lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cn1C
InChIKey: ADCUUXTZXWDEEX-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 533.61, ALogP 4.09, HBA 9, HBD 1, PSA 109.38, QED 0.32
Compound (SMILES): CCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIKey: BRAKLLLAGKDCOC-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 471.54, ALogP 2.91, HBA 9, HBD 1, PSA 109.38, QED 0.44
Compound (SMILES): CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIKey: DYNNLYLIKZTWRT-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 527.6, ALogP 4.28, HBA 9, HBD 1, PSA 110.02, QED 0.33
Compound (SMILES): CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIKey: LSCCJMMALWILLE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.57, ALogP 3.3, HBA 9, HBD 1, PSA 109.38, QED 0.41
Compound (SMILES): Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C
InChIKey: QYVGOEVQCUQELI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.59, ALogP 3.55, HBA 9, HBD 1, PSA 109.38, QED 0.4
Compound (SMILES): CCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIKey: TZEGJLQNQVMDKO-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.59, ALogP 3.69, HBA 9, HBD 1, PSA 109.38, QED 0.35
Compound (SMILES): CC(C)COc1cccc(Oc2cc3c(cc2NS(=O)(=O)C2CC2)n(C)c(=O)n3C)c1
InChIKey: OETOFCHOQKDFHK-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.54, ALogP 3.61, HBA 7, HBD 1, PSA 91.56, QED 0.57
Compound (SMILES): CC(C)COc1cccc(Oc2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: VHGMYVXHAMPJTO-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.4, ALogP 3.7, HBA 5, HBD 0, PSA 45.39, QED 0.72
Compound (SMILES): COCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIKey: QGQCRBLYAPATDC-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.59, ALogP 2.93, HBA 10, HBD 1, PSA 118.61, QED 0.32
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC4CCOC4)c2)n(C)c(=O)n3C)c1
InChIKey: XUYARXQUNNANMN-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.58, ALogP 2.62, HBA 10, HBD 1, PSA 118.61, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCCCCN(C)C)c2)n(C)c(=O)n3C)cc1OC
InChIKey: NREMUMNAOQJJAL-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 584.7, ALogP 4.21, HBA 10, HBD 1, PSA 113.26, QED 0.23
Compound (SMILES): CCCOc1cc(OCCCCCCNC(=O)OC(C)(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIKey: POGCVDBDSGYDLY-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 686.83, ALogP 5.46, HBA 12, HBD 2, PSA 156.94, QED 0.15
Compound (SMILES): COc1cccc(-n2c(N)c(C(N)=O)c3nc4ccccc4nc32)c1
InChIKey: CHHKMVNVTYIPGZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of N-terminal GST-fused His6-tagged human recombinant EphB4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.35, ALogP 2.26, HBA 6, HBD 2, PSA 109.05, QED 0.6
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2ncnc12
InChIKey: XMCQHLYWPQUVEX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 345.45, ALogP 2.53, HBA 6, HBD 1, PSA 81.29, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)n2ncnc12
InChIKey: LSVGIQPOZIMKHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.55, ALogP 3.56, HBA 6, HBD 1, PSA 81.29, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(C)nc12
InChIKey: HZYDVZUAVCDVOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 345.45, ALogP 2.45, HBA 6, HBD 1, PSA 81.29, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)nc12
InChIKey: VNPHKYHYGSWGCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.52, ALogP 3.09, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: XHDDGEHNYUZKBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 407.52, ALogP 3.81, HBA 6, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: RIIBZAQEPLXYLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 421.55, ALogP 4.2, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: MWXSRLLXUSHOED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 487.65, ALogP 5.23, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)nc12
InChIKey: RNIIMHBSJBMPAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 4718 nM (pChEMBL 5.329999923706055)
Descriptors: MW 441.96, ALogP 4.46, HBA 6, HBD 1, PSA 81.29, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(Cl)cc3)nc12
InChIKey: RFYZJUMADTXPSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 494.04, ALogP 5.1, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(OC)cc3)nc12
InChIKey: OIZGQXOLVFAPHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 5849 nM (pChEMBL 5.230000019073486)
Descriptors: MW 437.54, ALogP 3.82, HBA 7, HBD 1, PSA 90.52, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(OC)cc3)nc12
InChIKey: UDBZOJOCSPLOHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 3723 nM (pChEMBL 5.429999828338623)
Descriptors: MW 489.62, ALogP 4.46, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(C)cc3)nc12
InChIKey: FCKSNYURLYLZSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.55, ALogP 4.12, HBA 6, HBD 1, PSA 81.29, QED 0.58
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(C)cc3)nc12
InChIKey: RWIDNXYLVQGSRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 6352 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.57, ALogP 4.51, HBA 6, HBD 1, PSA 81.29, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(C)cc3)nc12
InChIKey: WREPPILXFJFKRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.62, ALogP 4.76, HBA 6, HBD 1, PSA 81.29, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccco3)nc12
InChIKey: CHHUFFBCNAMVKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 449.56, ALogP 4.04, HBA 7, HBD 1, PSA 94.43, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cccnc3)nc12
InChIKey: FLQRGJSVWIUPPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.84, HBA 7, HBD 1, PSA 94.18, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(SC)nc12
InChIKey: RKPBVQRZRRSSPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.51, ALogP 2.87, HBA 7, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(SC)nc12
InChIKey: NMBFEWCMSLJPST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 3.5, HBA 7, HBD 1, PSA 81.29, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(N3CCOCC3)nc12
InChIKey: PHFQICBZDOOQMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.69
Compound (SMILES): CCCOc1cc(OCCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIKey: ZKGVLQRSNIMICL-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 586.72, ALogP 3.89, HBA 11, HBD 2, PSA 144.63, QED 0.2
Compound (SMILES): CCCOc1cc(OCCCCCCO)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIKey: KVQHINMFWSWVOJ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 587.7, ALogP 3.92, HBA 11, HBD 2, PSA 138.84, QED 0.2
Compound (SMILES): CCCOc1cc(OCCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIKey: CKWMQEHOKHQQEY-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 642.78, ALogP 5.17, HBA 11, HBD 2, PSA 145.27, QED 0.15
Compound (SMILES): CCCOc1cc(OCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIKey: KYGTZHDLDHFQHW-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 572.69, ALogP 3.5, HBA 11, HBD 2, PSA 144.63, QED 0.22
Compound (SMILES): CCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIKey: QVUCXHDGQWWKCE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.66, ALogP 3.11, HBA 11, HBD 2, PSA 144.63, QED 0.24
Compound (SMILES): CCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIKey: QPZLILYRGDXDKP-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 614.72, ALogP 4.39, HBA 11, HBD 2, PSA 145.27, QED 0.19
Compound (SMILES): CCCOc1cc(OCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIKey: FUPXEMIBURHODB-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 600.69, ALogP 4, HBA 11, HBD 2, PSA 145.27, QED 0.21
Compound (SMILES): CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIKey: HYQBRUSSCIAOOD-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to BRPF1 (unknown origin) expressed in Escherichia coli strains BL21 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 642.78, ALogP 5, HBA 11, HBD 1, PSA 122.49, QED 0.17
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(-c3nnco3)ccc2C)c1C
InChIKey: JAMVRUGEZYSOBY-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.37, ALogP 3.44, HBA 5, HBD 2, PSA 100.88, QED 0.71
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(C(=O)O)c2)c1C
InChIKey: NGOWGNBDRJDKOE-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 300.31, ALogP 2.78, HBA 3, HBD 3, PSA 99.26, QED 0.76
Compound (SMILES): Cc1nc(N(C)c2ccc(OCC(=O)NO)cc2)c2ccccc2n1
InChIKey: MPMPKDWQOVDGGV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 338.37, ALogP 2.59, HBA 6, HBD 2, PSA 87.58, QED 0.55
Compound (SMILES): Cc1nc(N(C)c2ccc(OCCCC(=O)NO)cc2)c2ccccc2n1
InChIKey: WIMHKKJKCCKFNG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 366.42, ALogP 3.37, HBA 6, HBD 2, PSA 87.58, QED 0.38
