lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccc(F)cc1
InChIKey: LLKYYJXLVHQNLT-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.49, ALogP 5.35, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): COC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccccc1
InChIKey: GSWDHTCUBCDGFJ-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 415.5, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@H](c3ccc(F)cc3)C(C)(C)O)nn2)ccc1-n1cnc(C)c1
InChIKey: QZCNAJYWFLRHQU-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.51, ALogP 4.71, HBA 7, HBD 2, PSA 85.09, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)c(C)c2C)ccc1-n1cnc(C)c1
InChIKey: PTPDKUBOKAKOCS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.52, ALogP 5.58, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)cc2C)ccc1-n1cnc(C)c1
InChIKey: QKDRJHOOWYGFGP-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AXSVCBVCOHXIKI-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: MPDYIKDDGORHNP-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.47, ALogP 4.83, HBA 7, HBD 1, PSA 88.65, QED 0.47
Compound (SMILES): CCc1cc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nnc1N[C@@H](C)c1ccc(F)cc1
InChIKey: XRVYEBMQBZZCDH-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.52, ALogP 5.52, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): COc1cc(-c2cc(C(C)C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: QLZIPZSSIJMSKJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.54, ALogP 6.08, HBA 6, HBD 1, PSA 64.86, QED 0.37
Compound (SMILES): COc1cc(-c2cc(C(F)(F)F)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AIJDRXMUQMQVQX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.46, ALogP 5.98, HBA 6, HBD 1, PSA 64.86, QED 0.35
Compound (SMILES): COc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: WHNCUGUWTNNWNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.42, ALogP 4.04, HBA 6, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(NCc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: IYBVVYDSPJBLTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.43, ALogP 4.4, HBA 6, HBD 1, PSA 64.86, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(NC(C)(C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: ODXPUONRDWLUNA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.49, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DERVTYVPPIHVAE-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.47, ALogP 4.82, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XFTYFMTVGVDSQJ-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: PAINQWCUWYGDLM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)Nc2ccc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2)cc1
InChIKey: BLKFRQPKQRIEIZ-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 4.83, HBA 7, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(C(F)(F)F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DYQVVZSVHYGEEV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.47, ALogP 5.84, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): CC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccc(F)cc1
InChIKey: LLKYYJXLVHQNLT-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.49, ALogP 5.35, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): COC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccccc1
InChIKey: GSWDHTCUBCDGFJ-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@H](c3ccc(F)cc3)C(C)(C)O)nn2)ccc1-n1cnc(C)c1
InChIKey: QZCNAJYWFLRHQU-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.51, ALogP 4.71, HBA 7, HBD 2, PSA 85.09, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)c(C)c2C)ccc1-n1cnc(C)c1
InChIKey: PTPDKUBOKAKOCS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 431.52, ALogP 5.58, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)cc2C)ccc1-n1cnc(C)c1
InChIKey: QKDRJHOOWYGFGP-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AXSVCBVCOHXIKI-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: MPDYIKDDGORHNP-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.47, ALogP 4.83, HBA 7, HBD 1, PSA 88.65, QED 0.47
Compound (SMILES): CCc1cc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nnc1N[C@@H](C)c1ccc(F)cc1
InChIKey: XRVYEBMQBZZCDH-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.52, ALogP 5.52, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): COc1cc(-c2cc(C(C)C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: QLZIPZSSIJMSKJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.54, ALogP 6.08, HBA 6, HBD 1, PSA 64.86, QED 0.37
Compound (SMILES): COc1cc(-c2cc(C(F)(F)F)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AIJDRXMUQMQVQX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.46, ALogP 5.98, HBA 6, HBD 1, PSA 64.86, QED 0.35
Compound (SMILES): COc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: WHNCUGUWTNNWNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.42, ALogP 4.04, HBA 6, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(NCc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: IYBVVYDSPJBLTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.43, ALogP 4.4, HBA 6, HBD 1, PSA 64.86, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(NC(C)(C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: ODXPUONRDWLUNA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.49, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: BXEVGYDNXQMVEH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DERVTYVPPIHVAE-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.47, ALogP 4.82, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XFTYFMTVGVDSQJ-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: PAINQWCUWYGDLM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)Nc2ccc(-c3ccc(-n4cnc(C)c4)c(OC)c3)nn2)cc1
