lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: RIQJIFBZCJKJLX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: HXNBYYPGRZHDKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.52, ALogP 4.42, HBA 7, HBD 2, PSA 92.52, QED 0.46
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCc1ccccc1
InChIKey: JGRKLZOYDCJADH-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.35, ALogP 1.25, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1cccs1
InChIKey: BNNRSCBPHPLKSC-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 0.92, HBA 4, HBD 1, PSA 73.2, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccc(Cl)cc1
InChIKey: UOSJMPWHXCJRPO-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.76, ALogP 1.51, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: RJDRVPZZIUCYOD-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.31, ALogP 3.76, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: HOTVTJAOELXOOP-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.29, ALogP 1.83, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N2CCC[C@H]2C#N)cc1OC1CCCC1
InChIKey: BEJSIQLVRYUNRD-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 2.26, HBA 5, HBD 1, PSA 91.66, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(Cl)cccc1Cl
InChIKey: CEQDXLZRRYUVKY-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.18, ALogP 2.24, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2cccs2)cc1
InChIKey: BJKYXNIAGSVTCP-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 2.66, HBA 4, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(-c2ccccc2)c1
InChIKey: FJWRWAFBWCAAQZ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 2.6, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc2ccccc2c1
InChIKey: INDDLILZWSZTPZ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 2.08, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): COc1cccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C#N)c1
InChIKey: DTKPPUMQPVCMBK-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 0.49, HBA 5, HBD 1, PSA 99.5, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ITQFEESMKGHJPM-QHCPKHFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.55, ALogP 2.3, HBA 5, HBD 1, PSA 79.68, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NCc1ccc(F)cc1
InChIKey: TXILAFXSFBBAJD-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.39, ALogP 0.85, HBA 4, HBD 2, PSA 102.3, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: HNYOSYHIRFAFLV-FQEVSTJZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.48, ALogP 2.58, HBA 4, HBD 2, PSA 102.3, QED 0.64
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: TZAGITFKZZAYTH-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.5, ALogP 0.88, HBA 5, HBD 1, PSA 96.75, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MMSXBRWGWZXQBP-DEOSSOPVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.58, ALogP 2.61, HBA 5, HBD 1, PSA 96.75, QED 0.57
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cn1cc(-c2ccc(F)c(F)c2)nn1
InChIKey: PBCGPJOUIDJSHJ-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.35, ALogP 0.85, HBA 6, HBD 1, PSA 103.91, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cn(CC(=O)NCC(=O)N3CCC[C@H]3C#N)nn2)CC1
InChIKey: KFZZQZJGMJGLDZ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.51, ALogP -0.03, HBA 9, HBD 1, PSA 136.69, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: JELRFPRTNDTTHM-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 331.42, ALogP 1.32, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1ccccc1
InChIKey: IEKVJTRASXFLGU-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.31, ALogP 1.22, HBA 4, HBD 1, PSA 121.96, QED 0.51
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: IPKHAZSRZNIQAI-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.37, ALogP 2.37, HBA 4, HBD 1, PSA 121.96, QED 0.52
Compound (SMILES): N#C[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: IPKHAZSRZNIQAI-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.37, ALogP 2.37, HBA 4, HBD 1, PSA 121.96, QED 0.52
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: JIRNJLZNEMWKIK-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.34, ALogP 2.03, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccccc1
InChIKey: INJITBQMFDNYGO-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.27, ALogP 1.18, HBA 3, HBD 1, PSA 73.2, QED 0.91
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: YJNMDFARAFJSEZ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.33, ALogP 2.33, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): CC1C[C@@H](C#N)N(C(=O)CNC(=O)c2ccccc2)C1
InChIKey: QFUAZYZEIRCQSP-YUZLPWPTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 1.18, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): C=C1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1
InChIKey: XIQKWOFLZYKFMT-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 2.25, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCC1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1
InChIKey: FCBMNMZZMXCXAF-WMCAAGNKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.72, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: QTTLXPRANRJVOU-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.35, ALogP 2.87, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: OTFXIFLLRODAGY-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 1.32, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: XTLCRXIPSGQUNE-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.47, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: RTGBSTJGKOHKPO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.33, ALogP 3.81, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cc2ccccc2s1
InChIKey: ADYPGEBADRLHCY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.33, ALogP 3.22, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: SINJKCDQGBIVLB-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of translocation of human glucocorticoid receptor expressed in HEK293T cells transduced with lentiviral vector expressing H2B-mCherry and GFP-GR assessed as effective dissociation constant measured every 130 sec for 22 mins by fluorescence imaging analysis
