lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc(-n2ccnc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: IXVQEZZFBBXSMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.25, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1nccn1-c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: LXIVCWUSTWHNJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 382.27, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccncc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: BZUSMKVXJJRSBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 379.27, ALogP 4.86, HBA 3, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-40 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): O=C(O)CCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MVWKPDGUKRJCQU-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.97, ALogP 3.22, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): O=C(NC1CC1)c1ccc(CN([C@@H]2CCC(F)(F)CNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MLWAXXGNCXTWGI-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.98, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: FOIFDZUDYRVAKL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.3, ALogP 4.3, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(NC(C)C)nc4)c3)cc2)ccn1
InChIKey: MSGPKGUDKPCYAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.59, ALogP 6.68, HBA 4, HBD 2, PSA 66.91, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4cnc(N5CCOCC5)nc4)c3)cc2)ccn1
InChIKey: OEQHMPSQPFSNED-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.58, ALogP 5.09, HBA 6, HBD 1, PSA 80.24, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(C)c(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3)cs2)c1
InChIKey: GRQVVLXIWNGMLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.58, ALogP 6.2, HBA 6, HBD 1, PSA 45.98, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(C#N)cc4)c3)cc2)ccn1
InChIKey: BMQWUHSGYNFQJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.51, ALogP 6.34, HBA 3, HBD 1, PSA 65.78, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4cccc(C#N)c4)c3)cc2)ccn1
InChIKey: TXJRQLUWERMPAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.51, ALogP 6.34, HBA 3, HBD 1, PSA 65.78, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccccc4C#N)c3)cc2)ccn1
InChIKey: WOPDMOVBOFAENA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.51, ALogP 6.34, HBA 3, HBD 1, PSA 65.78, QED 0.41
Compound (SMILES): COc1ccc(-c2cccc(C(C)C(=O)Nc3ccc(-c4ccnc(C)c4)cc3)c2)cc1
InChIKey: JFULHNJRFZLGIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.53, ALogP 6.47, HBA 3, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(N(C)C)cc4)c3)cc2)ccn1
InChIKey: ZAFOWNODPZQUNX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.57, ALogP 6.53, HBA 3, HBD 1, PSA 45.23, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(N5CCOCC5)cc4)c3)cc2)ccn1
InChIKey: GMNQLLUODIGEJV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.61, ALogP 6.3, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cccc(-c4ccc(N5CCOCC5)cc4)c3)cc2)ccn1
InChIKey: GMNQLLUODIGEJV-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 477.61, ALogP 6.3, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3cccc(-c4ccc(N5CCOCC5)cc4)c3)cc2)ccn1
InChIKey: GMNQLLUODIGEJV-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.61, ALogP 6.3, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](CC(C)C)c3cccc(-c4ccc(N5CCOCC5)cc4)c3)cc2)ccn1
InChIKey: PEJUJRISYADBIN-MGBGTMOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.69, ALogP 7.33, HBA 4, HBD 1, PSA 54.46, QED 0.26
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccccn4)c3)cc2)ccn1
InChIKey: JBINLNSOWRHYQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 5.86, HBA 3, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4cccnc4)c3)cc2)ccn1
InChIKey: WSNWFQAQZHAUFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.49, ALogP 5.86, HBA 3, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccncc4)c3)cc2)ccn1
InChIKey: ZMESOIFZMQOBNA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.49, ALogP 5.86, HBA 3, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(N5CCOCC5)nc4)c3)cc2)ccn1
InChIKey: WTKPFUCEKAPHDV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.6, ALogP 5.7, HBA 5, HBD 1, PSA 67.35, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(N(C)C)nc4)c3)cc2)ccn1
InChIKey: ZKBNVIWTKTWADM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.56, ALogP 5.93, HBA 4, HBD 1, PSA 58.12, QED 0.41
Compound (SMILES): CNc1ccc(-c2cccc(C(C)C(=O)Nc3ccc(-c4ccnc(C)c4)cc3)c2)cn1
InChIKey: UJLZJKYJBJOEDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 422.53, ALogP 5.9, HBA 4, HBD 2, PSA 66.91, QED 0.41
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: VLBOGWMFDRADQA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 316.4, ALogP 4.55, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2ccnc(C)c2)cc1)c1cccc(C)c1
InChIKey: SMXNSFMMSIFTJF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 344.46, ALogP 5.5, HBA 2, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CCCC(C(=O)Nc1ccc(-c2ccnc(C)c2)cc1)c1cccc(C)c1
