lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccc(C(F)(F)F)cc5)oc4=O)CC3)CC2)cc1
InChIKey: ILQMFSSXZWSVGQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tagged beta-arr2 in human CHOK1 cells assessed as inhibition of LPI induced beta-arrestin activity preincubated for 30 mins by PathHunter chemiluminescent complementation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 487.48, ALogP 4.43, HBA 6, HBD 0, PSA 77.57, QED 0.53
Compound (SMILES): COc1ccc(-c2nn(C3CCN(C(=O)C4(c5ccccc5)CC4)CC3)c(=O)o2)cc1
InChIKey: CYYYJTMCLVDNEY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tagged beta-arr2 in human CHOK1 cells assessed as inhibition of LPI induced beta-arrestin activity preincubated for 30 mins by PathHunter chemiluminescent complementation assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 419.48, ALogP 3.41, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): O=C(N1CCC(n2nc(-c3cccnc3)oc2=O)CC1)C1(c2ccccc2)CC1
InChIKey: BIQUIXLLTIGXHJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fragment-fused GRP55 (unknown origin) over-expressed with N-terminal deletion beta-galactosidase mutant-tagged beta-arr2 in human CHOK1 cells assessed as inhibition of LPI induced beta-arrestin activity preincubated for 30 mins by PathHunter chemiluminescent complementation assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 390.44, ALogP 2.79, HBA 6, HBD 0, PSA 81.23, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2ncnc12
InChIKey: XMCQHLYWPQUVEX-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 = 514 nM (pChEMBL 6.289999961853027)
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: Inverse agonist activity at human CB2 receptor transfected in CHO cells assessed as increase in forksolin stimulated cAMP production by scintillation counting analysis
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
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 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 = 674 nM (pChEMBL 6.170000076293945)
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: Inverse agonist activity at human CB2 receptor transfected in CHO cells assessed as increase in forksolin stimulated cAMP production by scintillation counting analysis
Measurement: EC50 = 2078 nM (pChEMBL 5.679999828338623)
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: Inverse agonist activity at human CB2 receptor transfected in CHO cells assessed as increase in forksolin stimulated cAMP production by scintillation counting analysis
Measurement: EC50 = 756 nM (pChEMBL 6.119999885559082)
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: Inverse agonist activity at human CB2 receptor transfected in CHO cells assessed as increase in forksolin stimulated cAMP production by scintillation counting analysis
Measurement: EC50 = 849 nM (pChEMBL 6.070000171661377)
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: Inverse agonist activity at human CB2 receptor transfected in CHO cells assessed as increase in forksolin stimulated cAMP production by scintillation counting analysis
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
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 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 = 117 nM (pChEMBL 6.929999828338623)
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: Inverse agonist activity at human CB2 receptor transfected in CHO cells assessed as increase in forksolin stimulated cAMP production by scintillation counting analysis
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
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 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 = 96 nM (pChEMBL 7.019999980926514)
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 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 = 47 nM (pChEMBL 7.329999923706055)
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 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 = 31 nM (pChEMBL 7.510000228881836)
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 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 = 22 nM (pChEMBL 7.659999847412109)
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 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 = 6.8 nM (pChEMBL 8.170000076293945)
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 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 = 45 nM (pChEMBL 7.349999904632568)
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 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 = 228 nM (pChEMBL 6.639999866485596)
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 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 = 716 nM (pChEMBL 6.139999866485596)
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 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 = 47 nM (pChEMBL 7.329999923706055)
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 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 > 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 Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
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 Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
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 Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
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 Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
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 Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
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 Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
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 Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in human HeLa cells for 2 hrs by AlphaLisa assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