Compound (SMILES): Cc1nc(N(C)c2ccc(OCCCCC(=O)NO)cc2)c2ccccc2n1
InChIKey: VINHTOOQEORVNT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 380.45, ALogP 3.76, HBA 6, HBD 2, PSA 87.58, QED 0.35
Compound (SMILES): Cc1nc(N(C)c2ccc(OCCCCCC(=O)NO)cc2)c2ccccc2n1
InChIKey: YHQAMQHTTOJBPC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 394.48, ALogP 4.15, HBA 6, HBD 2, PSA 87.58, QED 0.32
Compound (SMILES): CN(c1ccc(OCC(=O)NO)cc1)c1ncnc2ccccc12
InChIKey: WKPDRDKNRMYFAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.34, ALogP 2.28, HBA 6, HBD 2, PSA 87.58, QED 0.55
Compound (SMILES): CN(c1ccc(OCCCC(=O)NO)cc1)c1ncnc2ccccc12
InChIKey: MGPSFMYVFDFUJS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.39, ALogP 3.06, HBA 6, HBD 2, PSA 87.58, QED 0.39
Compound (SMILES): CN(c1ccc(OCCCCC(=O)NO)cc1)c1ncnc2ccccc12
InChIKey: TYGPIYZPTOOAMW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.42, ALogP 3.45, HBA 6, HBD 2, PSA 87.58, QED 0.36
Compound (SMILES): CN(c1ccc(OCCCCCC(=O)NO)cc1)c1ncnc2ccccc12
InChIKey: NXBDQDGEFPQVSI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.45, ALogP 3.84, HBA 6, HBD 2, PSA 87.58, QED 0.33
Compound (SMILES): Cc1nc2c(c(N(C)c3ccc(OCC(=O)NO)cc3)n1)CCC2
InChIKey: ZDRSRLVZCRYVJO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.37, ALogP 1.93, HBA 6, HBD 2, PSA 87.58, QED 0.64
Compound (SMILES): Cc1nc2c(c(N(C)c3ccc(OCCCC(=O)NO)cc3)n1)CCC2
InChIKey: JMJDOVVCXHTCNO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.43, ALogP 2.71, HBA 6, HBD 2, PSA 87.58, QED 0.45
Compound (SMILES): Cc1nc2c(c(N(C)c3ccc(OCCCCC(=O)NO)cc3)n1)CCC2
InChIKey: ZRIVRHBHISBBGJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 370.45, ALogP 3.1, HBA 6, HBD 2, PSA 87.58, QED 0.42
Compound (SMILES): Cc1nc2c(c(N(C)c3ccc(OCCCCCC(=O)NO)cc3)n1)CCC2
InChIKey: YUAKVYNOFMVTES-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.48, ALogP 3.49, HBA 6, HBD 2, PSA 87.58, QED 0.39
Compound (SMILES): Cc1nc(N(C)c2cccc(OCC(=O)NO)c2)c2ccccc2n1
InChIKey: WQCAXVJYBDPOHJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 2.59, HBA 6, HBD 2, PSA 87.58, QED 0.55
Compound (SMILES): Cc1nc(N(C)c2cccc(OCCCC(=O)NO)c2)c2ccccc2n1
InChIKey: IUKJRZGPMZPMPK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 3.37, HBA 6, HBD 2, PSA 87.58, QED 0.38
Compound (SMILES): Cc1nc(N(C)c2cccc(OCCCCC(=O)NO)c2)c2ccccc2n1
InChIKey: VAVRSOISHAFQEV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 3.76, HBA 6, HBD 2, PSA 87.58, QED 0.35
Compound (SMILES): Cc1nc(N(C)c2cccc(OCCCCCC(=O)NO)c2)c2ccccc2n1
InChIKey: OGZRMDYDYUYDBD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.48, ALogP 4.15, HBA 6, HBD 2, PSA 87.58, QED 0.32
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCC(=O)NO
InChIKey: HJMBIWAIDCSLTD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.39, ALogP 2.6, HBA 7, HBD 2, PSA 96.81, QED 0.51
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCC(=O)NO
InChIKey: FWXZZFONXWYSEF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.45, ALogP 3.38, HBA 7, HBD 2, PSA 96.81, QED 0.34
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCCC(=O)NO
InChIKey: RSCCJCHEZJEYKQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.47, ALogP 3.77, HBA 7, HBD 2, PSA 96.81, QED 0.31
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCCCC(=O)NO
InChIKey: GOLDSRJBCFTJIA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.5, ALogP 4.16, HBA 7, HBD 2, PSA 96.81, QED 0.29
Compound (SMILES): COc1ccc(Nc2nc(C)nc3ccccc23)cc1OCCCC(=O)NO
InChIKey: WPYUKFSQAANHNM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.35, HBA 7, HBD 3, PSA 105.6, QED 0.31
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(N3CCOCC3)nc12
InChIKey: PZXDSEKORSHOEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 2.37, HBA 8, HBD 1, PSA 93.76, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(N3CCOCC3)nc12
InChIKey: LICOFLCBNMBWFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 2.62, HBA 8, HBD 1, PSA 93.76, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(N3CCN(C)CC3)nc12
InChIKey: WAABWAULWVMNQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.57, ALogP 1.9, HBA 8, HBD 1, PSA 87.77, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(N3CCN(C)CC3)nc12
InChIKey: CLYGMVYIBJKKDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.6, ALogP 2.29, HBA 8, HBD 1, PSA 87.77, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(N(C)Cc3ccccc3)nc12
