lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Binding affinity to AMPK (unknown origin) assessed as inhibition constant
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-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 = 8055.3 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nnco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ZTJUBPXNBSLSGL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 466.45, ALogP 1.63, HBA 10, HBD 2, PSA 155.87, QED 0.27
Compound (SMILES): Oc1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: JSCNOJMNXGDROK-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 310.14, ALogP 2.93, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): OCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: SIJYBMLNZYHCPV-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 382.25, ALogP 3.22, HBA 7, HBD 3, PSA 96.09, QED 0.54
Compound (SMILES): COc1ccc(Br)cc1[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: FCGZMASXHZATJF-SAQVGAHLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 593.54, ALogP 4.16, HBA 6, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): COc1ccc(Br)cc1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)C(C)C
InChIKey: FMVVULCHYLACOQ-FDJWOJMMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.59, ALogP 4.8, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2(N(C)C(=O)OCC(C)C)CCc3cccc(OC)c3C2)cc1
InChIKey: KKCWWVHNSBBMSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG receptor
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 481.64, ALogP 5.13, HBA 5, HBD 1, PSA 71.11, QED 0.54
Compound (SMILES): CCOCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: HGCZKHBKYSHNCZ-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P10443
Assay: Inhibitory constant against DNA polymerases IIIE from Escherichia coli; (a)
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 382.25, ALogP 3.49, HBA 7, HBD 2, PSA 85.09, QED 0.61
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NKVAOVHVGQNSIX-CVZNUHMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP release in HEK293 cells expressing human melanocortin-4 receptor
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 629.25, ALogP 3.83, HBA 6, HBD 4, PSA 88.74, QED 0.29
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): CCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: IDLVJTHDMSCUEV-ZYVVXELTSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 621.59, ALogP 4.94, HBA 6, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): COc1ccc(Br)cc1[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: CDRQBRTVVRGMIK-UFRMOSHKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 669.64, ALogP 5.39, HBA 6, HBD 3, PSA 121.8, QED 0.19
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cnc3ccccc3c2)CC1
InChIKey: NHZYDUWLLZYUEJ-ZVHXTAQDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human melanocortin 3 receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 625.22, ALogP 4.98, HBA 6, HBD 3, PSA 89.6, QED 0.24
Compound (SMILES): C#CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: WCKOPJZBWUAFCU-ZYVVXELTSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 3625 nM (pChEMBL 5.440000057220459)
Descriptors: MW 617.56, ALogP 4.17, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)C1(O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NQTVJXXFQHKABQ-YJBOKZPZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 5095 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.53, ALogP 1.11, HBA 6, HBD 4, PSA 132.8, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: WSQQNURYWZYILE-AJSBUHFISA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 486.59, ALogP 2.32, HBA 6, HBD 4, PSA 132.8, QED 0.34
Compound (SMILES): CO[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1ccccc1
InChIKey: QAKCFPZTYCECLG-OYDLWJJNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.62, ALogP 2.98, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: UOXUEVOSPBMSDB-FFZOFVMBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 1.61, HBA 6, HBD 4, PSA 132.8, QED 0.36
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)N(C)C2=O
InChIKey: ZFGLUIRRXJEQSV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4713 nM (pChEMBL 5.329999923706055)
Descriptors: MW 226.24, ALogP 1.77, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NFIKFLKFPBETBR-YJBOKZPZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.55, ALogP 1.36, HBA 6, HBD 4, PSA 132.8, QED 0.39
Compound (SMILES): COc1ccc(Br)cc1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)C1CC1
InChIKey: PZGAUVPJLKPEHV-FDJWOJMMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 619.58, ALogP 4.55, HBA 6, HBD 3, PSA 121.8, QED 0.27
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro inhibition of amyloid precursor protein 695 activity in CHO cells expressing human APP
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)C1CCCN1C#N
InChIKey: ITTAWEBSDKYKKK-NBFOIZRFSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H using 50 uM L-Arg-beta-naphthalamide
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 264.37, ALogP 2.83, HBA 4, HBD 0, PSA 53.33, QED 0.58
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: UOXUEVOSPBMSDB-VDGAXYAQSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 3405 nM (pChEMBL 5.46999979019165)
