lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cccnc3)c2)cc1C
InChIKey: CNLJKLODZVXKSB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.85, ALogP 4.86, HBA 3, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1)c1cc(Cl)cc(Cl)c1
InChIKey: DEQVGBYJEVEQAE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1)c1ccc(Cl)c(Cl)c1
InChIKey: FSOILYVUZFVLPB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccccc1
InChIKey: ZKQZGHBVPCCFPQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccncc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: UQRBOMYWGJFNEB-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1
InChIKey: BRJSFOFBYVFKCP-OAQYLSRUSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.56, ALogP 4.87, HBA 7, HBD 3, PSA 87.89, QED 0.35
Compound (SMILES): CCCS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1
InChIKey: FTXDUXBGXXFBLF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 515.6, ALogP 4.2, HBA 11, HBD 1, PSA 157.25, QED 0.32
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(=O)(=O)C(C)C)cc4)c3[N+](=O)[O-])CC2)n1
InChIKey: QTBSMZUWNKCUQV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 515.6, ALogP 4.2, HBA 11, HBD 1, PSA 157.25, QED 0.34
Compound (SMILES): CC[S+]([O-])c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1
InChIKey: LRRVBSWONIPJOF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.57, ALogP 4.15, HBA 10, HBD 1, PSA 146.17, QED 0.28
Compound (SMILES): CCSc1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1
InChIKey: YFLIBDGYNPRMAW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.57, ALogP 5.13, HBA 10, HBD 1, PSA 123.11, QED 0.27
Compound (SMILES): Cc1cc(C)c(C(=O)OCC2(CO)C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)c(C)c1
InChIKey: RRLDMIXAFYGGJG-NDENLUEZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 517.3 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.51, ALogP 3.6, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)OCC2(CO)C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)c(C(C)C)c1
InChIKey: DHLPIBQSLUSDLI-CFRMEGHHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 659.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 507.67, ALogP 6.04, HBA 6, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1
InChIKey: KOUAZICDPJKIJJ-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 428.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1
InChIKey: MCNSUTNHDQCGIY-HAHDFKILSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 504.55, ALogP 6.19, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)c(F)c2)C(=O)O1
InChIKey: GERVHRTVNLFBRJ-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 412.89, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1
InChIKey: DEHXPTHBXHHSTK-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1
InChIKey: PAZFNSWZKAZYBC-APSNUPSMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 496.44, ALogP 5.55, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1)CC(C)(C)C
InChIKey: FOEFONQWRKEMHE-SOFYXZRVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 510.47, ALogP 5.79, HBA 5, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)CC(C)(C)C
InChIKey: CDPGONMMWRHESB-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 442.47, ALogP 4.77, HBA 5, HBD 1, PSA 72.83, QED 0.49
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1)CC(C)(C)C
InChIKey: UTEMLOIUZLVPPE-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 458.47, ALogP 4.65, HBA 6, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1)CC(C)(C)C
InChIKey: VSNWZSITGHPTHO-UCQKPKSFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.57, ALogP 6.44, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1Cl
InChIKey: FCQCJRFRHUFKAT-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.33, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: UCHITAGTDQJGJR-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.33, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIKey: FPJDTUYZSJZOJL-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.88, ALogP 5.97, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(Cl)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: QPQUZLITXBXYLW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.79, ALogP 7, HBA 5, HBD 1, PSA 73.58, QED 0.27
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
InChIKey: RJLQCJGZDCLHKE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 336.27, ALogP 2.14, HBA 4, HBD 0, PSA 67.34, QED 0.58
Compound (SMILES): CC1=C(C)S(=O)(=O)N(c2c(F)c(F)nc(F)c2F)C1=O
