lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7059.9 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)c1cc(/C=C/c2ccc(F)cc2)cc(C(C)C)c1O
InChIKey: JDWCQMPTEWLHCS-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.4, ALogP 5.95, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): Cc1cc(/C=C/c2ccc(F)cc2)cc(C)c1O
InChIKey: HJGJDFXTHQBVNV-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 242.29, ALogP 4.32, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: JMYVXFQHQUNKFF-FIPFOOKPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 673.4, ALogP 5.91, HBA 5, HBD 3, PSA 132.88, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1c2ccccc2CC[C@H]1N1CCCC1
InChIKey: DSSWVGRPTVOTMX-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor mu using [3H]etorphine as a radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.35, ALogP 5.22, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2C[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: NYTWGNMAJGEHGJ-RTBURBONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor mu using [3H]etorphine as a radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.32, ALogP 4.16, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1
InChIKey: QZPVBDWKSMUGSH-CLJLJLNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor mu using [3H]etorphine as a radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 467.44, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CC2)c1C
InChIKey: HHHDZXRFUQVLOF-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 20360 nM (pChEMBL 4.690000057220459)
Descriptors: MW 337.42, ALogP 3.77, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCC2)c1C
InChIKey: SUAHMLFOJLHFHS-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.5, ALogP 4.94, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)C1(NC(=O)c2cccc(OC)c2C)CCCC1
InChIKey: BQOVDQXWEMLGMG-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 367.45, ALogP 3.94, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cc1c(-c2nc3cc(C(F)(F)F)ccc3s2)nc2c(O)n(CC(=O)O)nc(-c3ccccc3)c1-2
InChIKey: NDXKEYHXUXSEBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 97930 nM (pChEMBL 4.010000228881836)
Descriptors: MW 484.46, ALogP 5.44, HBA 7, HBD 2, PSA 101.13, QED 0.35
Compound (SMILES): Cc1onc2c(=O)n(CCCCC(=O)O)nc(-c3ccccc3)c12
InChIKey: UWPRRJQCKBPARW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 28370 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.34, ALogP 2.61, HBA 6, HBD 1, PSA 98.22, QED 0.7
Compound (SMILES): CC(C)(C(=O)c1ccccc1)c1cccnc1
InChIKey: GWWVZTFGCNLAOV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 225.29, ALogP 3.24, HBA 2, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)Oc1ccc(O)cc1C(=O)N2C
InChIKey: DAQWPIAFUKEARE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 255.27, ALogP 3.08, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CCN1C(=O)c2cc(N)ccc2Oc2cc(C)cc(C)c21
InChIKey: KGWRKSLKDXAWRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 282.34, ALogP 3.66, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: NQNLRNPILZXJNF-DHDCSXOGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 357.44, ALogP 2.29, HBA 3, HBD 3, PSA 91.06, QED 0.74
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C)c1CCCN(C)C)C(=O)N2
InChIKey: DTLDITKDSVDTMD-PDGQHHTCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.55, ALogP 2.53, HBA 4, HBD 3, PSA 94.3, QED 0.6
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CC)CCO)c1
InChIKey: IKKJDHXZQIGHMB-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 363.85, ALogP 2.84, HBA 7, HBD 3, PSA 126.01, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CCO)c1
InChIKey: PVTGVRKRAQMZOS-QURGRASLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.83, ALogP 2.45, HBA 7, HBD 3, PSA 126.01, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCOCC2)c1.CS(=O)(=O)O
InChIKey: VWAOFSNUPOZKPN-PGCQSHBKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 361.84, ALogP 2.85, HBA 7, HBD 2, PSA 115.01, QED 0.81
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: RMGCKDRVLUITMO-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 625.92, ALogP 4.26, HBA 6, HBD 3, PSA 145.77, QED 0.32
Compound (SMILES): C[n+]1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c(Cl)c1
InChIKey: NFLKOACGNNGCMZ-FIPFOOKPSA-O
