lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)O
InChIKey: REHCAGGNZNJENJ-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.56, ALogP 2.66, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: WRAGBOCAZCEZIG-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.6, ALogP 3.42, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: QXXVYYCOLDXKKA-PNIUZAESSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.7, ALogP 4.58, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1F)C(C)C
InChIKey: DYIKNOIBKPSOFC-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.58, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIKey: KCUIKGJJXJVGBL-PCCBWWKXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.56, ALogP 2.82, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: BJMNUVVFPQVFTR-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.67, ALogP 4.67, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-MDNUFGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: WWACLJMMCUOJJQ-QXTIUPHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.66, ALogP 4.46, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CC1)C(C)C
InChIKey: RYVUQTWYUUFQLL-RJGXRXQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.63, ALogP 3.24, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(=O)c1ccccc1)C(C)C
InChIKey: YULIVJQGXZSERE-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.57, ALogP 2.39, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XLUKXKIYQQMPJU-JCYRPKCISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.64, ALogP 3.95, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JEPOEPAUWSAKQH-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: BYMXTSNEMIVBJD-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: JHYIMLOEEPKELO-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C
InChIKey: HDQPLPMETHVQRE-RBBYZGPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.6, ALogP 3.22, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: JETWJZFQCFXJCC-NLJOTIRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.67, ALogP 4.65, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: NQSCOFZZUOYTNT-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.69, ALogP 4.39, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: MGNVKEDNEHUAAL-OHSXHVKISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 494.63, ALogP 3.34, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: LKCMEPVSKAGIMN-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.57, ALogP 3.44, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: SMULLMIPSOYMDE-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.68, ALogP 4.53, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: TZMDKHIHZYZUIC-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.63, ALogP 3.33, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XHRLUUGNVDAOHE-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.62, ALogP 3.14, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)C(C)C
InChIKey: SKJAOGSAOGTJSM-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.65, ALogP 3.99, HBA 4, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: VYOYUMHNYHPBOT-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.65, ALogP 4.14, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: UMSGCLZSVJGZBB-ONTIZHBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.6, ALogP 3.36, HBA 4, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)O
InChIKey: REHCAGGNZNJENJ-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.56, ALogP 2.66, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: WRAGBOCAZCEZIG-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.6, ALogP 3.42, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: QXXVYYCOLDXKKA-PNIUZAESSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.7, ALogP 4.58, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1F)C(C)C
InChIKey: DYIKNOIBKPSOFC-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.58, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIKey: KCUIKGJJXJVGBL-PCCBWWKXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.56, ALogP 2.82, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: BJMNUVVFPQVFTR-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.67, ALogP 4.67, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-MDNUFGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: WWACLJMMCUOJJQ-QXTIUPHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.66, ALogP 4.46, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CC1)C(C)C
InChIKey: RYVUQTWYUUFQLL-RJGXRXQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.63, ALogP 3.24, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(=O)c1ccccc1)C(C)C
InChIKey: YULIVJQGXZSERE-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.57, ALogP 2.39, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XLUKXKIYQQMPJU-JCYRPKCISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.64, ALogP 3.95, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JEPOEPAUWSAKQH-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: BYMXTSNEMIVBJD-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: JHYIMLOEEPKELO-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 478.61, ALogP 3.28, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): c1ccc2c(N3CCNCC3)cccc2c1
InChIKey: VNICFCQJUVFULD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C1CCC(=O)N1
InChIKey: KZNICNPSHKQLFF-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Binding affinity to Magnetospirillum gryphiswaldense cereblon isoform 4 by measuring baseline corrected normalized fluorescence by MST based assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 99.09, ALogP -0.58, HBA 2, HBD 1, PSA 46.17, QED 0.41
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JVOGASLNIGJLLS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory activity at Angiotensin II type 2 receptor.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 634.68, ALogP 6.23, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): COc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KRVMLPUDAOWOGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1D receptor of bovine caudate using [3H]5-HT as the radioligand
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 228.29, ALogP 2.55, HBA 2, HBD 2, PSA 37.05, QED 0.83
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: DRUGMATRIX: Protein Tyrosine Kinase, EGF Receptor enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 5751 nM (pChEMBL 5.239999771118164)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): c1nc(CC2CCNCC2)c[nH]1
InChIKey: MCNGUYXRBCIGOV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine binding to SK-N-MC cell membranes expressing human histamine H4 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in CHO cells cells assessed as reduction in PGE2 release
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)OC2)cc1
InChIKey: INRQTVDUZFESAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human whole cells Prostaglandin G/H synthase 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.34, ALogP 2.84, HBA 4, HBD 0, PSA 60.44, QED 0.8
Compound (SMILES): C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-GDLCADMTSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human recombinant COX-2 using [1-14C] arachidonic acid as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: QNBCPLWFVGLFHO-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cn1
