lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4Cl)ccc1c23
InChIKey: HHYCPZVTQWUESR-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 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 386.86, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(Cl)c4)ccc1c23
InChIKey: FZLZNNBSSFSBPS-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 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.86, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Cl)cc4)ccc1c23
InChIKey: KBUXXCJEGRGPRI-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 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 386.86, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4C(=O)O)ccc1c23
InChIKey: CNBCPSZIPVQUHA-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 396.42, ALogP 3.32, HBA 4, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(C(=O)O)c4)ccc1c23
InChIKey: CBPXBCVQCOZQPF-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 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 396.42, ALogP 3.32, HBA 4, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc1c23
InChIKey: BUBIUFFUCXSTAQ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.42, ALogP 3.32, HBA 4, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(F)cc4)ccc1c23
InChIKey: SUFMFRWLORNKTP-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.41, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC)ccc1c23
InChIKey: WGKCBJYIVLBVCK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.34, ALogP 1.73, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: AQNBGQLJCYVCBR-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 304.37, ALogP 2.12, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: DMABOFGJAMBSJE-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 318.4, ALogP 2.51, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: UWWZGNLZZARUMN-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.43, ALogP 2.9, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCC(C)C)ccc1c23
InChIKey: IXCVAORJFCDPOY-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 332.43, ALogP 2.75, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: GWMSZPLIYBOMBV-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 346.45, ALogP 3.29, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: MQSHMTIFVGCDJO-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.48, ALogP 3.68, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCCNC(=O)OC(C)(C)C)ccc1c23
InChIKey: RIYLKKASIJSSKH-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 447.56, ALogP 3.4, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCNC(C)=O)ccc1c23
InChIKey: OMZKYDBPQDUBDT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.42, ALogP 1.23, HBA 4, HBD 2, PSA 95.58, QED 0.76
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCC4)ccc1c23
InChIKey: FOUVRVROXNFCJM-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.44, ALogP 3.04, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCC4)ccc1c23
InChIKey: JFSBLFHOLQSPDO-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.46, ALogP 3.43, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCCC4)ccc1c23
InChIKey: TWESOBGJQLUFED-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.49, ALogP 3.82, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCOC4)ccc1c23
InChIKey: QZMFLVUJPKRNIV-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 346.41, ALogP 1.89, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCNC4)ccc1c23
InChIKey: REAVROUHDHXSOE-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 1.46, HBA 4, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCOCC4)ccc1c23
InChIKey: YOCMLOPRDJACMA-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.44, ALogP 2.28, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccccc4F)ccc1c23
InChIKey: RITCINXEOONILY-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 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 384.43, ALogP 3.44, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4(C(N)=O)CCCCC4)ccc1c23
InChIKey: UBSDXGFEAXPWCX-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 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 401.49, ALogP 2.29, HBA 4, HBD 2, PSA 109.57, QED 0.8
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4(C(=O)O)CCCC4)ccc1c23
InChIKey: QRVNUWSLHXSXMK-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 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 402.47, ALogP 2.74, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCN(C(=O)OC(C)(C)C)C4)ccc1c23
InChIKey: XUQIOUKGJXMSHX-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 = 1120 nM (pChEMBL 5.949999809265137)
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)NC4CCN(C(=O)OC(C)(C)C)C4)ccc1c23
InChIKey: GDJLUVGLDOEVCC-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 445.54, ALogP 3.11, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CN(C(=O)OC(C)(C)C)C4)ccc1c23
InChIKey: QPTJCROPIIGBEY-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 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.51, ALogP 2.72, HBA 5, HBD 1, PSA 96.02, QED 0.8
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4(C)CC(C)=NO4)ccc1c23
InChIKey: GDVVXKDWNBQOCY-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 387.46, ALogP 2.65, HBA 5, HBD 1, PSA 88.07, QED 0.85
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCC4CCOCC4)ccc1c23
InChIKey: VVTMNQYHWHIARN-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 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 388.49, ALogP 2.91, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCN4CCCCC4)ccc1c23
InChIKey: DITOBQMMBBICCI-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.51, ALogP 2.58, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCC4CCCCC4)ccc1c23
InChIKey: CLSDSLDRQKGTBG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.52, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCN4CCN(C)CC4)ccc1c23