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 689.43, ALogP 4.73, HBA 5, HBD 3, PSA 136.76, QED 0.28
Compound (SMILES): Brc1ccc(C2CC3CCC2N3)cn1
InChIKey: GHTXQOXSFHBVIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1
InChIKey: QCOUBEHUFLAGAM-JWQCQUIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor mu using [3H]etorphine as a radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.41, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): CCCN1C(=S)c2ccccc2Oc2ccccc21
InChIKey: TXMQRYDKMZURCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 269.37, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC(C)N1C(=O)c2ccccc2Oc2ccccc21
InChIKey: ACJZSMFIMMQNTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 253.3, ALogP 3.85, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)Oc1ccc(C#N)cc1C(=O)N2C
InChIKey: PDWANTHUWHWFIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 264.28, ALogP 3.25, HBA 3, HBD 0, PSA 53.33, QED 0.73
Compound (SMILES): Oc1nc2ccccc2n1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: NUKOLZHZJDOBHR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.48, ALogP 4.09, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: LRZXNDQFGPFXQR-QNGOZBTKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.62, ALogP 4.06, HBA 4, HBD 2, PSA 82.27, QED 0.62
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)ccnc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: MFMLIJVXQARVAA-IDISGSTGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 674.39, ALogP 5.3, HBA 6, HBD 3, PSA 145.77, QED 0.26
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3cnccc3Cl)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IWJUFTWRMKICLP-HOFKKMOUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 639.95, ALogP 4.65, HBA 6, HBD 3, PSA 145.77, QED 0.31
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3cccnc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QDGGQCVCHRACBF-HOFKKMOUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 605.5, ALogP 4, HBA 6, HBD 3, PSA 145.77, QED 0.33
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N/N=N\C)c1
InChIKey: BFJDBUGRSFNCKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 305.77, ALogP 2.93, HBA 6, HBD 3, PSA 114.57, QED 0.59
Compound (SMILES): CCCN(CCO)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl
InChIKey: AEVLLPRBICIXHW-WCWDXBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.88, ALogP 3.23, HBA 7, HBD 3, PSA 126.01, QED 0.48
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(CC(=O)O)c(=O)c1NCc1ccc(Cl)cc1
InChIKey: AZIHTOYWKDORFJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 36450 nM (pChEMBL 4.440000057220459)
Descriptors: MW 411.85, ALogP 3.46, HBA 6, HBD 2, PSA 101.29, QED 0.58
Compound (SMILES): CCc1cc(/C=C/c2cccs2)cc(CC)c1O
InChIKey: BYLFZBICRDBZPF-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 258.39, ALogP 4.75, HBA 2, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): Cc1cc(/C=C/c2cccnc2)cc(C)c1O
InChIKey: OXVGPNSHQAHDRW-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 225.29, ALogP 3.57, HBA 2, HBD 1, PSA 33.12, QED 0.85
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCN(C)CC2)c1
InChIKey: MDHPNNRZTCNVCP-WCWDXBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.88, ALogP 2.77, HBA 7, HBD 2, PSA 109.02, QED 0.8
Compound (SMILES): CCCN1C2CCC1C(c1ccc(Cl)nc1)C2
InChIKey: ZDCWDIZRWIADNQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 250.77, ALogP 3.47, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CCN1C2CCC1C(c1ccc(Cl)nc1)C2
InChIKey: JQIIXRVNUHNTBY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: [3H](+/-)-epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 236.75, ALogP 3.08, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): Cc1nn(CC(=O)O)c(=O)c2noc(C)c12
InChIKey: GHWJPYRLTHXIGU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 42010 nM (pChEMBL 4.380000114440918)
Descriptors: MW 223.19, ALogP 0.09, HBA 6, HBD 1, PSA 98.22, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(c1)Oc1ccc(N)cc1C(=O)N2C
InChIKey: KBVKZTXBAARIBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 268.32, ALogP 3.27, HBA 3, HBD 1, PSA 55.56, QED 0.75
Compound (SMILES): CCCN1C(=O)c2cc(N)ccc2Oc2c(C)cc(C)cc21
InChIKey: VXIIPVAPMQWOOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 296.37, ALogP 4.05, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): O=C1CNC(=O)N1CCCCCN1CCC(Cc2ccccc2)CC1
InChIKey: JJYUIMGTPKMSTB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 343.47, ALogP 2.66, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)NCc4ccc(F)cc4)cc32)[nH]c2c1CCCC2
InChIKey: AHWTXJIUIBWLRC-UQQQWYQISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.67, ALogP 4.5, HBA 4, HBD 3, PSA 94.3, QED 0.35
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccccc3)c(CC(=O)O)n2C1
InChIKey: RMHNDOZURGDZGE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine PMNL cell assay.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.44, ALogP 5.03, HBA 2, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)NCCO)cc32)[nH]c2c1CCCC2
InChIKey: NOVUFFYXZSBTLO-HKWRFOASSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.61, ALogP 2.15, HBA 5, HBD 4, PSA 114.53, QED 0.42
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@H](c1ccc(Cl)nc1)C2
InChIKey: HLNPMOXPJPCMLY-VWYCJHECSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 222.72, ALogP 2.69, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Oc1ccc(C2CC3CCC2N3)cn1
InChIKey: DFBQWJREWVWEKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]pibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 190.25, ALogP 1.4, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): Ic1ccc(C2CC3CCC2N3)cn1
InChIKey: HFZMLKBIAFLYRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): Cc1onc2c(=O)n(CC(=O)O)nc(-c3ccccc3[N+](=O)[O-])c12
InChIKey: QKRXBTURZQETBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 330.26, ALogP 1.35, HBA 8, HBD 1, PSA 141.36, QED 0.56
Compound (SMILES): Cc1onc2c(=O)n(CC(=O)O)nc(-c3ccc([N+](=O)[O-])cc3)c12
InChIKey: OYTOMQJMIFESGS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.26, ALogP 1.35, HBA 8, HBD 1, PSA 141.36, QED 0.56
Compound (SMILES): Cc1onc2c(=O)n(CCCC(=O)O)nc(-c3ccc(Cl)cc3)c12
InChIKey: HFGHUNWORIJRQM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 347.76, ALogP 2.88, HBA 6, HBD 1, PSA 98.22, QED 0.76
Compound (SMILES): CC(C(=O)c1ccccc1)c1cccnc1
InChIKey: NFHIPZYAYZPXJE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 211.26, ALogP 3.07, HBA 2, HBD 0, PSA 29.96, QED 0.73
Compound (SMILES): CC(C)(c1cccnc1)C(O)c1cccnc1
InChIKey: DDFNHFXLQJLFSX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 228.29, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.88
Compound (SMILES): CC(C)(C(=O)c1cccnc1)c1cccnc1
InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 226.28, ALogP 2.64, HBA 3, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): Oc1nc2ccccc2n1CCCCN1CCC(Cc2ccccc2)CC1
InChIKey: ABCOHFBPWOQNCA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.51, ALogP 4.48, HBA 4, HBD 1, PSA 41.29, QED 0.63
Compound (SMILES): Oc1nc2ccccc2n1CCCCCN1CCC(Cc2ccccc2)CC1
InChIKey: CPOIZLBLPIADBN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.53, ALogP 4.87, HBA 4, HBD 1, PSA 41.29, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: VTMJLOMESRVYBL-HKWRFOASSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.6, ALogP 3.67, HBA 4, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc32)[nH]c2c1CCCC2
InChIKey: QURZXQWHUTWQRW-HKWRFOASSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 456.61, ALogP 3.13, HBA 4, HBD 2, PSA 85.51, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2cccs2)cc(C)c1O
InChIKey: LZASACMXFSMSKN-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 246.33, ALogP 3.94, HBA 3, HBD 1, PSA 29.46, QED 0.89
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cn1
InChIKey: DCJIJGZSYBOUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): c1cncc(C2CC3CCC2N3)c1
InChIKey: GYACOUGJSVTBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 174.25, ALogP 1.69, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): Cc1onc2c(=O)n(CCC(=O)O)nc(-c3ccc(Cl)cc3)c12
InChIKey: DVNGOELGUHQMGN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 34830 nM (pChEMBL 4.460000038146973)
Descriptors: MW 333.73, ALogP 2.49, HBA 6, HBD 1, PSA 98.22, QED 0.79
Compound (SMILES): COC(c1cccnc1)C(C)(C)c1cccnc1
InChIKey: NIZJKWCUCWIETQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 242.32, ALogP 3.14, HBA 3, HBD 0, PSA 35.01, QED 0.83
Compound (SMILES): CC(C)(Cc1cccnc1)c1cccnc1