InChIKey: JZXRLKWWVNUZRB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 199.64, ALogP 0.42, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Ic1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: DCQNAFOCXVCDLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K1 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 342.18, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RSUVYMGADVXGOU-BUHFOSPRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity (Ki) to rat cortical membranes at 5-HT1B binding site by using [125 I] ICYP as a radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 340.49, ALogP 4.38, HBA 3, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: UBHKJRYGKOSQDJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.54, ALogP 3.88, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: OWYXLMBYROZKCG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.58, ALogP 2.35, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1
InChIKey: JGKFWCXVYCDKDU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A/PR/8/34 virus PA endonuclease by cap dependent RNA polymerase assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 192.17, ALogP 0.91, HBA 3, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): N=C(N)SCCc1c[nH]cn1
InChIKey: PEHSVUKQDJULKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro intrinsic activity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 170.24, ALogP 0.58, HBA 3, HBD 3, PSA 78.55, QED 0.46
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIKey: UJVDJAPJQWZRFR-DHIUTWEWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 1.84, HBA 4, HBD 6, PSA 144.9, QED 0.15
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 3901.6 nM (pChEMBL 5.409999847412109)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1
InChIKey: UVQIBKXDOZWHFU-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 368.56, ALogP 7.01, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): COc1cc2nc(N3CCN[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: FACJCZHMOYUSSW-ZDUSSCGKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for the tissue binding affinity using [125I]- HEAT as radioligand to the human aorta Alpha-1B adrenergic receptor subtype.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 388.47, ALogP 0.92, HBA 8, HBD 3, PSA 114.63, QED 0.71
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1
InChIKey: AGRCGQSFFMCBRE-ZEQRLZLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: CGWOIDCAGBKOQL-FQEVSTJZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was tested for the tissue binding affinity using [3H]- Prazosin as radioligand to the human prostate Alpha-1A adrenergic receptor subtype
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 522.61, ALogP 2.97, HBA 9, HBD 2, PSA 132.14, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): NCCc1ccccc1
InChIKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 121.18, ALogP 1.19, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against adrenoceptor alpha 1b expressed in LTK cell
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: LDBTVAXGKYIFHO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 260.3, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
InChIKey: PUMGLGGVAIIWCB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutant (C59R/S108N)
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: XSHSZTXMXLVUME-INIZCTEOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was tested for the tissue binding affinity using [3H]- Prazosin as radioligand to the human prostate Alpha-1A adrenergic receptor subtype
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 482.54, ALogP 2.07, HBA 9, HBD 2, PSA 136.05, QED 0.56
Compound (SMILES): COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1
InChIKey: BKRMCDAOAQWNTG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.34, ALogP 4.49, HBA 2, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): C[C@@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of human TAAR1 expressed in Syrian hamster AV12-664 cells co-expressing GalphaS protein assessed as accumulation of cAMP after 30 mins using cAMP XS EA/CL as substrate by luminescence method in presence of RX821002 and alprenolol
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): C[C@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activation of rat TAAR1 expressed in Syrian hamster AV12-664 cells assessed as accumulation of cAMP after 30 mins using cAMP XS EA/CL as substrate by luminescence method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: PHWXUGHIIBDVKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.91, ALogP 3.96, HBA 8, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
InChIKey: XFILPEOLDIKJHX-QYZOEREBSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.65, ALogP 3.1, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of MMP16 (unknown origin) catalytic domain using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): NCCCCNCCCN
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 145.25, ALogP -0.34, HBA 3, HBD 3, PSA 64.07, QED 0.43
Compound (SMILES): c1ccc2c(N3CCNCC3)cccc2c1
InChIKey: VNICFCQJUVFULD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1B receptor using [3H]5-CT as radioligand
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C1CCC(=O)N1
InChIKey: KZNICNPSHKQLFF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant by FRET assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 99.09, ALogP -0.58, HBA 2, HBD 1, PSA 46.17, QED 0.41
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of opioid receptor mu
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KRVMLPUDAOWOGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor expressed in HEK cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 228.29, ALogP 2.55, HBA 2, HBD 2, PSA 37.05, QED 0.83
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2)
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): c1nc(CC2CCNCC2)c[nH]1
InChIKey: MCNGUYXRBCIGOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: QNBCPLWFVGLFHO-CYBMUJFWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cn1
InChIKey: JZXRLKWWVNUZRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 199.64, ALogP 0.42, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Ic1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: DCQNAFOCXVCDLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor affinity of compound was determined in rat cortical membranes using the H3 selective agonist ligand, [3H]N-alpha-methylhistamine
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 342.18, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RSUVYMGADVXGOU-BUHFOSPRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Evaluated for the binding affinity to porcine choroid plexus at 5-hydroxytryptamine 2C receptor binding site by using [3H]-MES as a radioligand.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.49, ALogP 4.38, HBA 3, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: UBHKJRYGKOSQDJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.54, ALogP 3.88, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1
InChIKey: JGKFWCXVYCDKDU-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 192.17, ALogP 0.91, HBA 3, HBD 1, PSA 71.44, QED 0.44