InChIKey: GUJORBLKCGZUQL-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 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 416.55, ALogP 1.74, HBA 5, HBD 1, PSA 72.96, QED 0.7
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: QJXDTMGLRFOJQG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.37, ALogP 2.48, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NC3CCCCC3)c3cccc1c23
InChIKey: UVHXAZAVVYZUAD-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.41, ALogP 3.02, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccccn3)c3ccccc23)cc1
InChIKey: BYSUPEAEGZRXIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccnc(N)c3)c3ccccc23)cc1
InChIKey: DSBZQMQVJJPSIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.66, ALogP 6.87, HBA 6, HBD 3, PSA 107.09, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3N)c3ccccc23)cc1
InChIKey: CTLVZTMBHKZFIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 534.66, ALogP 6.87, HBA 6, HBD 3, PSA 107.09, QED 0.21
Compound (SMILES): CC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: PNRBQMZDBPEICZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 576.7, ALogP 7.25, HBA 6, HBD 3, PSA 110.17, QED 0.18
Compound (SMILES): CC(=O)Nc1cnccc1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIKey: IEIWIPIQYLVOCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 576.7, ALogP 7.25, HBA 6, HBD 3, PSA 110.17, QED 0.18
Compound (SMILES): COCC(=O)Nc1cnccc1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIKey: OSYGDWRURYLVIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 606.73, ALogP 6.88, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): COCC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: JXPFBRYPSJLQII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 606.73, ALogP 6.88, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): CNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: LSTJDRAIGHTXFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 576.7, ALogP 6.65, HBA 6, HBD 3, PSA 110.17, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: OJSDVUBZLAMEFI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 727.16, ALogP 7.62, HBA 9, HBD 1, PSA 104.15, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: JGYPLELRFFNBJT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 12.51 nM (pChEMBL 7.900000095367432)
Descriptors: MW 711.16, ALogP 8.39, HBA 8, HBD 1, PSA 94.92, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: BKMYJTORXVRSOY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 18.39 nM (pChEMBL 7.739999771118164)
Descriptors: MW 707.2, ALogP 8.64, HBA 8, HBD 1, PSA 94.92, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: SUBPIGJEMSEJIK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 12.18 nM (pChEMBL 7.909999847412109)
Descriptors: MW 725.19, ALogP 8.78, HBA 8, HBD 1, PSA 94.92, QED 0.13
Compound (SMILES): COc1cccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1
InChIKey: GTMGTHFMAKPBFX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.35, ALogP 2.29, HBA 5, HBD 2, PSA 84.24, QED 0.77
Compound (SMILES): Cc1cccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1
InChIKey: VUUKJMYAUPNYDD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.35, ALogP 2.59, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): Cc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1
InChIKey: IUAFYSCUMCEUMQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.35, ALogP 2.59, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): COc1ccccc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N
InChIKey: CROFOOOIISPNIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 2.29, HBA 5, HBD 2, PSA 84.24, QED 0.77
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1
InChIKey: HHBGVHURJISDFH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 320.35, ALogP 2.29, HBA 5, HBD 2, PSA 84.24, QED 0.77
Compound (SMILES): CCOc1ccccc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N
InChIKey: FTXTUQZYTNEGBF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 2.68, HBA 5, HBD 2, PSA 84.24, QED 0.77
Compound (SMILES): COc1ccc(OC)c(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1
InChIKey: UZCYSGPWCUGFGO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.38, ALogP 2.3, HBA 6, HBD 2, PSA 93.47, QED 0.75
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c(OC)c1
InChIKey: FGKZTRINUFJXBH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.38, ALogP 2.3, HBA 6, HBD 2, PSA 93.47, QED 0.75
Compound (SMILES): COc1ccc(C)cc1N1CC(=O)C(c2nc3ccc(C)cc3[nH]2)=C1N
InChIKey: BFFIKJPFNFXHNY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 348.41, ALogP 2.9, HBA 5, HBD 2, PSA 84.24, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N
InChIKey: NNUBDESRRZNSTR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.8, ALogP 2.94, HBA 5, HBD 2, PSA 84.24, QED 0.76
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cccc(Cl)c1
InChIKey: LSIURMXHFSOEPC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.77, ALogP 2.93, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): Cc1ccc2nc(C3=C(N)N(c4cccc(Cl)c4)CC3=O)[nH]c2c1
InChIKey: PQBAFKVMNSVRJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 338.8, ALogP 3.24, HBA 4, HBD 2, PSA 75.01, QED 0.75
Compound (SMILES): Cc1ccc2nc(C3=C(N)N(c4cccc(F)c4)CC3=O)[nH]c2c1
InChIKey: PIGAHAJIGBFBTI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 322.34, ALogP 2.73, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccccc1Cl
InChIKey: YBEIAJDPYXOGHL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.77, ALogP 2.93, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccccc1F
InChIKey: QXFQWFDBBCAGOZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.32, ALogP 2.42, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): Cc1ccc2nc(C3=C(N)N(c4ccc(Cl)cc4)CC3=O)[nH]c2c1