InChIKey: BLKFRQPKQRIEIZ-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 4.83, HBA 7, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(C(F)(F)F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: DYQVVZSVHYGEEV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.47, ALogP 5.84, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): CC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccc(F)cc1
InChIKey: LLKYYJXLVHQNLT-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.49, ALogP 5.35, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): COC[C@H](Nc1ccc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1)c1ccccc1
InChIKey: GSWDHTCUBCDGFJ-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 415.5, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@H](c3ccc(F)cc3)C(C)(C)O)nn2)ccc1-n1cnc(C)c1
InChIKey: QZCNAJYWFLRHQU-XMMPIXPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.51, ALogP 4.71, HBA 7, HBD 2, PSA 85.09, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)c(C)c2C)ccc1-n1cnc(C)c1
InChIKey: PTPDKUBOKAKOCS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.52, ALogP 5.58, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)cc2C)ccc1-n1cnc(C)c1
InChIKey: QKDRJHOOWYGFGP-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AXSVCBVCOHXIKI-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.49, ALogP 5.27, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: MPDYIKDDGORHNP-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.47, ALogP 4.83, HBA 7, HBD 1, PSA 88.65, QED 0.47
Compound (SMILES): CCc1cc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nnc1N[C@@H](C)c1ccc(F)cc1
InChIKey: XRVYEBMQBZZCDH-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.52, ALogP 5.52, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): COc1cc(-c2cc(C(C)C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: QLZIPZSSIJMSKJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.54, ALogP 6.08, HBA 6, HBD 1, PSA 64.86, QED 0.37
Compound (SMILES): COc1cc(-c2cc(C(F)(F)F)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: AIJDRXMUQMQVQX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 40 formation after 16 hrs by ELISA
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.46, ALogP 5.98, HBA 6, HBD 1, PSA 64.86, QED 0.35
Compound (SMILES): CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: QZSRDKWUUVVBAE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 514.55, ALogP 4.09, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: LJJZYTHITLGKFY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.57, ALogP 5.81, HBA 8, HBD 0, PSA 93, QED 0.29
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21
InChIKey: IKBUAFVMVGRIRN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 510.52, ALogP 5.19, HBA 8, HBD 0, PSA 93, QED 0.34
Compound (SMILES): Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1
InChIKey: NODMPMUNDGEIIZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
InChIKey: JBNRHFUPAQZVOZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): CC(=O)N1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: SZBLJWDYHMNXDI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 471.48, ALogP 4.55, HBA 6, HBD 0, PSA 84.04, QED 0.55
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)cc21
InChIKey: LQFGGDAIICQKPL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 507.54, ALogP 3.97, HBA 7, HBD 0, PSA 101.11, QED 0.5
Compound (SMILES): CCOc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: KLFVWQCQUXXLOU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Inhibition of human TAAR1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 4.96, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: HYWCKSHSBGMFFR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: URDDZDCIBYBQCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 after 45 mins
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.39, ALogP 3.52, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: HIPNUROOFUMNSU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 after 45 mins
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: NRYURYQHEDZXCQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 after 28 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.39, ALogP 3.38, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: NXJOSCHYVJGECZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 after 28 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 317.41, ALogP 3.77, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F
InChIKey: KEUJAGGJGBWRFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.39, ALogP 4.05, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): O=C1CCc2c(Br)cccc21
InChIKey: UVVYFYLSZIMKMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 BH10 isolate reverse transcriptase L100I mutant catalytic activity expressed in Escherichia coli BL21(DE3) by UV-vis spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.06, ALogP 2.58, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: JPTNNWGUNYMLDB-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: XGGTZCKQRWXCHW-WMTVXVAQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate by HPLC-MS/MS method
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 616.62, ALogP 6.65, HBA 3, HBD 0, PSA 47.1, QED 0.36
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: LQPUNUIMIHGZEE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 364.4, ALogP 5.38, HBA 3, HBD 0, PSA 62.45, QED 0.63
Compound (SMILES): COc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: UQVOXUZIGHRSOD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 368.42, ALogP 4.62, HBA 4, HBD 0, PSA 62.45, QED 0.68