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: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
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: Binding affinity to N-terminal GST-tagged recombinant human CREBBP expressed in Escherichia coli after 2 hrs using BET bromodomain ligand by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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)Nc2cc(C(=O)O)ccc2C)c1C
InChIKey: ZLVLXUCLUJDEKJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to N-terminal GST-tagged recombinant human CREBBP expressed in Escherichia coli after 2 hrs using BET bromodomain ligand by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 3.09, HBA 3, HBD 3, PSA 99.26, QED 0.76
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: Binding affinity to N-terminal GST-tagged recombinant human CREBBP expressed in Escherichia coli after 2 hrs using BET bromodomain ligand by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.31, ALogP 2.78, HBA 3, HBD 3, PSA 99.26, QED 0.76
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GKWDXWRCTFLLLH-QVWIHFFISA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1136.46
Compound (SMILES): Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3Cl)c2n1
InChIKey: RUKKAZMVBFPUDU-WBJPGKSWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from cloned human B2 bradykinin receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 745.67, ALogP 8.16, HBA 8, HBD 1, PSA 119.43, QED 0.12
Compound (SMILES): Cc1nc(N(C)c2ccc(OCC(=O)NO)cc2)c2ccccc2n1
InChIKey: MPMPKDWQOVDGGV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 176 nM (pChEMBL 6.75)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 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): NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NWLXJVDJMARXSP-JTQLQIEISA-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 247.25, ALogP 0.83, HBA 2, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): NC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NWLXJVDJMARXSP-SNVBAGLBSA-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 247.25, ALogP 0.83, HBA 2, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): Cn1nccc1CNc1ccc(O)c(C(=O)O)c1
InChIKey: KDGZGZVLAAGUID-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 247.25, ALogP 1.44, HBA 5, HBD 3, PSA 87.38, QED 0.71
Compound (SMILES): COCC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIKey: HHNDBWBACHJVHR-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 225.2, ALogP 0.68, HBA 4, HBD 3, PSA 95.86, QED 0.65
Compound (SMILES): CCCNC(=O)NC(C)(C)C(=O)O
InChIKey: QVBKHFOBFVWKIN-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 126000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 188.23, ALogP 0.56, HBA 2, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CCNC(=S)Nc1ccc(O)c(C(=O)O)c1
InChIKey: BKKWZBWVNCWZJL-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 165000 nM (pChEMBL 3.7799999713897705)
Descriptors: MW 240.28, ALogP 1.4, HBA 3, HBD 4, PSA 81.59, QED 0.47
Compound (SMILES): Cc1cc(O)c2c(CC(=O)O)cc(=O)oc2c1
InChIKey: MLEOHMMNTCSKQH-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 176000 nM (pChEMBL 3.75)
Descriptors: MW 234.21, ALogP 1.43, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2ccn(CC(=O)O)n2)CC1
InChIKey: CLINSTJHGQETPE-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 387000 nM (pChEMBL 3.4100000858306885)
Descriptors: MW 252.27, ALogP -0.64, HBA 5, HBD 1, PSA 78.67, QED 0.77
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)O)ccn1
InChIKey: PFBRHGNNAWDAGG-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 507000 nM (pChEMBL 3.2899999618530273)
Descriptors: MW 241.25, ALogP 2.65, HBA 3, HBD 1, PSA 67.26, QED 0.84
Compound (SMILES): O=C(O)[C@@H]1CC(=O)N(c2nccs2)C1
InChIKey: DCYJXQAGAJYLHW-RXMQYKEDSA-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 676000 nM (pChEMBL 3.1700000762939453)
Descriptors: MW 212.23, ALogP 0.58, HBA 4, HBD 1, PSA 70.5, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)c1cc(Cl)ccn1)C(=O)O
InChIKey: PNFKLADNAGDJQU-RXMQYKEDSA-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/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 1210000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 228.63, ALogP 0.94, HBA 3, HBD 2, PSA 79.29, QED 0.81
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(N3CCOCC3)nc12
InChIKey: PZXDSEKORSHOEB-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 = 566 nM (pChEMBL 6.25)
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 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 = 53 nM (pChEMBL 7.28000020980835)
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 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 > 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 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 = 982 nM (pChEMBL 6.010000228881836)
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 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 = 1332 nM (pChEMBL 5.880000114440918)
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 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 = 21 nM (pChEMBL 7.679999828338623)
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 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 = 1352 nM (pChEMBL 5.869999885559082)
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 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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.64, ALogP 3.96, HBA 7, HBD 1, PSA 84.53, QED 0.39
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1CC(=O)O
InChIKey: NLHPBDDTICDPLK-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 462.53, ALogP 3.46, HBA 6, HBD 1, PSA 98.37, QED 0.45