InChIKey: QDOQHWPLAMELGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.49, ALogP 5.89, HBA 2, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): CCCCC(C(=O)Nc1ccc(-c2ccnc(C)c2)cc1)c1cccc(C)c1
InChIKey: ALKKVGUCPPVDBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 372.51, ALogP 6.28, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): Cc1cccc(C(CC(C)C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: BMQXLFXKDZKRAB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 372.51, ALogP 6.13, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): Cc1cccc(C(CCCO)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: WZYVRCUXUXNBQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 4.86, HBA 3, HBD 2, PSA 62.22, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3ccccc3)cc2)ccn1
InChIKey: QRVNQJAPKGISNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.4, ALogP 4.8, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(N4CCOCC4)c3)cc2)ccn1
InChIKey: KLHVHKHEBMARRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.51, ALogP 4.64, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(N4CCN(C)CC4)c3)cc2)ccn1
InChIKey: DLEJDGZFPDWZMH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 4.55, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(N4CCN(c5ccccc5)CC4)c3)cc2)ccn1
InChIKey: ZSJPWDHIOXWVGH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.62, ALogP 6.13, HBA 4, HBD 1, PSA 48.47, QED 0.36
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccccc4)c3)cc2)ccn1
InChIKey: IDEJHVIMOROKKO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.5, ALogP 6.47, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): CC(=O)c1ccc(-c2cccc(C(C)C(=O)Nc3ccc(-c4ccnc(C)c4)cc3)c2)cc1
InChIKey: BRLBTLXMIXGRQA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.54, ALogP 6.67, HBA 3, HBD 1, PSA 59.06, QED 0.34
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(C(=O)N(C)C)cc4)c3)cc2)ccn1
InChIKey: MGRLSJPMHBAXAZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.58, ALogP 6.17, HBA 3, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cccc(-c4ccc(C(=O)O)cc4)c3)cc2)ccn1
InChIKey: DMMWVXKAPRHPJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 6.16, HBA 3, HBD 2, PSA 79.29, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)ccn1
InChIKey: RKYQWAAUMMHIQV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 439.36, ALogP 5.67, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)ccn1
InChIKey: UWEFACZYXIJILX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.36, ALogP 5.67, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1cc(-c2cccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)ccn1
InChIKey: RYQOUKAYQAWGBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.37, ALogP 6.28, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(N(C)C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ZCIDEKTYEDYSJM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.4, ALogP 6.3, HBA 2, HBD 0, PSA 33.2, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: YEYUVOQHAXXRSX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.36, ALogP 6.74, HBA 2, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(C(=O)NC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: HDNOTHHBPBIFES-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.4, ALogP 6.59, HBA 2, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)ccn1
InChIKey: VDDYCTONEBMNJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 350.85, ALogP 4.68, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): COc1cc(C(=O)NCCc2ccc(Cl)cc2)ccc1-n1cnc(C)c1
InChIKey: RILZERRVTGGOEB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 369.85, ALogP 3.82, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): COc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CLRDMKCKPDGJDR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 425.53, ALogP 5.14, HBA 4, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)n3)cc2)ccn1
InChIKey: VOZUXMASKSBVTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.39, ALogP 6.23, HBA 3, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: IWKLVNDMNBDAIL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 454.37, ALogP 5.77, HBA 3, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(CC(C)C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: TXQZSXOFAACSKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 494.48, ALogP 7.86, HBA 2, HBD 1, PSA 41.99, QED 0.35
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: UYTUSHCIPWJEBU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.43, ALogP 7.01, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)C(C)c3cc(C#N)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ZNLZIRXYPHVJII-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 409.41, ALogP 5.69, HBA 3, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): Cc1cc(C)cc(C(C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: INBQPEQENJJSJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 344.46, ALogP 5.42, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cc1cccc(C(C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: YRZLFZZRHOSEGI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 330.43, ALogP 5.11, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-c1ccnc(C)c1
InChIKey: XZMUYSPRDBWSMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.43, ALogP 5.9, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): COc1cc(NC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1cnc(C)c1
InChIKey: YRTAZAMKCJZAPT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 457.37, ALogP 5.41, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\CCCN([C@@H](C)c4ccc(F)cc4)C3=O)cc2)ccn1
InChIKey: MTHLZTMGTRYIEF-QUESDIRFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.5, ALogP 5.96, HBA 2, HBD 0, PSA 33.2, QED 0.51
Compound (SMILES): COc1cc(NC(=O)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-c1ccnc(C)c1
InChIKey: IMGLBLLRKSZWAY-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.42, ALogP 6.85, HBA 3, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: VOQGFUMSCUTNRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 412.3, ALogP 4.3, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(C)c(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3)cs2)c1
InChIKey: GRQVVLXIWNGMLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-40 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.58, ALogP 6.2, HBA 6, HBD 1, PSA 45.98, QED 0.39
Compound (SMILES): Cc1cccc(C(CC(C)C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: BMQXLFXKDZKRAB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 372.51, ALogP 6.13, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): Cc1cccc(C(CC(C)C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: BMQXLFXKDZKRAB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.51, ALogP 6.13, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ncccn2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: YDNYPKDLLNMZPJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.26, ALogP 4.25, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cncnc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: NDSORUPSARDZBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.26, ALogP 4.25, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): Cc1cc(-c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)ccn1
InChIKey: KUZUQSLQWYRGST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 393.3, ALogP 5.16, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: YMYLYYGGKKEUPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.4, ALogP 5.9, HBA 3, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): COc1cc(-c2ccnc(C)c2)ccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBKISNMTKAPFLS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 490.43, ALogP 5.9, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): C=Cc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: NIYDALVYCLIMEJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 472.41, ALogP 6.23, HBA 3, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: WAKFEUQVWCWZCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.43, ALogP 6.15, HBA 3, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ITVVFGALQBNWTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 488.45, ALogP 6.54, HBA 3, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)ccn1
InChIKey: LGBXCUAQHIUOHM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.24, ALogP 5.62, HBA 2, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: KNUCAIOJOAOGJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.34, ALogP 6.35, HBA 2, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ZZNSTCGBKYJVKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 438.37, ALogP 6.28, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw coexpressing DLL4 assessed as inhibition of notch processing in human TE671 cells after 3 days by dual-cell luciferase reporter gene assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: XMEWECBJZOPGCV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 369.23, ALogP 4.45, HBA 4, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: OGQIHASBDUUYTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.24, ALogP 5.05, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nnco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: HWRMSAWZMPETAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.22, ALogP 3.84, HBA 5, HBD 1, PSA 85.09, QED 0.75
Compound (SMILES): Cc1noc(-c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)n1