InChIKey: IWKRBYQJADSGPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 3.78, HBA 7, HBD 1, PSA 84.53, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(N(C)Cc3ccccc3)nc12
InChIKey: RPLCVHMJHODUMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 4.42, HBA 7, HBD 1, PSA 84.53, QED 0.44
Compound (SMILES): C=CCN(CC=C)c1nc2n(CCCCC)cc(C(=O)NC3CCCCC3)c(=O)n2n1
InChIKey: FRRVFNCOFZZDMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.57, ALogP 3.32, HBA 7, HBD 1, PSA 84.53, QED 0.44
Compound (SMILES): C=CCN(CC=C)c1nc2n(CCCCC)cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)n2n1
InChIKey: NNZFCNDPCUOJDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 3.96, HBA 7, HBD 1, PSA 84.53, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2ccncn2c1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: RVDOECSZSQKQJA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [35S]-GTPgammaS from CRTH2 receptor (unknown origin) expressed in CHOK1 cell membrane after 1 hr by liquid scintillation counter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.49, ALogP 3.69, HBA 5, HBD 1, PSA 88.74, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c(C)c(CC(=O)O)c3ccncn23)c1
InChIKey: FENFRFDEKBVTJI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [35S]-GTPgammaS from CRTH2 receptor (unknown origin) expressed in CHOK1 cell membrane after 1 hr by liquid scintillation counter
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.51, ALogP 3.84, HBA 6, HBD 1, PSA 97.97, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: ULHLSSWDQFLSBL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 500.39, ALogP 5.49, HBA 6, HBD 2, PSA 97.72, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-c2cc(NC(=O)c3ccc(O)cc3)ccc2O)c1
InChIKey: MXKVATSZRALAIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/50 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.33, ALogP 3.11, HBA 5, HBD 4, PSA 119.75, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)no1
InChIKey: SXVDKQLIPBWXCB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/50 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.31, ALogP 2.7, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: PFBZIQYZEQEWFT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/50 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 348.36, ALogP 3.33, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): O=C(Cc1cccc(Br)c1)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: YFHFMKPDDDYUFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/50 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 427.25, ALogP 4.1, HBA 4, HBD 3, PSA 99.52, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)cc1
InChIKey: OCGISZPIWOLXLM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/50 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 378.38, ALogP 3.34, HBA 5, HBD 3, PSA 108.75, QED 0.57
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)c1
InChIKey: QSWJSOQQNWMPME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/50 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.38, ALogP 3.34, HBA 5, HBD 3, PSA 108.75, QED 0.57
Compound (SMILES): COCC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: HHHINYOXTBYXCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/50 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 302.29, ALogP 1.74, HBA 5, HBD 3, PSA 108.75, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
InChIKey: KWHVUGFDWSYWJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/50 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.26, ALogP 2.11, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): C=C(C)[C@@H](/C=C/C(C)C)C[C@@]12C[C@@H](/C=C\C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: VKPJJVWRZUAEMI-SBKXAVDDSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of full length recombinant human FLAG-tagged PCAF expressed in baculovirus infected Sf21 cells using N-terminal H3 peptide substrate after 10 mins by radiometric filter binding assay in presence of [3H]acetyl-CoA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 602.81, ALogP 8.63, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
InChIKey: VEWFTYOFWIXCIO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of GCN5 (unknown origin) using N-terminal histone H3 substrate by radiometric filter binding based phenotypic screen in presence of [3H]acetyl-CoA
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 321.35, ALogP 2.23, HBA 6, HBD 0, PSA 82.03, QED 0.63
