lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCc1csc(/C=C/c2ccccc2)n1)NO
InChIKey: HJPIJALRLZVGMS-MDZDMXLPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/human recombinant N-terminal GST-tagged NCOR2 expressed in insect cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 17790 nM (pChEMBL 4.75)
Descriptors: MW 288.37, ALogP 3.14, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)c1ccc2ccccc2c1O
InChIKey: CWOLGMRXHMBSLE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 319.4, ALogP 4.6, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc2ccccc2c1O
InChIKey: MTYJMPCMGOSBIO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 388.29, ALogP 5.9, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc3ccccc3c2O)C(C)C)cc1
InChIKey: SDUPQCRIJRUKSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 349.43, ALogP 4.6, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)c1ccc(CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NIAFKLUKSJLVNF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.42, ALogP 4.29, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CC(C)N(CCC(O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: CLOPHTQFLXAHNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): CCC(CC)(CN(Cc1ccccc1)C(C)C)C(O)c1ccc2ccccc2c1
InChIKey: ZBMZOZSCQLTKLD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 389.58, ALogP 6.59, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 42 production using C100-Flag as substrate incubated for 4 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin)-mediated amyloid beta (1 to 40) production by cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): O=C(CCCc1csc(/C=C/c2ccccc2)n1)NO
InChIKey: HJPIJALRLZVGMS-MDZDMXLPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/human recombinant N-terminal GST-tagged NCOR2 expressed in insect cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 17790 nM (pChEMBL 4.75)
Descriptors: MW 288.37, ALogP 3.14, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)c1ccc2ccccc2c1O
InChIKey: CWOLGMRXHMBSLE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 319.4, ALogP 4.6, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc2ccccc2c1O
InChIKey: MTYJMPCMGOSBIO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 388.29, ALogP 5.9, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc3ccccc3c2O)C(C)C)cc1
InChIKey: SDUPQCRIJRUKSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 349.43, ALogP 4.6, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)c1ccc(CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NIAFKLUKSJLVNF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.42, ALogP 4.29, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CC(C)N(CCC(O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: CLOPHTQFLXAHNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): CCC(CC)(CN(Cc1ccccc1)C(C)C)C(O)c1ccc2ccccc2c1
InChIKey: ZBMZOZSCQLTKLD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 389.58, ALogP 6.59, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 42 production using C100-Flag as substrate incubated for 4 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin)-mediated amyloid beta (1 to 40) production by cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)c1ccc2ccccc2c1O
InChIKey: CWOLGMRXHMBSLE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 319.4, ALogP 4.6, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc2ccccc2c1O
InChIKey: MTYJMPCMGOSBIO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 388.29, ALogP 5.9, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc3ccccc3c2O)C(C)C)cc1
InChIKey: SDUPQCRIJRUKSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 349.43, ALogP 4.6, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)c1ccc(CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NIAFKLUKSJLVNF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.42, ALogP 4.29, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CC(C)N(CCC(O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: CLOPHTQFLXAHNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): CCC(CC)(CN(Cc1ccccc1)C(C)C)C(O)c1ccc2ccccc2c1
InChIKey: ZBMZOZSCQLTKLD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 389.58, ALogP 6.59, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 42 production using C100-Flag as substrate incubated for 4 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin)-mediated amyloid beta (1 to 40) production by cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)c1ccc2ccccc2c1O
InChIKey: CWOLGMRXHMBSLE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 319.4, ALogP 4.6, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc2ccccc2c1O
InChIKey: MTYJMPCMGOSBIO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 388.29, ALogP 5.9, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc3ccccc3c2O)C(C)C)cc1
InChIKey: SDUPQCRIJRUKSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 349.43, ALogP 4.6, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)c1ccc(CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NIAFKLUKSJLVNF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.42, ALogP 4.29, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CC(C)N(CCC(O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: CLOPHTQFLXAHNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): CCC(CC)(CN(Cc1ccccc1)C(C)C)C(O)c1ccc2ccccc2c1
InChIKey: ZBMZOZSCQLTKLD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 389.58, ALogP 6.59, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 42 production using C100-Flag as substrate incubated for 4 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin)-mediated amyloid beta (1 to 40) production by cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)c1ccc2ccccc2c1O