InChIKey: DIJYNWHPGJHFCY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.23, ALogP 1.61, HBA 4, HBD 0, PSA 67.34, QED 0.58
Compound (SMILES): CC1=C(c2ccccc2)C(=O)N(c2c(F)c(F)nc(F)c2F)S1(=O)=O
InChIKey: VOKJFQSOPRHDDM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 372.3, ALogP 2.75, HBA 4, HBD 0, PSA 67.34, QED 0.6
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)c(F)c(F)c1F
InChIKey: PRZSYGOCKORJBH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.27, ALogP 2.89, HBA 3, HBD 0, PSA 54.45, QED 0.44
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1ccncc1.[O-][Cl+3]([O-])([O-])O
InChIKey: AIOPRUMQDAHASD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.31, ALogP 1.59, HBA 4, HBD 0, PSA 67.34, QED 0.77
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
InChIKey: CCGODDKNKIRBST-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.23, ALogP 1.99, HBA 4, HBD 0, PSA 67.34, QED 0.59
Compound (SMILES): Cc1ccc2oc(=O)cc(N3CCN(C(=O)c4ccccc4)CC3)c2c1
InChIKey: LSXVWZHPJRTGIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.4, ALogP 3.06, HBA 4, HBD 0, PSA 53.76, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c2c1
InChIKey: QBADXKPLGNJJQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.85, ALogP 3.72, HBA 4, HBD 0, PSA 53.76, QED 0.63
Compound (SMILES): Cc1ccc2oc(=O)cc(N3CCN(C(=O)c4ccccc4Cl)CC3)c2c1
InChIKey: YUOWZNDOTZOBFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 382.85, ALogP 3.72, HBA 4, HBD 0, PSA 53.76, QED 0.63
Compound (SMILES): COCCOCOc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: JSLORBCSMVYNTA-XBXARRHUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified recombinant histidine-HA-tagged IKK-beta expressed in SF9 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 490.6, ALogP 5.75, HBA 5, HBD 1, PSA 82.06, QED 0.19
Compound (SMILES): NC(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: SRCWGMVFWXIPTF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.17, ALogP 0.07, HBA 4, HBD 1, PSA 96.06, QED 0.7
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O.[Na+]
InChIKey: JMHSYKWHKSYENO-CATZXYISSA-M
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.46, ALogP -1.12, HBA 13, HBD 5, PSA 198.02, QED 0.27
Compound (SMILES): CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O.[Na+]
InChIKey: OPDLKMWWTUCRIU-CAUXPVPNSA-M
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 494.49, ALogP -0.73, HBA 13, HBD 5, PSA 198.02, QED 0.26
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: JIMHYXZZCWVCMI-ZSOIEALJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(-c3nn[nH]n3)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIKey: FECPNMXFSNRDOH-ZSOIEALJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.44, ALogP 4.29, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): O=C(O)c1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1O
InChIKey: NAHHGABJJJVZNP-AUWJEWJLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.41, ALogP 4.52, HBA 5, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): O=C(O)c1cccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c1
InChIKey: PKUJNGORRVWSJX-ZSOIEALJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: XJFRAEDSGSGUPC-NVNXTCNLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 439.44, ALogP 4.57, HBA 5, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1
InChIKey: FDPHOHMUSVHJQF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.49, ALogP 3.57, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)c1
InChIKey: LHHLWFMZYCUUGH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.49, ALogP 3.57, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: UKKGZCSHAXLWAT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 395.49, ALogP 3.57, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1
InChIKey: ZIJAFLHMNDFNLK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.49, ALogP 3.87, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)c1
InChIKey: XFXQFISQGXIFOP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.49, ALogP 3.87, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(Cl)c3)ccc2C)s1
InChIKey: ZGFCBCUNFIJQBC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.88, ALogP 4.92, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2cncs2)c1)c1cccc(C(F)(F)F)c1
InChIKey: HGRYIDVIIWMVOJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.82, ALogP 5.32, HBA 4, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2cncs2)c1)c1cccc(Cl)c1
