lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WNOHFJIMKSDPHP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: IFKCLLHUGZYAPV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: RRCCIDQPUXDUMY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.82, ALogP 4.67, HBA 6, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: SHYCQJRIHDQKDV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 501.98, ALogP 4.68, HBA 8, HBD 2, PSA 101.08, QED 0.31
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q91ZY3
Assay: Displacement of [3H]-histamine from guinea pig H4R expressed in HEK293T cells
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WFKZLRQOFSFNJO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.52, ALogP 4.93, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: IXLHWDDKCRTAAT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as phospho-FLT3 level after 4 hrs by ELISA
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 362.82, ALogP 4.54, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: MSQQXQFZLXSONK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.94, ALogP 3.62, HBA 6, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: WZRPREYJPXVHGG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 494.95, ALogP 4.63, HBA 5, HBD 2, PSA 87.2, QED 0.39
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
InChIKey: IGNPXOQRVRXSKJ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: YKIWXNATSYCOKT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using fluorescein-p53 peptide as substrate after 1 hr by TR-FRET enzyme assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 499.96, ALogP 4.12, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]-histamine from rat H4R expressed in HEK293T cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant human PDE8A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant human PDE8A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant human PDE8A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant human PDE8A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant human PDE8A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant human PDE8A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant human PDE8A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: MSQQXQFZLXSONK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.94, ALogP 3.62, HBA 6, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: WZRPREYJPXVHGG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.95, ALogP 4.63, HBA 5, HBD 2, PSA 87.2, QED 0.39
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
InChIKey: IGNPXOQRVRXSKJ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Displacement of [3H]-histamine from mouse H4R expressed in HEK293T cells
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
InChIKey: IGNPXOQRVRXSKJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells by competitive kinetic analysis
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human PDE11A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human PDE11A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human PDE11A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human PDE11A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human PDE11A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human PDE11A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human PDE11A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
InChIKey: IGNPXOQRVRXSKJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by microplate reader analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
InChIKey: IGNPXOQRVRXSKJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Binding affinity to rat histamine H4 receptor
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Binding affinity to mouse histamine H4 receptor
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by microplate reader analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG channel
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: UPULOZXJYZRBDH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 372.39, ALogP 3.47, HBA 6, HBD 3, PSA 153.22, QED 0.15
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cnn(Cc2ccccc2)c1)NO
InChIKey: SWFFEYQQMZPGOH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.42, ALogP 2.72, HBA 5, HBD 3, PSA 96.25, QED 0.35
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cnn(Cc2ccc([N+](=O)[O-])cc2)c1)NO
InChIKey: OXRFZTKVNBHUJF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 389.41, ALogP 2.62, HBA 7, HBD 3, PSA 139.39, QED 0.23
Compound (SMILES): [N-]=[N+]=Nc1ccc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc1
InChIKey: DBHSJTPWMOAAAA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 385.43, ALogP 3.66, HBA 6, HBD 3, PSA 145.01, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc1
InChIKey: RNBIJFLCSVSISV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 459.55, ALogP 4.06, HBA 7, HBD 4, PSA 134.58, QED 0.23
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(Cn3cc(NC(=O)CCCCCCC(=O)NO)cn3)cc2)c1
InChIKey: PNUBCQKQJHDDEQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 559.59, ALogP 5.72, HBA 8, HBD 4, PSA 222.87, QED 0.05
Compound (SMILES): [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
InChIKey: IGNPXOQRVRXSKJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccncc5)cc4)nc32)cc1
InChIKey: MDYKQNGPSKEVEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 383.52, ALogP 6.42, HBA 4, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccnnc5)cc4)nc32)cc1
InChIKey: LYZYXCFOEGJVJH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.51, ALogP 5.81, HBA 5, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): Br.Cc1cc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)nc(C)n1
InChIKey: JJLOONXSXFVAEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): Br.Cc1ncc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: OMJILNLSTSVOCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 2868 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.56, ALogP 6.43, HBA 5, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: JVGJXXNUVVQEIG-MCKXIFHVSA-N
Target: Bile acid receptor/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Mus musculus
UniProt: P28700
Assay: Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cells assessed as induction of transcriptional activity after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.7, ALogP 6.41, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: KASALCUNLBTNAA-LIPCCPSCSA-N
