA 55.62, QED 0.69
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1
InChIKey: QQBGNWWJANJWNY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 in human HUT78 cell extract by chemoproteomic competition binding assay
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 323.39, ALogP 4.61, HBA 4, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: WRUWGLUCNBMGPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.56, ALogP 4.26, HBA 6, HBD 2, PSA 92.02, QED 0.42
Compound (SMILES): CC(C)n1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: LXOSYHIAUKYCPF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 511.59, ALogP 4.82, HBA 6, HBD 2, PSA 92.02, QED 0.39
Compound (SMILES): Cn1cc(-c2ccccc2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: TTYKSANGMNELCB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.54, ALogP 2.76, HBA 6, HBD 2, PSA 92.02, QED 0.51
Compound (SMILES): COc1cccc(-c2cn(C)c(=O)c3cc(C(=N)NC4CCS(=O)(=O)CC4)sc23)c1
InChIKey: TWAMSFSFBGEKAM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 445.57, ALogP 2.77, HBA 7, HBD 2, PSA 101.25, QED 0.48
Compound (SMILES): CN(C)c1cccc(-c2cn(C)c(=O)c3cc(C(=N)NC4CCS(=O)(=O)CC4)sc23)c1
InChIKey: MOYOGONDTNZILF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.61, ALogP 2.83, HBA 7, HBD 2, PSA 95.26, QED 0.46
Compound (SMILES): Cn1cc(-c2cccc(C#N)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: DJOZNJRNLBIYQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.55, ALogP 2.63, HBA 7, HBD 2, PSA 115.81, QED 0.48
Compound (SMILES): Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: UCISVEKCUIGBJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.54, ALogP 3.78, HBA 6, HBD 2, PSA 92.02, QED 0.44
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N4CCN(S(C)(=O)=O)CC4)sc23)cc1OC
InChIKey: BEIFGZXXCPXAAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.59, ALogP 2, HBA 8, HBD 0, PSA 98.15, QED 0.54
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N4CCCCC4)sc23)cc1OC
InChIKey: TWNMJRDGUZTHLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.51, ALogP 3.91, HBA 6, HBD 0, PSA 60.77, QED 0.65
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N(C)C)sc23)cc1OC
InChIKey: BHBYXNDWTCOCCG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.45, ALogP 2.99, HBA 6, HBD 0, PSA 60.77, QED 0.71
Compound (SMILES): CNC(=O)c1cc2c(=O)n(C)cc(-c3ccc(OC)c(OC)c3)c2s1
InChIKey: NMMSMXOCHXLFTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.42, ALogP 2.64, HBA 6, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCS(=O)(=O)CC4)sc23)cc1OC
InChIKey: ZJDRXPZROJHILR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 476.58, ALogP 2.59, HBA 8, HBD 1, PSA 103.7, QED 0.61
Compound (SMILES): CNC(=N)c1cc2c(=O)n(C)cc(-c3ccc(OC)c(OC)c3)c2s1
InChIKey: OWJKWJIJOSMALG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.44, ALogP 2.83, HBA 6, HBD 2, PSA 76.34, QED 0.56
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3cc(C(=N)NC4CCS(=O)(=O)CC4)sc23)cc1OC
InChIKey: KCZMLIMZGLNMQN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.59, ALogP 2.78, HBA 8, HBD 2, PSA 110.48, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1F
InChIKey: PXGSVSFPUHPBFZ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.13, HBA 5, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: NTEOEJNZLOGVBX-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.45, ALogP 2.8, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCO4)ccc21
InChIKey: YEDQBVNVLYBCQL-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.43, ALogP 2, HBA 6, HBD 1, PSA 82.33, QED 0.76
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)ccc21
InChIKey: QJMFTSYRHAJTEU-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 401.49, ALogP 2.78, HBA 6, HBD 1, PSA 82.33, QED 0.73
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCC4)ccc21
InChIKey: WRXNNTALAJMHKU-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.17, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): COC1(C)Oc2cc(S(=O)(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2O[C@]1(C)OC
InChIKey: RWFNXGRTBFLSPT-BGERDNNASA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.51, ALogP 2.17, HBA 9, HBD 1, PSA 110.02, QED 0.62
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C
InChIKey: YUNQZQREIHWDQT-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.32, ALogP 2.76, HBA 6, HBD 1, PSA 82.33, QED 0.68
Compound (SMILES): Cn1c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3ccc(Cl)cc3)cc21
InChIKey: BQZPMDCKARCXPC-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 443.91, ALogP 4.12, HBA 6, HBD 1, PSA 82.33, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1OC
InChIKey: GOSJWGMIGYNNGJ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 469.52, ALogP 3.49, HBA 8, HBD 1, PSA 100.79, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1C
InChIKey: SGRKPPRAYHLRKC-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.52, ALogP 4.09, HBA 6, HBD 1, PSA 82.33, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: MEWCCJKZDZAUIP-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 439.49, ALogP 3.48, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): Cc1cc(Cl)ccc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C