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 462.59, ALogP 3.32, HBA 6, HBD 3, PSA 95.58, QED 0.65
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: GDPBRHOXHFXBSK-BVNXUOMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 608.81, ALogP 6, HBA 8, HBD 2, PSA 93.17, QED 0.27
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2o1
InChIKey: TUMWBNHDZBZMKU-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 601.81, ALogP 6.77, HBA 8, HBD 2, PSA 101.38, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
InChIKey: AAFYPWXCJRYVKV-ILTCGSTDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 596.75, ALogP 5.65, HBA 9, HBD 2, PSA 114.27, QED 0.28
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: GOOIASWJYDMUEY-YBWODQSBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 555.74, ALogP 5.51, HBA 7, HBD 2, PSA 88.24, QED 0.4
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: HXOIEXFGROQJTJ-BKRLQIJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 605.8, ALogP 6.67, HBA 7, HBD 2, PSA 88.24, QED 0.25
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2ccc(F)cc2)c1=O
InChIKey: CTOOWHZBGXSIAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 342.41, ALogP 3.49, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: PBHYAPKEUOBQSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1F
InChIKey: JZLFWWQOPQHUPT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 457.48, ALogP 3.79, HBA 7, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): C[C@@H](O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XHORJSJFHVABEA-OAHLLOKOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 502.58, ALogP 5.57, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: PGCWTDKPSMHVRB-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of translocation of human glucocorticoid receptor expressed in HEK293T cells transduced with lentiviral vector expressing H2B-mCherry and GFP-GR assessed as effective dissociation constant measured every 130 sec for 22 mins by fluorescence imaging analysis
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 480.58, ALogP 3.46, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: VZJZIOZPNFVHDL-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 611.83, ALogP 6.73, HBA 8, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1cnc2ccccc2n1
InChIKey: KASJPGYSYMYJSW-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 606.79, ALogP 6.06, HBA 8, HBD 2, PSA 101.13, QED 0.27
Compound (SMILES): Cc1nc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6C6CCCCC6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C
InChIKey: XOVPRYUTQXRIKG-FVCHITHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 595.88, ALogP 6.71, HBA 8, HBD 2, PSA 88.24, QED 0.37
Compound (SMILES): C=CCn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: HFOSVWGMDAANMO-KTZZAVQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine aminotransferase
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 634.85, ALogP 6.65, HBA 8, HBD 2, PSA 93.17, QED 0.17
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4ccccc34)cn2)cc1
InChIKey: GLJRDKAYQYOCDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Br.CNCc1cc2cc(OCc3ccccc3)ccc2n1C
InChIKey: SJSRXMCCRXASHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenylethylamine as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 44060 nM (pChEMBL 4.360000133514404)
Descriptors: MW 280.37, ALogP 3.48, HBA 3, HBD 1, PSA 26.19, QED 0.77
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: NHTIOXWTVFQGNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenylethylamine as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 318.42, ALogP 3.82, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: OBAYJKZODDXLKQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenylethylamine as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 332.45, ALogP 4.21, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): C=C=CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: WQSWCKIXEHSNBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenylethylamine as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 332.45, ALogP 4.53, HBA 3, HBD 0, PSA 17.4, QED 0.59
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: GHGSZJZALQWADH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenylethylamine as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: RDFDFPKQCZKUQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenylethylamine as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 304.39, ALogP 3.81, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: NCBXXDBYXVOGJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydroxy-triptamine) as substrate preincubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.42, ALogP 4.2, HBA 2, HBD 1, PSA 28.26, QED 0.69
Compound (SMILES): C#CCN1CCc2nc3nc(N4CCCC4)c(C#N)cc3c(N)c2C1
InChIKey: MMPJDGQUUIZMGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 332.41, ALogP 1.68, HBA 6, HBD 1, PSA 82.07, QED 0.84
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1
InChIKey: BWAKMLKESHKOHK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.46, ALogP 3.84, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIKey: YUAALFPUEOYPNX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.07, ALogP 3.61, HBA 8, HBD 2, PSA 93.7, QED 0.47
Compound (SMILES): Cc1cccc(C(CC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-JOCHJYFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: CYKPIMPUPKXTNO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 315.46, ALogP 5.07, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YFPOEFGJMGESDL-DEOSSOPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 450.58, ALogP 4.64, HBA 4, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YFPOEFGJMGESDL-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 450.58, ALogP 4.64, HBA 4, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: RZPQNQHLKGKIQH-DEOSSOPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 464.61, ALogP 4.51, HBA 4, HBD 2, PSA 88.4, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: DGXNMDKWOLELKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)c1