InChIKey: HFMYTWDSEUZTCA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.27, ALogP 4.95, HBA 4, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cncs3)c2)c1
InChIKey: ZLFBFXIWLVCQQD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.88, ALogP 4.92, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)s1
InChIKey: PZWWCIFJQKDZMU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.43, ALogP 5.28, HBA 4, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)c(F)c4)c3[N+](=O)[O-])CC2)n1
InChIKey: PTKUOLRNYVRZEL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 505.53, ALogP 3.56, HBA 11, HBD 1, PSA 157.25, QED 0.37
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1
InChIKey: DGBKNTVAKIFYNU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 505.53, ALogP 3.56, HBA 11, HBD 1, PSA 157.25, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])c(F)c1
InChIKey: CEFDZCHJJUCCBA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.56, ALogP 3.95, HBA 11, HBD 1, PSA 157.25, QED 0.34
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(=O)(=O)C(C)C)cc4F)c3[N+](=O)[O-])CC2)n1
InChIKey: ZFINOWQKYBMMSC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CPR119 transfected in Xenopus dermal melanophore assessed as dispersion of melatonin-induced pigmentation
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 533.59, ALogP 4.34, HBA 11, HBD 1, PSA 157.25, QED 0.32
Compound (SMILES): CCCCCCC(=O)OCC1(CO)C/C(=C/c2ccc(OC)cc2)C(=O)O1
InChIKey: SXZVJRVGVPLAQS-ATVHPVEESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 112.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 376.45, ALogP 3.27, HBA 6, HBD 1, PSA 82.06, QED 0.38
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc(OC)cc2)C(=O)O1
InChIKey: RIZZCLIEARLJHR-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.48, ALogP 3.52, HBA 6, HBD 1, PSA 82.06, QED 0.49
Compound (SMILES): COc1ccc(/C=C2/CC(CO)(COC(=O)C3CCCCC3)OC2=O)cc1
InChIKey: RTXGEYLCNCAZMP-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 155.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 374.43, ALogP 2.88, HBA 6, HBD 1, PSA 82.06, QED 0.61
Compound (SMILES): COc1ccc(/C=C2/CC(CO)(COC(=O)c3ccccc3)OC2=O)cc1
InChIKey: JGUCWMOFEHLOIZ-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 299.2 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.39, ALogP 2.61, HBA 6, HBD 1, PSA 82.06, QED 0.62
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIKey: MIUMXIIYGOSUSN-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.45, ALogP 2.68, HBA 7, HBD 1, PSA 85.3, QED 0.55
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIKey: XFEWFVQQGALADA-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 428.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1
InChIKey: APENDEQPOLZBTG-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.45, ALogP 4.41, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1
InChIKey: JEHXFPDUNIJCSX-HAHDFKILSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 504.55, ALogP 6.19, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1
InChIKey: FSJHNSJMCKBGEV-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.44, ALogP 3.65, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1)CC(C)(C)C
InChIKey: MWDSIBBHCPTFIH-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 392.47, ALogP 3.89, HBA 5, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1)CC(C)(C)C
InChIKey: BBJGEALTXUKPHL-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 408.92, ALogP 4.41, HBA 5, HBD 1, PSA 72.83, QED 0.53
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1)CC(C)(C)C
InChIKey: RBKPYLRWQWNYOE-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 453.37, ALogP 4.52, HBA 5, HBD 1, PSA 72.83, QED 0.49
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)CC(C)(C)C
InChIKey: VFIBVURZVVUFSM-PXNMLYILSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 426.91, ALogP 4.55, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)CC(C)(C)C
InChIKey: KQBXPHLAUJPGBA-PXNMLYILSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.91, ALogP 4.55, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(C(F)(F)F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: SAGDKSKVPMPQCM-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.34, ALogP 7.36, HBA 5, HBD 1, PSA 73.58, QED 0.27
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C)C(=O)O)c1