InChIKey: OMTRWETWCHAYAR-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 457.94, ALogP 4.43, HBA 6, HBD 1, PSA 82.33, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1F
InChIKey: YMPAZBDCVIJUGO-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 441.48, ALogP 3.92, HBA 6, HBD 1, PSA 82.33, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C
InChIKey: JFYSITYEIVQUDT-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 441.48, ALogP 3.92, HBA 6, HBD 1, PSA 82.33, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: BCSTVTWCJVHOHA-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.49, ALogP 3.78, HBA 6, HBD 1, PSA 82.33, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C
InChIKey: DRDLWSKOXFKMGK-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 423.49, ALogP 3.78, HBA 6, HBD 1, PSA 82.33, QED 0.53
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)c1
InChIKey: RWDTXNWUIIDZSA-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.49, ALogP 3.48, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): Cn1c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21
InChIKey: IYDPIUJNHMAJPB-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 4.35, HBA 6, HBD 1, PSA 82.33, QED 0.48
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)cc1
InChIKey: KNVIUMWNYXDULF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 499.55, ALogP 3.5, HBA 9, HBD 1, PSA 110.02, QED 0.4
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: KQJPZLNOKCNFSE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.49, ALogP 3.48, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)cc2)n(C)c(=O)n3C)cc1
InChIKey: OKEWIHVRDQJMQG-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 469.52, ALogP 3.49, HBA 8, HBD 1, PSA 100.79, QED 0.44
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2C)n(C)c(=O)n3C)cc1
InChIKey: RFSPUQBCFUGQNP-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 453.52, ALogP 3.79, HBA 7, HBD 1, PSA 91.56, QED 0.48
Compound (SMILES): CCCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(OC)cc2)n(C)c(=O)n3C)cc1
InChIKey: KHLUGFACEWXWPD-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 497.57, ALogP 4.27, HBA 8, HBD 1, PSA 100.79, QED 0.37
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(C)cc2)n(C)c(=O)n3C)cc1
InChIKey: KQSRECQUCFZXKE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of N-terminal His6-SUMO-1-tagged recombinant human TRIM24 bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by Alpha Screen assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 453.52, ALogP 3.79, HBA 7, HBD 1, PSA 91.56, QED 0.48
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2c(-n3cnnn3)sc(C)c2C)c1
InChIKey: LJTPBXLEODIXKV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to partial length human CREBBP expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 341.4, ALogP 2.8, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)/C=C/C(=O)O
InChIKey: PWJDELWXDXEKFY-VOTSOKGWSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to human His-tagged CREBBP expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 277.28, ALogP 1.87, HBA 4, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): COc1ccc(C(C)=O)cc1NC(=O)/C=C/C(=O)O
InChIKey: IEVQOVQHAMFAHA-AATRIKPKSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 263.25, ALogP 1.48, HBA 4, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): CC(=O)c1ccc(C)c(NC(=O)/C=C/C(=O)O)c1
InChIKey: ZUSLIQMCFDTABN-AATRIKPKSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.25, ALogP 1.78, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): CC(=O)c1ccc(F)c(NC(=O)/C=C/C(=O)O)c1
InChIKey: SLQLZEKRTULCJA-SNAWJCMRSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.21, ALogP 1.61, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: YYXORIWGLJYIAI-AATRIKPKSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 233.22, ALogP 1.47, HBA 3, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)C1CC1C(=O)O
InChIKey: WEQJBNILQSWITO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.3, ALogP 1.95, HBA 4, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
InChIKey: GFOBMGVVDGTGAJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to human His-tagged CREBBP expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 327.34, ALogP 3.24, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)OC)c1
InChIKey: GXGHXAHIBVZYOO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Competitive binding affinity to human His-tagged CREBBP expressed in T7 phage-infected Escherichia coli BL21(DE3) cells incubated for 1 hr by bromoscan assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 341.36, ALogP 3.33, HBA 5, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1ccccc1C(=O)O
InChIKey: UMGGGFPUILBEDB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 327.34, ALogP 3.24, HBA 4, HBD 2, PSA 92.7, QED 0.79