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: FNSJVQXUTIKAPS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 353.41, ALogP 4.19, HBA 4, HBD 1, PSA 79.24, QED 0.7
Compound (SMILES): CO[C@@]12CC[C@H](NCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YHKUQEWICWSOTO-BSCZKGNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 9.61 nM (pChEMBL 8.020000457763672)
Descriptors: MW 374.44, ALogP 0.87, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: DHHMYWVFMSHEIP-UHFFFAOYSA-L
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity against rat P2X7 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: RZZCVJKQCRSTKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1
InChIKey: XSQDEOJNULNBPG-UNOMPAQXSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 512.97, ALogP 2.92, HBA 8, HBD 1, PSA 107.19, QED 0.49
Compound (SMILES): CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: FVKWMLJXSQTSBS-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 355.45, ALogP 4.66, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: ZAJYDMAAHSFWGH-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 327.4, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cn1
InChIKey: XZTYTIOLZIKUJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta after 15 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.41, ALogP 1.5, HBA 10, HBD 2, PSA 124.2, QED 0.67
Compound (SMILES): CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: SQDJZWNPXIGNRP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 367.47, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Displacement of [3H]Bag-3 from mouse BRS-3
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-RNJMTYCLSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N#CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-JTQLQIEISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2-hour incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1
InChIKey: SZUHDKKQQZPOGX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2cccc(Cl)c21
InChIKey: RGKVPYQYBUAAEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]ABP688 from mGlu5 receptor in rat brain tissue
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.32, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): COc1ccc(C(c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIKey: BTEQZWJLBYEBLQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.4, ALogP 5.36, HBA 1, HBD 1, PSA 25.02, QED 0.54
Compound (SMILES): Cc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N
InChIKey: WIMXURNPWBOQET-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 0.298 nM (pChEMBL 9.529999732971191)
Descriptors: MW 367.47, ALogP 4.44, HBA 4, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): CC(c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: CHKQRCNHKANTSK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.39, ALogP 3.09, HBA 4, HBD 1, PSA 74.89, QED 0.8
Compound (SMILES): CCn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: LSQKEQHYMWDEPS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 339.42, ALogP 3.57, HBA 4, HBD 1, PSA 74.89, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: LGAUBOVPGJHLSD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 0.795 nM (pChEMBL 9.100000381469727)
Descriptors: MW 353.45, ALogP 4.13, HBA 4, HBD 1, PSA 74.89, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N
InChIKey: CUIMAZBZRVOSOP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 383.47, ALogP 4.14, HBA 5, HBD 1, PSA 84.12, QED 0.72
Compound (SMILES): CC(C)n1cc(-c2ccc(C#N)c(F)c2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: JIKFLEZNTIZKCI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 0.214 nM (pChEMBL 9.670000076293945)
Descriptors: MW 371.44, ALogP 4.27, HBA 4, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): CC[C@H](C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: QFRVNOIAPBNRJM-AWEZNQCLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 367.47, ALogP 4.52, HBA 4, HBD 1, PSA 74.89, QED 0.72
Compound (SMILES): CC[C@@H](C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: QFRVNOIAPBNRJM-CQSZACIVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 0.834 nM (pChEMBL 9.079999923706055)
Descriptors: MW 367.47, ALogP 4.52, HBA 4, HBD 1, PSA 74.89, QED 0.72
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5F)ccc4s3)c(F)c2)C1
InChIKey: GVXGVDIXINMAAL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: S1PR1
Measurement: EC50 = 22.76 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.51, ALogP 5.35, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CC1
InChIKey: RZDRIXVHILKLLP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2cccnc2)n1)C1CC1
InChIKey: HIXMVSBRCJHLQW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccncc2)n1)C1CC1
InChIKey: YAPJZGXRIHUBAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1
InChIKey: XUYURJQIMYCWBB-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 inhibition of NECA-induced increase of intracellular cAMP level after 30 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ccncc2)n1)C1CC1
InChIKey: HUPNMGIBODMDOH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ncco2)n1)C1CC1
InChIKey: GEPUTKWSUKGITG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cnco2)n1)C1CC1
InChIKey: QRZYIOBBNKOVAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): O=c1cc(CCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: DFLJUOUAVYDDBB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.27, ALogP 2.55, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: LGLHCXISMKHLIK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by AlphaScreen displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 2, PSA 85.86, QED 0.63