InChIKey: NCOYZGPRWXMZKM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.24, ALogP 4.15, HBA 5, HBD 1, PSA 85.09, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cc[nH]n2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: VTPLTXZKMKTFBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.25, ALogP 4.18, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-n2ccnc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: IXVQEZZFBBXSMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.25, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1nccn1-c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: LXIVCWUSTWHNJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 382.27, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccncc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: BZUSMKVXJJRSBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 379.27, ALogP 4.86, HBA 3, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-40 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): CCN(c1ccc(OC)cc1)c1nc(N)nc2[nH]c3ccccc3c12
InChIKey: NOOJSKFTZMLHMC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 333.4, ALogP 3.86, HBA 5, HBD 2, PSA 80.06, QED 0.59
Compound (SMILES): CCOc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1
InChIKey: QMKGFBTVQQZEJM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 333.4, ALogP 3.86, HBA 5, HBD 2, PSA 80.06, QED 0.59
Compound (SMILES): COc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1
InChIKey: LXPCMMVNRMVBIT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 319.37, ALogP 3.47, HBA 5, HBD 2, PSA 80.06, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SSMWFUMJLPTKNG-NQCNTLBGSA-N
Target: Glutamyl endopeptidase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U8
Assay: Inhibition of Staphylococcus aureus endoproteinase GluC using Ac-Phe-Leu-Glu-ACC as substrate after 30 mins
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 548.57, ALogP 5.58, HBA 7, HBD 3, PSA 140.26, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: RRQXRUXGHNHRCW-YANBTOMASA-N
Target: Glutamyl endopeptidase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U8
Assay: Inhibition of Staphylococcus aureus endoproteinase GluC using Ac-Phe-Leu-Glu-ACC as substrate after 30 mins
Measurement: Ki = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 534.55, ALogP 5.19, HBA 7, HBD 3, PSA 140.26, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: ZSUBPYIGOCDCDV-XPZBDPFPSA-N
Target: Glutamyl endopeptidase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U8
Assay: Inhibition of Staphylococcus aureus endoproteinase GluC using Ac-Phe-Leu-Glu-ACC as substrate after 30 mins
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 695.75, ALogP 6.31, HBA 8, HBD 4, PSA 169.36, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IKLOWADBMSLPRJ-NPGWBMRXSA-N
Target: Glutamyl endopeptidase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U8
Assay: Inhibition of Staphylococcus aureus endoproteinase GluC using Ac-Phe-Leu-Glu-ACC as substrate after 30 mins
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 677.69, ALogP 4.93, HBA 9, HBD 5, PSA 206.66, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OAJHLAOVFHQCHI-ZNEPWEJUSA-N
Target: Glutamyl endopeptidase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U8
Assay: Inhibition of Staphylococcus aureus endoproteinase GluC using Ac-Phe-Leu-Glu-ACC as substrate after 30 mins
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 653.67, ALogP 5.29, HBA 8, HBD 4, PSA 169.36, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: VGDOEYUZTUUPPZ-ZKZAAWJASA-N
Target: Glutamyl endopeptidase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U8
Assay: Inhibition of Staphylococcus aureus endoproteinase GluC using Ac-Phe-Leu-Glu-ACC as substrate after 30 mins
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 635.61, ALogP 3.91, HBA 9, HBD 5, PSA 206.66, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: ZMAXVTAWTZURSH-VVALXEFOSA-N
Target: Glutamyl endopeptidase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U8
Assay: Inhibition of Staphylococcus aureus endoproteinase GluC using Ac-Phe-Leu-Glu-ACC as substrate after 30 mins
Measurement: Ki = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 681.72, ALogP 5.92, HBA 8, HBD 4, PSA 169.36, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GTOXOYZVOQOOBK-OEUPSBDZSA-N
Target: Glutamyl endopeptidase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U8
Assay: Inhibition of Staphylococcus aureus endoproteinase GluC using Ac-Phe-Leu-Glu-ACC as substrate after 30 mins
Measurement: Ki = 9950 nM (pChEMBL 5)
Descriptors: MW 663.66, ALogP 4.54, HBA 9, HBD 5, PSA 206.66, QED 0.15
Compound (SMILES): O=C(O)CCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GLOAKAWSGZPRSQ-UHFFFAOYSA-N
Target: Glutamyl endopeptidase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U8
Assay: Inhibition of Staphylococcus aureus endoproteinase GluC using Ac-Phe-Leu-Glu-ACC as substrate after 30 mins
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 469.43, ALogP 5.45, HBA 6, HBD 2, PSA 111.16, QED 0.36
Compound (SMILES): CC(=O)NC(CCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IYLQGLUEJRYCME-UHFFFAOYSA-N
Target: Glutamyl endopeptidase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U8
Assay: Inhibition of Staphylococcus aureus endoproteinase GluC using Ac-Phe-Leu-Glu-ACC as substrate after 30 mins
Measurement: Ki = 11070 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.33, ALogP 3.66, HBA 5, HBD 2, PSA 101.93, QED 0.65