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4)C3C2)n1C
InChIKey: SBCYNHCFJBYRJY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-benzyloxyquinoline as substrate by CYPEX assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.57, ALogP 3.47, HBA 8, HBD 0, PSA 63.22, QED 0.43
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)n1C
InChIKey: GOLAHDQVVNCLCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Functional Calcium Assay: Functional Calcium Assay at hD2 recombinant receptor. CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were seeded into black walled clear-base 384-well plates at a density of 8,000 cells per well and grown overnight at 37° C. After washing with the assay buffer (20 mM HEPES, 145 mM NaCl, 5 mM KCl, 5.5 mM glucose, 1 mM MgCl2 and 2 mM CaCl2, pH 7.4) containing 2.5 mM Probenecid, cells were incubated with the cytoplasmic Ca2+ probe Fluo-4 AM at 1 μM (final concentration), 37° C. for 60 min. Plates were washed three times as above and placed into a Fluorometric Imaging Plate Reader (FLIPR Tetra, Molecular Devices) to monitor cell fluorescence (ex=470-495 nm, em=515-575 nm) before and after the addition of different concentrations of test compounds. Compounds of invention were dissolved in DMSO and 200-fold diluted with assay buffer plus 0.01% Pluronic F-127. Cells were exposed first to test compounds for 10 min, then to a submaximal concentration of the hD2 receptor agonist dopamine (EC80, 50-140 nM). The fluorescence before compound addition (baseline) and before and after addition of agonist challenge was monitored. The peak of Ca2+ stimulation (baseline subtracted) was plotted versus the concentration of test compound and the curve fitted using a four-parameter logistic equation (XLfit) to assess the agonist/antagonist potency and maximal response.
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 492.57, ALogP 4.49, HBA 8, HBD 0, PSA 63.22, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4F)C3C2)n1C
InChIKey: YTXILLIRPDSLHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-benzyloxyquinoline as substrate by CYPEX assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 510.56, ALogP 4.63, HBA 8, HBD 0, PSA 63.22, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)n1C
InChIKey: FZEUFNLUEJZENL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-benzyloxyquinoline as substrate by CYPEX assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.56, ALogP 3.61, HBA 8, HBD 0, PSA 63.22, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(OC(F)(F)F)cc4)C3C2)n1C
InChIKey: SOTGCULHLGVSKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.57, ALogP 4.37, HBA 9, HBD 0, PSA 72.45, QED 0.33
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cccc(F)c4)C3C2)n1C
InChIKey: MYIVBWHBNPYKLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.56, ALogP 3.61, HBA 8, HBD 0, PSA 63.22, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cccc(C#N)c4)C3C2)n1C
InChIKey: QCALWRVXYCHRSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 449.58, ALogP 3.34, HBA 9, HBD 0, PSA 87.01, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4cc(Cl)cc(Cl)c4)C3C2)n1C
InChIKey: JYMJYHGKDBZGLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 493.46, ALogP 4.78, HBA 8, HBD 0, PSA 63.22, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccc(Cl)cc4Cl)C3C2)n1C
InChIKey: LJXBPSXSJHVHOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.46, ALogP 4.78, HBA 8, HBD 0, PSA 63.22, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4c(F)cccc4F)C3C2)n1C
InChIKey: YZMAJSYJKLQFNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.55, ALogP 3.75, HBA 8, HBD 0, PSA 63.22, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4OC(F)(F)F)C3C2)n1C
InChIKey: ZFACTJHKUXTZMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes after 120 mins by liquid scintillation counter method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.57, ALogP 4.37, HBA 9, HBD 0, PSA 72.45, QED 0.33
Compound (SMILES): Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cnccn1
InChIKey: IYZBRQAAJGEDNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculosomes preincubated for 10 mins followed by cofactor addition measured every minute for 10 mins using 7-benzyloxyquinoline as substrate by CYPEX assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 489.57, ALogP 3.98, HBA 8, HBD 0, PSA 62.97, QED 0.37