InChIKey: PKJNPGGSGKBGGS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 25.78, QED 0.78
Compound (SMILES): CCCOc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: VRIMEWHKJYSGKF-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 282.38, ALogP 4.97, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: PVFGJHYLIHMCQD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 (aldose reductase) of bovine lens
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)[nH]c2c1CCCC2
InChIKey: IEPMVWBLBHHMSU-AQTBWJFISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.56, ALogP 2.53, HBA 4, HBD 3, PSA 108.29, QED 0.61
Compound (SMILES): Cc1cc(/C=C/c2ccccc2OCc2ccccc2)cc(C)c1O
InChIKey: RFVYAOYWQFRMRO-OUKQBFOZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 330.43, ALogP 5.76, HBA 2, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): Cc1onc2c(=O)n(CC(=O)O)nc(-c3cccc([N+](=O)[O-])c3)c12
InChIKey: LALPEWHTIGOTBV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.26, ALogP 1.35, HBA 8, HBD 1, PSA 141.36, QED 0.56
Compound (SMILES): Fc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 from rat membranes
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCCN1C(=O)c2cc(N)ccc2Oc2ccc(C)c(C)c21
InChIKey: MZLWHKPSWKYJAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 296.37, ALogP 4.05, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CCCN1C(=O)c2cc(N)ccc2Oc2cc(C)c(C)cc21
InChIKey: BBWJIFGPEJUGDS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 296.37, ALogP 4.05, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CC(C)(Cc1ccccc1)c1cccnc1
InChIKey: MSUUKPGKCBHOAJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 211.31, ALogP 3.6, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChIKey: UAWXGRJVZSAUSZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level using RP-HPLC method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): O=c1cc(Cc2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: LSIKXKVRDNWDKN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 268.27, ALogP 2.8, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=c1cc(Cc2ccccc2)oc2cc(O)ccc12
InChIKey: BQFDTKDYOCJBGZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase 2 of bovine lens
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 252.27, ALogP 3.09, HBA 3, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): O=C1CNC(=O)N1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: LWKRPIQDBOYLDR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: In vitro inhibition of NMDA responses at NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 1.88, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): COc1ccc(/C=C/c2cc(C(C)C)c(O)c(C(C)C)c2)cc1
InChIKey: BCNQQXHFSCLPDT-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 310.44, ALogP 5.82, HBA 2, HBD 1, PSA 29.46, QED 0.71
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N2CCC(O)CC2)c1
InChIKey: SWOBASFZLRUIMX-WCWDXBQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 375.86, ALogP 2.98, HBA 7, HBD 3, PSA 126.01, QED 0.7
Compound (SMILES): FC(F)(F)c1nc2ccccc2[nH]1
InChIKey: MXFMPTXDHSDMTI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 186.14, ALogP 2.58, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): Cc1onc2c(=O)n(CC(=O)O)nc(-c3ccc(Cl)cc3)c12
InChIKey: OBXKIMUQFXBWLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 319.7, ALogP 2.1, HBA 6, HBD 1, PSA 98.22, QED 0.79
Compound (SMILES): Cc1nn(CCCC(=O)O)c(=O)c2noc(C)c12
InChIKey: KBIUGAWOZQXNTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 65050 nM (pChEMBL 4.190000057220459)
Descriptors: MW 251.24, ALogP 0.87, HBA 6, HBD 1, PSA 98.22, QED 0.87
Compound (SMILES): CC(C)(c1cccnc1)C(Cl)c1ccccc1
InChIKey: DEEQECRKPXLAOA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 245.75, ALogP 4.34, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): CC(C)(c1cccnc1)C(O)c1ccccc1
InChIKey: LCRMYPGRORRMNU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Evaluated for inhibition of bovine adrenal cortical mitochondrial 11 beta-hydroxylase
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 227.31, ALogP 3.09, HBA 2, HBD 1, PSA 33.12, QED 0.87
Compound (SMILES): CCCN1C(=O)c2ccccc2Oc2nc(Cl)ccc21
InChIKey: IKARPARVOYZNHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 288.73, ALogP 3.9, HBA 3, HBD 0, PSA 42.43, QED 0.79