Compound (SMILES): Cc1c(-c2ccccc2)n(CC(=O)O)c(=O)n1Cc1ccccc1S(=O)(=O)c1ccc(F)cc1
InChIKey: XKOGGZRFOQUSDO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.52, ALogP 3.73, HBA 6, HBD 1, PSA 98.37, QED 0.41
Compound (SMILES): O=C(O)Cn1c(-c2ccccc2)nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c1=O
InChIKey: WBZCVGBGVNTTNH-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 449.49, ALogP 2.68, HBA 7, HBD 1, PSA 111.26, QED 0.46
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)nc(-c2ccccc2)n1CC(=O)O
InChIKey: GRMUEFKLWSWFHD-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.52, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): O=C(O)Cc1ccc(=O)n(Cc2ccccc2S(=O)(=O)c2ccccc2)c1
InChIKey: LSVRTHCHXIFKTF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 2.36, HBA 5, HBD 1, PSA 93.44, QED 0.71
Compound (SMILES): O=C(O)Cc1cc(Cl)c(=O)n(Cc2ccccc2S(=O)(=O)c2ccccc2)c1
InChIKey: FHBRXEDHBXYISA-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.87, ALogP 3.01, HBA 5, HBD 1, PSA 93.44, QED 0.66
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c2c(n1CC(=O)O)CCCC2
InChIKey: VEGKLTPETZMAHE-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 441.52, ALogP 4.32, HBA 4, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c2c(n1CC(=O)O)CCCC2=O
InChIKey: GTXMSWKDWDLLNC-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.51, ALogP 3.96, HBA 5, HBD 1, PSA 93.44, QED 0.57
Compound (SMILES): O=C(O)Cc1nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c(=O)c2ccccc12
InChIKey: JECRVDOUHGNNHJ-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.47, ALogP 2.9, HBA 6, HBD 1, PSA 106.33, QED 0.5
Compound (SMILES): O=C(O)CN1c2cccnc2N(Cc2ccccc2S(=O)(=O)c2ccccc2)S1(=O)=O
InChIKey: PAQZZOZDTFXOHR-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.51, ALogP 2.07, HBA 6, HBD 1, PSA 124.95, QED 0.6
Compound (SMILES): O=C(O)Cc1nc(Cc2ccccc2S(=O)(=O)c2ccccc2)n2ccccc12
InChIKey: VRZUVXOFXHYEKI-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.46, ALogP 3.39, HBA 5, HBD 1, PSA 88.74, QED 0.53
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: Antagonist activity at CRTH2 receptor in human eosinophils by ESC assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.49, ALogP 3.69, HBA 5, HBD 1, PSA 88.74, QED 0.51
Compound (SMILES): O=C(O)Cc1cc(Cc2ccccc2S(=O)(=O)c2ccccc2)c2nc(C(F)(F)F)ccn12
InChIKey: RRCVZZXHCXIQQI-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.46, ALogP 4.4, HBA 5, HBD 1, PSA 88.74, QED 0.45
Compound (SMILES): Cc1ccc2c(CC(=O)O)c(C)n(Cc3ccccc3S(=O)(=O)c3ccccc3)c2n1
InChIKey: LDRZMIAENWFUJF-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.52, ALogP 4.16, HBA 5, HBD 1, PSA 89.26, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCCC3=O)c1
InChIKey: VWSAIXQGXMYPHJ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.53, ALogP 3.97, HBA 6, HBD 1, PSA 102.67, 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: Antagonist activity at CRTH2 receptor in human eosinophils by ESC assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.51, ALogP 3.84, HBA 6, HBD 1, PSA 97.97, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cn2c(C)c(CC(=O)O)c3ccc(C)nc32)c1
InChIKey: DYQNOOCPBCWNGT-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.53, ALogP 4.31, HBA 6, HBD 1, PSA 98.49, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cn2cc(CC(=O)O)c3ccc(C)nc32)c1
InChIKey: VHCNYWKLVBKANL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.51, ALogP 4, HBA 6, HBD 1, PSA 98.49, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccccc1
InChIKey: ILHMGVBNWFPGAK-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 = 16.82 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.43, ALogP 4.64, HBA 6, HBD 2, PSA 97.72, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccccc1F
InChIKey: QFSHXYBCVUQXCJ-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 = 14.34 nM (pChEMBL 7.840000152587891)
Descriptors: MW 446.42, ALogP 4.77, HBA 6, HBD 2, PSA 97.72, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccc(F)cc1
InChIKey: MFBNWHYCIVPTJC-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 = 12.78 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.42, ALogP 4.77, HBA 6, HBD 2, PSA 97.72, QED 0.41
Compound (SMILES): COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)c2C)cc1
InChIKey: BBJOPGYOOIOVRQ-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 = 24.14 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.45, ALogP 4.64, HBA 7, HBD 2, PSA 106.95, QED 0.38
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccc(F)c(F)c1
InChIKey: HVMJBUZHONDQFI-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 = 21.63 nM (pChEMBL 7.670000076293945)
Descriptors: MW 464.41, ALogP 4.91, HBA 6, HBD 2, PSA 97.72, QED 0.39
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccc(F)c(Cl)c1
InChIKey: SNUDMZJVSZIJEX-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 = 29.27 nM (pChEMBL 7.53000020980835)
Descriptors: MW 480.86, ALogP 5.43, HBA 6, HBD 2, PSA 97.72, QED 0.35
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ADPAHMAXGLEZMX-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 = 37.71 nM (pChEMBL 7.420000076293945)
Descriptors: MW 530.87, ALogP 6.31, HBA 6, HBD 2, PSA 97.72, QED 0.26
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccccc1
InChIKey: WHAYQOVMFDMZRW-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 = 19.36 nM (pChEMBL 7.710000038146973)
Descriptors: MW 410.44, ALogP 4.5, HBA 6, HBD 2, PSA 97.72, QED 0.44
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccccc1F
InChIKey: POJHDIJGHDEELC-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 = 16.25 nM (pChEMBL 7.789999961853027)
Descriptors: MW 428.43, ALogP 4.64, HBA 6, HBD 2, PSA 97.72, QED 0.43