Target: Bile acid receptor/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Mus musculus
UniProt: P28700
Assay: Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cells assessed as induction of transcriptional activity after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.71, ALogP 5.6, HBA 4, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP assessed as increase in amyloid beta-38 secretion after 22 hrs
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-n1cnc(C)c1
InChIKey: CMJQQIIRCOMFNI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 424.96, ALogP 5.94, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1cc(N(Cc2ccccc2)c2nc(C)c(Cc3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: IJCMEVCTKCCZMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.08, ALogP 7.54, HBA 6, HBD 0, PSA 43.18, QED 0.21
Compound (SMILES): COc1cc(Nc2ncc(C(O)c3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: DTFPEQAXIJBRKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.93, ALogP 5.12, HBA 7, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(C(C)(C)c3ccc(Cl)cc3)cs2)ccc1-n1cnc(C)c1
InChIKey: BLBGLDVPNBJPGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.98, ALogP 6.37, HBA 6, HBD 1, PSA 51.97, QED 0.38
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)cc2)n1
InChIKey: WVWJNRQKNPFRGF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.33, ALogP 5.51, HBA 6, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)c(OC)c2)n1
InChIKey: FECLNDAIKILJAX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.35, ALogP 5.52, HBA 7, HBD 1, PSA 61.2, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)cc2)n1
InChIKey: GDEPVUVIBMMPRS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.35, ALogP 5.82, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: IILXHJHOJNRNFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.38, ALogP 5.83, HBA 7, HBD 1, PSA 61.2, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)cn1
InChIKey: IGZIDVMYUOUZCD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.52, ALogP 5.85, HBA 5, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2F)cn1
InChIKey: QYUHVBYDLCRTAW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.51, ALogP 5.99, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: VFSGAZRYSCNFDF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.55, ALogP 5.86, HBA 6, HBD 1, PSA 51.97, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2O)cn1
InChIKey: NMEDFVVNIWNBMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.52, ALogP 5.55, HBA 6, HBD 2, PSA 62.97, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C#N)cn1
InChIKey: JKQKZAGRTPPFMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 411.53, ALogP 5.72, HBA 6, HBD 1, PSA 66.53, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C)cn1
InChIKey: SUEFYOULMNCZTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 400.55, ALogP 6.16, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2Cl)cn1
InChIKey: PFQWGJQJDPLXOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.97, ALogP 6.5, HBA 5, HBD 1, PSA 42.74, QED 0.41
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C(F)(F)F)cn1
InChIKey: GXSBCRAZHCYUOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 454.52, ALogP 6.87, HBA 5, HBD 1, PSA 42.74, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)o1
InChIKey: RDTBCENVWRYVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.53, ALogP 6.33, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nc(C)no1
InChIKey: BNPXUXWEQBYHQY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 3431 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nnc(C)o1
InChIKey: VGHUJEFEILOOKQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnn(C)c1
InChIKey: PYFJTKHXSSJANR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 416.55, ALogP 5.76, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)s1
InChIKey: VDFJAGJWYNXAEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.6, ALogP 6.8, HBA 6, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1sc(C)nc1C
InChIKey: SDURVYPKHDBFKT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.63, ALogP 7.1, HBA 6, HBD 1, PSA 47.04, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1C#N
InChIKey: IEXQJJHEJSWUMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 3358 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.47, ALogP 5.24, HBA 5, HBD 1, PSA 57.94, QED 0.69
Compound (SMILES): Cc1ncc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: SCADVQHRRKSBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.51, ALogP 6.32, HBA 5, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): Cc1nc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: MXADHTDBGAEFOK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.54, ALogP 6.63, HBA 5, HBD 1, PSA 50.95, QED 0.42
Compound (SMILES): Cc1nsc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIKey: ZXQCCIHUTQZQLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.56, ALogP 6.18, HBA 6, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-n5cncn5)cc4)nc32)cc1
InChIKey: QVXKOSZHSRZAMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 5548 nM (pChEMBL 5.260000228881836)
Descriptors: MW 373.49, ALogP 4.94, HBA 6, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-40 secretion after 22 hrs
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1
InChIKey: IHJPRWYCRBWGGD-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Inhibition of human kir6.2/SUR2A ion channel coexpressed in human HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.59, ALogP 5.12, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1.Cl
InChIKey: JVZSQIMZZQMQGM-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Inhibition of human kir6.2/SUR2A ion channel coexpressed in human HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IGVPKUYUKHLLJD-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Inhibition of human kir6.2/SUR2A ion channel coexpressed in human HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 552.69, ALogP 5.79, HBA 5, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): c1ccc(C2CCCc3sc(Nc4ccc(-c5ccncc5)cc4)nc32)cc1
InChIKey: MDYKQNGPSKEVEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-42 secretion after 22 hrs
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 383.52, ALogP 6.42, HBA 4, HBD 1, PSA 37.81, QED 0.44