InChIKey: CWOLGMRXHMBSLE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 319.4, ALogP 4.6, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc2ccccc2c1O
InChIKey: MTYJMPCMGOSBIO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 388.29, ALogP 5.9, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc3ccccc3c2O)C(C)C)cc1
InChIKey: SDUPQCRIJRUKSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 349.43, ALogP 4.6, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)c1ccc(CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NIAFKLUKSJLVNF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.42, ALogP 4.29, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CC(C)N(CCC(O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: CLOPHTQFLXAHNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): CCC(CC)(CN(Cc1ccccc1)C(C)C)C(O)c1ccc2ccccc2c1
InChIKey: ZBMZOZSCQLTKLD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 389.58, ALogP 6.59, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 42 production using C100-Flag as substrate incubated for 4 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin)-mediated amyloid beta (1 to 40) production by cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): COCCn1cc(NC(=O)c2csc(-c3nncn3C(C)C)n2)cn1
InChIKey: NWXGFDVFXJMUDD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human His-tagged GSK3B expressed in baculovirus expression system
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 361.43, ALogP 2.08, HBA 9, HBD 1, PSA 99.75, QED 0.69
Compound (SMILES): CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
InChIKey: WYFCZWSWFGJODV-MIANJLSGSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human tissue kallikrein-1 using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 659.08, ALogP 3.21, HBA 9, HBD 2, PSA 153.86, QED 0.29
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-CVEARBPZSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2o1
InChIKey: FSLWZIRTOUAUNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.5, ALogP 3.13, HBA 8, HBD 1, PSA 83.45, QED 0.35
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1
InChIKey: OHSPVJFJVRIKGA-DVUMAKGASA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of full length GST-tagged human PRKD1 expressed in Baculovirus expression system using ATP as substrate incubated for 1 to 2 hrs by transcreener ADP assay based fluorescence correlation spectroscopic analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 406.42, ALogP 2.78, HBA 6, HBD 2, PSA 107.17, QED 0.64
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: BJAFKWYYDZWFMI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to â¿¿10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 509.49, ALogP 4.73, HBA 7, HBD 1, PSA 103.43, QED 0.35
Compound (SMILES): Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: HKTBYUWLRDZAJK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 340.39, ALogP 1.63, HBA 7, HBD 3, PSA 114.93, QED 0.77
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIKey: OTFAIFQJDQCNJT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-labeled BH3 peptide binding to Bcl-xl (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 0.5 hrs by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12
InChIKey: UIVOZBSCHXCGPS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of TRPC6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 691.64, ALogP 8.55, HBA 4, HBD 1, PSA 48.47, QED 0.21
Compound (SMILES): CN(Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1)C1CC1
InChIKey: SQVAWPTVROSMDK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat T cells assessed as reduction in anti-CD3/CD28 antibody-induced T-cell activation by measuring decrease in IL-2 secretion after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 3555 nM (pChEMBL 5.448999881744385)
Descriptors: MW 469.97, ALogP 5.15, HBA 4, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3C(C(=O)NO)[C@@H]4CC[C@H]3O4)cc2)c2ccccc2n1
InChIKey: WQWVTFKKGIYLJY-APCZXGEWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.57, ALogP 2.79, HBA 7, HBD 2, PSA 118.06, QED 0.38
Compound (SMILES): C#Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12
InChIKey: IOGIUPJAOMXLRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1 by kinase-profiling analysis
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 314.33, ALogP 0.73, HBA 6, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: WNZYHVDGZRQQIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 3690 nM (pChEMBL 5.433000087738037)
Descriptors: MW 562.72, ALogP 5.13, HBA 9, HBD 3, PSA 143.02, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DBJGVYJTQHCOAH-KTIGORNTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 15 mins by HTRF method
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1667
Compound (SMILES): CC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PRYVZXFJJBFQRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.42, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C#CCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: OGSJBMHENPCLPK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.3, ALogP 2.6, HBA 3, HBD 1, PSA 54.98, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: VBYRFFCBZNEHAL-CYBMUJFWSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 297.36, ALogP 2.22, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): CCCn1c(Oc2ccc(F)c(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: UUGKUAPXWUSTOD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells assessed as reduction in NECA-induced increase in cAMP level preincubated for 15 mins followed by NECA addition measured after 15 mins by HTRF assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.39, ALogP 4.26, HBA 5, HBD 1, PSA 72.8, QED 0.72