InChIKey: DHUATBAZHILHIC-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: MVZUYPMOSUQGTG-GFULKKFKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 297.31, ALogP 3, HBA 4, HBD 2, PSA 79.54, QED 0.38
Compound (SMILES): CC(C)c1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: UXLRQPFMGDXYTD-WGDLNXRISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 325.36, ALogP 3.82, HBA 4, HBD 2, PSA 79.54, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2cccc(Cl)c2)o1)NO
InChIKey: CRBAZYVHOGXXRG-CDJQDVQCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.73, ALogP 3.35, HBA 4, HBD 2, PSA 79.54, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)o1)NO
InChIKey: BNFLWSDPHSRREU-FIFLTTCUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.73, ALogP 3.35, HBA 4, HBD 2, PSA 79.54, QED 0.38
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)o3)ccc2c1
InChIKey: WPZRRDIPOGPABO-GFULKKFKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.37, ALogP 3.86, HBA 5, HBD 2, PSA 88.77, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)o1)NO
InChIKey: ZPCAMDITBGELPH-WGDLNXRISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 333.34, ALogP 3.85, HBA 4, HBD 2, PSA 79.54, QED 0.32
Compound (SMILES): CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O.[Na+]
InChIKey: CQWQDFQFSGMZOV-IGTVFDLNSA-M
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.51, ALogP -0.34, HBA 13, HBD 5, PSA 198.02, QED 0.27
Compound (SMILES): CC(C)CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O.[Na+]
InChIKey: XQZYHGFLKQTTOO-QQAZIOFSSA-M
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 522.54, ALogP -0.09, HBA 13, HBD 5, PSA 198.02, QED 0.25
Compound (SMILES): O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1O.[Na+]
InChIKey: JYOSNJSJXONTET-QQAZIOFSSA-M
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 520.52, ALogP -0.19, HBA 13, HBD 5, PSA 198.02, QED 0.26
Compound (SMILES): O=C(O)c1cccc(/C=C2\SC(=S)N(c3ccc(F)c(C(F)(F)F)c3)C2=O)c1
InChIKey: IYAXZKPPFWYVQK-AUWJEWJLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.4, ALogP 4.95, HBA 4, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(C(=O)O)cc3)SC2=S)c1
InChIKey: OLZKVXPTDFNASH-GDNBJRDFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.44, ALogP 4.1, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(C(=O)O)cc3)SC2=S)c1C
InChIKey: BRKYTJFUNROSCM-YBEGLDIGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 369.47, ALogP 4.41, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIKey: NCFAKQJNOMKDOA-MLPAPPSSSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 539.19, ALogP 6.34, HBA 4, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=C1/C(=C/c2cc(Br)c(O)c(Br)c2O)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIKey: HFUNWZRIPRAKGO-WZUFQYTHSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild type CFTR expressed in rat FRT cells assessed as chloride current by short-circuit current measurements
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 555.19, ALogP 6.05, HBA 5, HBD 2, PSA 60.77, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: HHXCSVTZZCFGPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 379.49, ALogP 3.87, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: HDNSJQIFULZWDG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.91, ALogP 4.21, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: HJEYQIOURYKVKV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 399.91, ALogP 4.21, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: HWFPEHVYBLAJAY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 399.91, ALogP 4.21, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: SPTYHRPCOFSFGY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 20 mins
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 383.45, ALogP 3.7, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)s1
InChIKey: IKCLEONCNGHCMG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.85, ALogP 5.63, HBA 4, HBD 2, PSA 71.09, QED 0.55
Compound (SMILES): Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(Cl)c3)ccc2Cl)s1
InChIKey: MHUNFCOBOKSURA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.29, ALogP 5.26, HBA 4, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(C)s3)c2)c1
InChIKey: ZQMHHBVZWPGULV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.49, ALogP 4.88, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(C)s3)c2)c1
InChIKey: XZLIUEHEECWURA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.9, ALogP 5.23, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): Cc1ncc(NC(=O)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)ccc2Cl)s1