InChIKey: GQDGUEQVALMWAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP levels after 20 mins
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O
InChIKey: ILQNYZWFPNGSDX-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.31, ALogP 2.33, HBA 6, HBD 2, PSA 103.73, QED 0.67
Compound (SMILES): Cn1cc(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C(F)(F)F)n1
InChIKey: XXHIHPBUPBDYFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 547.93, ALogP 4.98, HBA 5, HBD 0, PSA 72.27, QED 0.43
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1Cl
InChIKey: BEJUTCSMZZKZRT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 582.38, ALogP 5.63, HBA 5, HBD 0, PSA 72.27, QED 0.37
Compound (SMILES): COc1ccc2c(C(=O)N3CCC(c4cc(F)ccc4F)(S(=O)(=O)c4ccc(Cl)cc4)CC3)c[nH]c2c1
InChIKey: RFQHLVGGQBXKLQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.01, ALogP 5.71, HBA 4, HBD 1, PSA 79.47, QED 0.35
Compound (SMILES): COc1ccc2c(C(=O)N3CCC(c4cc(F)ccc4F)(S(=O)(=O)c4ccc(Cl)cc4)CC3)cn(C)c2c1
InChIKey: MNELRSPKPQGLDW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.03, ALogP 5.72, HBA 5, HBD 0, PSA 68.61, QED 0.31
Compound (SMILES): Cn1ccnc1C(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: FIWNUCOOWSLZFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.94, ALogP 3.96, HBA 5, HBD 0, PSA 72.27, QED 0.57
Compound (SMILES): O=C(c1ncccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XSLNGFKYBKVQSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 544.93, ALogP 5.64, HBA 4, HBD 0, PSA 67.34, QED 0.4
Compound (SMILES): O=C(c1cnccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HYTKOCHTQJLXCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.93, ALogP 5.64, HBA 4, HBD 0, PSA 67.34, QED 0.4
Compound (SMILES): O=C(c1cnc(Cl)cc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: SXUNNVLUWXSVHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 579.37, ALogP 6.29, HBA 4, HBD 0, PSA 67.34, QED 0.27
Compound (SMILES): O=C(c1cnc(Cl)nc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGDBMEAJBIKLAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.36, ALogP 5.69, HBA 5, HBD 0, PSA 80.23, QED 0.29
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HGASIMPVJFGFLL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 543.94, ALogP 6.24, HBA 3, HBD 0, PSA 54.45, QED 0.37
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MPNBJBSYBQDLCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.9, ALogP 5.25, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): O=C(CC(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZCOVZNHFNPQYKG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.87, ALogP 4.86, HBA 3, HBD 0, PSA 54.45, QED 0.59
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CCCCC1
InChIKey: LAZUPQOVSYSLES-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.99, ALogP 6.42, HBA 3, HBD 0, PSA 54.45, QED 0.41
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CCCC1
InChIKey: SFOHMVLFKUFSAF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 535.96, ALogP 6.03, HBA 3, HBD 0, PSA 54.45, QED 0.45
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CCC1
InChIKey: OSNMZQWHTIACIS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.93, ALogP 5.64, HBA 3, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CC1
InChIKey: NDLLLHDYGGVVIV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.91, ALogP 5.25, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): COC(=O)C1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: HRCNMOLPDBROLW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.95, ALogP 3.86, HBA 5, HBD 0, PSA 80.75, QED 0.46
Compound (SMILES): CC1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: FPVPTAAXBAUXGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.94, ALogP 4.71, HBA 3, HBD 0, PSA 54.45, QED 0.67
Compound (SMILES): CC(C)(O)C(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZFNLBMKHJWIJRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.93, ALogP 3.68, HBA 4, HBD 1, PSA 74.68, QED 0.76
Compound (SMILES): CC1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)COC1
InChIKey: RBGXZYMQFHPNCR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 469.94, ALogP 3.95, HBA 4, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-GHTZIAJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)c2cc(N)ccc2N2CCCCC2)n1
InChIKey: MGUQZWLFTQGNGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accumulation after 1 hr by fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 310.4, ALogP 3.21, HBA 4, HBD 2, PSA 71.25, QED 0.85
Compound (SMILES): C=CCN1C(=O)[C@](O)(CC(=O)c2ccco2)c2cc(Cl)ccc21
InChIKey: DCSPFKRJPMATFO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accumulation after 1 hr by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.75, ALogP 2.93, HBA 4, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): Cn1cc(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C(F)(F)F)n1
InChIKey: XXHIHPBUPBDYFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.93, ALogP 4.98, HBA 5, HBD 0, PSA 72.27, QED 0.43
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1Cl
InChIKey: BEJUTCSMZZKZRT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 582.38, ALogP 5.63, HBA 5, HBD 0, PSA 72.27, QED 0.37
Compound (SMILES): COc1ccc2c(C(=O)N3CCC(c4cc(F)ccc4F)(S(=O)(=O)c4ccc(Cl)cc4)CC3)c[nH]c2c1
InChIKey: RFQHLVGGQBXKLQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 545.01, ALogP 5.71, HBA 4, HBD 1, PSA 79.47, QED 0.35
Compound (SMILES): COc1ccc2c(C(=O)N3CCC(c4cc(F)ccc4F)(S(=O)(=O)c4ccc(Cl)cc4)CC3)cn(C)c2c1
InChIKey: MNELRSPKPQGLDW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 559.03, ALogP 5.72, HBA 5, HBD 0, PSA 68.61, QED 0.31
Compound (SMILES): Cn1ccnc1C(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: FIWNUCOOWSLZFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.94, ALogP 3.96, HBA 5, HBD 0, PSA 72.27, QED 0.57
Compound (SMILES): O=C(c1ncccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XSLNGFKYBKVQSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.93, ALogP 5.64, HBA 4, HBD 0, PSA 67.34, QED 0.4