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to beta-catenin E155A mutant (unknown origin) expressed in Escherichia coli BL21 DE3 incubated for 3 hrs by fluorescence polarization assay
Measurement: Kd = 704.2 nM (pChEMBL 6.150000095367432)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: VLBZFDFQVGAJSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 5 to 10 mins followed by substrate/ATP addition measured after 30 to 60 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.5, ALogP 2.77, HBA 11, HBD 1, PSA 125.25, QED 0.38
Compound (SMILES): CC(=O)NCC1Cc2ccccc2N(c2ccccc2)C1
InChIKey: AOXKKYWKHVTVPY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): C[C@@H]1c2nnn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: DUWZDSOVDZWSMF-SNVBAGLBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 422.8, ALogP 3.49, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1
InChIKey: LHTNFHWDTHQECR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Agonist activity at human TLR9 expressed in HEK293 cells assessed as induction of NF-kB activation-mediated SEAP production after 24 hrs by HTS assay
Measurement: EC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 504.5, ALogP 5.62, HBA 8, HBD 0, PSA 123.2, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NYPHFSVDECEUQK-IRLNSCPWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 15 mins by HTRF method
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1695.06
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
InChIKey: AINKQRBPBUTJRM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.84, ALogP 4.75, HBA 5, HBD 2, PSA 71.32, QED 0.54
Compound (SMILES): Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: TTWAYHJJEHLVNR-LBPRGKRZSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of PDE6C (unknown origin) expressed in Baculovirus infected Sf9 insect cells using cGMP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.25, ALogP 3.6, HBA 5, HBD 0, PSA 63.39, QED 0.59
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccccc3)no1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: XOVAXDRXQONSIA-WKYFEGLOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African green monkey COS7 cells after 90 mins
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 486.56, ALogP 6.74, HBA 4, HBD 0, PSA 38.5, QED 0.3
Compound (SMILES): CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21
InChIKey: QODWZTUPLVMSQR-HZPDHXFCSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q91XP5
Assay: Positive allosteric modulation of mouse GlyRalpha3 expressed in HEK293 cells assessed as potentiation of glycine-induced calcium flux by calcium dye-5 based FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 383.43, ALogP 2.21, HBA 5, HBD 0, PSA 83.72, QED 0.68
Compound (SMILES): Cc1noc(-c2cccc(CN3CCN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)CC3)n2)n1
InChIKey: XIBYXZUPGGMCHX-CVXIRMMQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in HEK293 cells assessed as reduction in norepinephrine reuptake
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 552.68, ALogP 3.79, HBA 8, HBD 2, PSA 107.62, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccccc3)CC2)nc2ccsc12
InChIKey: YPYUJSWPJVIHTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 483.64, ALogP 6.49, HBA 7, HBD 2, PSA 82.86, QED 0.31
Compound (SMILES): O=C(O)CC1CCOC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: WQAXDVQHRBGDLA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 474.48, ALogP 4.88, HBA 5, HBD 2, PSA 91.34, QED 0.56
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNC1CCOCC1
InChIKey: QPAGOTNPJABYCP-FITNPZAZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.64, ALogP 3.8, HBA 5, HBD 2, PSA 49.42, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2ccsc12
InChIKey: DKFABCPZJXASIY-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): COCCn1cc(NC(=O)c2csc(-c3nncn3C(C)C)n2)cn1
InChIKey: NWXGFDVFXJMUDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant full length human GST-tagged ITK expressed in baculovirus expression system
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.43, ALogP 2.08, HBA 9, HBD 1, PSA 99.75, QED 0.69
Compound (SMILES): CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
InChIKey: WYFCZWSWFGJODV-MIANJLSGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using pyro-Glu-Pro-Arg-pNA as substrate at 25 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 659.08, ALogP 3.21, HBA 9, HBD 2, PSA 153.86, QED 0.29
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-CVEARBPZSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1
InChIKey: OHSPVJFJVRIKGA-DVUMAKGASA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) using ATP as substrate by transcreener ADP assay based fluorescence correlation spectroscopic analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 406.42, ALogP 2.78, HBA 6, HBD 2, PSA 107.17, QED 0.64
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: BJAFKWYYDZWFMI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to â¿¿10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes.
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 509.49, ALogP 4.73, HBA 7, HBD 1, PSA 103.43, QED 0.35
Compound (SMILES): Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: HKTBYUWLRDZAJK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 340.39, ALogP 1.63, HBA 7, HBD 3, PSA 114.93, QED 0.77
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIKey: OTFAIFQJDQCNJT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16