InChIKey: MWDGNIXIAGIQJY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.84, ALogP 5.77, HBA 4, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc(Oc3cc(C(F)(F)F)nn3C)c2[N+](=O)[O-])CC1
InChIKey: GZORJFSITDOUIP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inverse agonist activity at GPR119 expressed in HEK293 cells assessed as cAMP level by flash plate assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 444.37, ALogP 2.71, HBA 10, HBD 0, PSA 125.51, QED 0.38
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)CCCCCC)OC1=O
InChIKey: FBDLEYJIBNDFKA-ATVHPVEESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 354.49, ALogP 4.07, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)C(CC)CCCC)OC1=O
InChIKey: OPTBYOCIOURYNC-AQTBWJFISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.51, ALogP 4.32, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)C2CCCCC2)OC1=O
InChIKey: LIDLGDIFNNAYEY-ATVHPVEESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 352.47, ALogP 3.68, HBA 5, HBD 1, PSA 72.83, QED 0.39
Compound (SMILES): CCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIKey: KUDKUPBDUSGHCZ-ATVHPVEESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 346.42, ALogP 3.42, HBA 5, HBD 1, PSA 72.83, QED 0.42
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(OC)cc3)OC2=O)cc1
InChIKey: PQLKHTRGIRKEMK-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.41, ALogP 2.62, HBA 7, HBD 1, PSA 91.29, QED 0.57
Compound (SMILES): COc1ccc(/C=C2/CC(CO)(COC(=O)c3ccc(C(F)(F)F)cc3)OC2=O)cc1
InChIKey: SWFSVQVZKSYKNO-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 149.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 436.38, ALogP 3.63, HBA 6, HBD 1, PSA 82.06, QED 0.55
Compound (SMILES): COc1ccc(/C=C2/CC(CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIKey: REODVEDTBFZQNT-YBEGLDIGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 552.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 413.38, ALogP 2.52, HBA 8, HBD 1, PSA 125.2, QED 0.32
Compound (SMILES): COc1ccc(/C=C2/CC(CO)(COC(=O)c3ccc(C)cc3)OC2=O)cc1
InChIKey: KQNGEGIVAGMRPW-WQRHYEAKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 180.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 382.41, ALogP 2.92, HBA 6, HBD 1, PSA 82.06, QED 0.61
Compound (SMILES): COc1ccc(/C=C2/CC(CO)(COC(=O)c3ccccc3C)OC2=O)cc1
InChIKey: XPYOLVJUCCKOTM-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 172.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 382.41, ALogP 2.92, HBA 6, HBD 1, PSA 82.06, QED 0.61
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1
InChIKey: QLXMJKAROKOWGA-BOPFTXTBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 439.35, ALogP 4.27, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1
InChIKey: XNFOFLKZKHRUHX-SXGWCWSVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.89, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)c(F)c2)C(=O)O1
InChIKey: ZNLUECRWFKKEBI-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 412.89, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CC(CC(=O)OCC1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1)CC(C)(C)C
InChIKey: WKAVKBQZJLOIFP-PXNMLYILSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 471.36, ALogP 4.66, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CN(C)c1cccc(C(=O)OCC2(CO)C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)c1
InChIKey: IFUHJQQTVGZDOT-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CN(C)c1ccccc1C(=O)OCC1(CO)C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: IPVIQFGGNFHDIO-LFIBNONCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1
InChIKey: XJIZSZWEOKQXGN-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)o1)NO
InChIKey: KARALHKIYYSJRK-NSLJXJERSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 352.17, ALogP 4, HBA 4, HBD 2, PSA 79.54, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)o1)NO
InChIKey: SFUBGQMBVDXPJZ-NSLJXJERSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.17, ALogP 4, HBA 4, HBD 2, PSA 79.54, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(F)cc2)o1)NO
InChIKey: HNJNJIAKOLHXPC-FIFLTTCUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.27, ALogP 2.83, HBA 4, HBD 2, PSA 79.54, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2)o1)NO
InChIKey: DHXIUUKDDYVBSZ-GFULKKFKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 283.28, ALogP 2.69, HBA 4, HBD 2, PSA 79.54, QED 0.38