InChIKey: FMOSTQMVGHGRNB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.8, ALogP 3.24, HBA 4, HBD 2, PSA 75.01, QED 0.75
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cccc(C(F)(F)F)c1
InChIKey: IEHCLFDKPSUUJA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 3.3, HBA 4, HBD 2, PSA 75.01, QED 0.74
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(O)cc1
InChIKey: BLGWFYMLZHYXLN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 306.33, ALogP 1.99, HBA 5, HBD 3, PSA 95.24, QED 0.67
Compound (SMILES): Cn1c(C2=C(N)N(c3ccc(O)cc3)CC2=O)nc2ccccc21
InChIKey: ALQKOSKMHRRLKM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 320.35, ALogP 2, HBA 6, HBD 2, PSA 84.38, QED 0.75
Compound (SMILES): Cc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1O
InChIKey: WPHODUIPGOZTOR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.35, ALogP 2.29, HBA 5, HBD 3, PSA 95.24, QED 0.67
Compound (SMILES): Cn1c(C2=C(N)N(c3cccc(O)c3)CC2=O)nc2ccccc21
InChIKey: MGOGNSVNLWLDHG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 320.35, ALogP 2, HBA 6, HBD 2, PSA 84.38, QED 0.75
Compound (SMILES): Cc1ccc2nc(C3=C(N)N(c4cccc(O)c4)CC3=O)[nH]c2c1
InChIKey: GKDUYBVIKCSGHF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.35, ALogP 2.29, HBA 5, HBD 3, PSA 95.24, QED 0.67
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cccc(O)c1
InChIKey: TUPZGSRWDICQJM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 306.33, ALogP 1.99, HBA 5, HBD 3, PSA 95.24, QED 0.67
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1ncnc2ccc([N+](=O)[O-])cc12
InChIKey: DZXNDIJDBUKRGJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 344.29, ALogP 2.03, HBA 9, HBD 0, PSA 139.11, QED 0.49
Compound (SMILES): COc1ccc(COC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIKey: BRDPJHLLDFKNGI-FRXNWTSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 592.86, ALogP 7.87, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GGBRDAUMUXSKBB-RAFPFBLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 625.67, ALogP 7.78, HBA 5, HBD 1, PSA 89.9, QED 0.19
Compound (SMILES): CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: FTZPUWOUSNGUAY-MXMJEZIOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 583.85, ALogP 7.4, HBA 5, HBD 1, PSA 81.7, QED 0.28
Compound (SMILES): C=CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OIKUFFGQDPLXOC-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 595.87, ALogP 7.56, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ROQYVYNMGWXAQV-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 597.88, ALogP 7.79, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): C#CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: NVIYQRQPFVMUJF-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 593.85, ALogP 7.01, HBA 5, HBD 1, PSA 81.7, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JISWMUKEXLMVGZ-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 561.85, ALogP 7.44, HBA 3, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C
InChIKey: GWIRFIUJGBKQQP-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 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 318.4, ALogP 2.51, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCC4)ccc1c23
InChIKey: AZTGGIJBBPUFHS-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.44, ALogP 3.04, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CCC
InChIKey: AGBDGVVBTLDNAM-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 = 21130 nM (pChEMBL 4.670000076293945)
Descriptors: MW 346.45, ALogP 3.29, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCC4)ccc1c23
InChIKey: WUFFSRSZRDNHFW-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 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 372.49, ALogP 3.82, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC(C)C
InChIKey: QLDVGUCECISROX-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.48, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): CC(C)CN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCC4)ccc1c23
InChIKey: XBBWEQZBDLITIX-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.52, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)CC)ccc1c23
InChIKey: BVEPRCOKVXJXBN-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 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 304.37, ALogP 2.58, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: YRFRHRPNQCFZSB-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 318.4, ALogP 2.97, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: JUHZCNLGDKZRME-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 332.43, ALogP 3.36, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)C4CCCC4)ccc1c23
InChIKey: JCIHYXVSBCJLJB-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 344.44, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)C4CCCCC4)ccc1c23
InChIKey: SWOAKXBUWVPXQO-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.46, ALogP 3.89, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)Cc4ccccc4F)ccc1c23
InChIKey: PIWALIJBJWIAOE-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 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 384.43, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)Cc4cccc(F)c4)ccc1c23
InChIKey: DHDJKRAJHQGYJD-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 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 384.43, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)Cc4ccc(F)cc4)ccc1c23
InChIKey: TWZRAPLLTBERDK-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 384.43, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)Cc4ccc(Cl)cc4)ccc1c23
InChIKey: JHJMIAVSUFHGER-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 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 400.89, ALogP 4.42, HBA 3, HBD 1, PSA 66.48, QED 0.69