Descriptors: MW 452.57, ALogP 1.61, HBA 6, HBD 4, PSA 132.8, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: QCUIUJLDIUKBOL-YHBFXGCJSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 500.62, ALogP 2.5, HBA 6, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NIPMRQKBSDRVPG-LSYYVWMOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.69, ALogP 3.53, HBA 6, HBD 4, PSA 132.8, QED 0.24
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)C1CCN1C#N
InChIKey: BEMWXCUECCHZDO-AMGKYWFPSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H using 50 uM L-Arg-beta-naphthalamide
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 250.34, ALogP 2.44, HBA 4, HBD 0, PSA 53.33, QED 0.57
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)N[C@H]1CCN(C#N)C1
InChIKey: GLZGNFOBDIGKFZ-JSGCOSHPSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H using 50 uM L-Arg-beta-naphthalamide
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 279.38, ALogP 2.63, HBA 4, HBD 1, PSA 65.36, QED 0.8
Compound (SMILES): CCC(O)(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: NPPMWBNLEVQVOR-PXNSSMCTSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.6, ALogP 2.14, HBA 6, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: MRRFYSGODXBRSE-BBRMVZONSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.49, ALogP 2.44, HBA 6, HBD 4, PSA 132.8, QED 0.3
Compound (SMILES): COc1ccc(OC)c([C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: HWKXAKRQXXUBFD-KSNOWIBYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 546.64, ALogP 2.34, HBA 8, HBD 4, PSA 151.26, QED 0.26
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: JNJBXYHGNTUTTK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 465.58, ALogP 2.22, HBA 8, HBD 0, PSA 100.05, QED 0.5
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: NLCBWQRVYLSINY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 525.64, ALogP 1.99, HBA 10, HBD 0, PSA 126.35, QED 0.43
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: VLQSBTGRKZOYFJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 501.62, ALogP 2.85, HBA 8, HBD 0, PSA 100.05, QED 0.39
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1OC[C@H](N(C)C)C2
InChIKey: KDVINCOUYWJUMK-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 3.24, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: NKBSCZIQSOVWKJ-WDJPJFJCSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 595.51, ALogP 3.09, HBA 7, HBD 4, PSA 142.03, QED 0.26
Compound (SMILES): O=C([O-])c1c(F)c(F)cc(F)c1F.[Na+]
InChIKey: ZESSIGXSSUUGNU-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity against human cytosolic Carbonic anhydrase IV
Measurement: Ki = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 194.08, ALogP 1.94, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: ZTCHMZGWTCOWRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 360.5, ALogP 1.33, HBA 6, HBD 2, PSA 138.78, QED 0.42
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCCCCCCCOS(N)(=O)=O
InChIKey: HZFWMHWDIQYXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 416.61, ALogP 2.89, HBA 6, HBD 2, PSA 138.78, QED 0.31
Compound (SMILES): COc1ccc(C(C)=O)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: MEOSEAYZHVITJF-OUIFVKKZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 558.65, ALogP 2.53, HBA 8, HBD 4, PSA 159.1, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(C)no2)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: STDJONDOUCKJSO-OUIFVKKZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 598.68, ALogP 2.69, HBA 10, HBD 4, PSA 180.95, QED 0.2
Compound (SMILES): CC(COS(N)(=O)=O)COS(N)(=O)=O
InChIKey: IUDLFTSIYDSEAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 248.28, ALogP -1.94, HBA 6, HBD 2, PSA 138.78, QED 0.56
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: HNENYCYVYIYIHV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 344.46, ALogP 5.61, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cc2)cc1
InChIKey: DDZOIYQDBHLKQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.43, ALogP 6.32, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): NS(=O)(=O)OCc1ccc(COS(N)(=O)=O)cc1
InChIKey: YOXOVPXRAUISQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 296.33, ALogP -0.87, HBA 6, HBD 2, PSA 138.78, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1
InChIKey: NRVQBQRMJRRVGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 324.38, ALogP 0.15, HBA 6, HBD 2, PSA 138.78, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3Cl)cc2)cc1
InChIKey: QCRWGKKDPMVPSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.88, ALogP 5.95, HBA 2, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3[N+](=O)[O-])cc2)cc1
InChIKey: JUGCXFPSHBSZOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.43, ALogP 5.21, HBA 4, HBD 1, PSA 85.13, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)cc1
InChIKey: JWPYMHAYISNKIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 330.43, ALogP 5.3, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): COc1ccc(I)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: LPQLYZKOKVZVSN-WDJPJFJCSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 642.51, ALogP 2.94, HBA 7, HBD 4, PSA 142.03, QED 0.23
Compound (SMILES): Cc1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1
InChIKey: CNFRZIMRIPRJCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 282.3, ALogP -0.84, HBA 6, HBD 2, PSA 138.78, QED 0.74
Compound (SMILES): NS(=O)(=O)OCCCCCCOS(N)(=O)=O
InChIKey: AEARVEODHXFSKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 276.34, ALogP -1.01, HBA 6, HBD 2, PSA 138.78, QED 0.52
Compound (SMILES): NS(=O)(=O)Oc1cccc(OS(N)(=O)=O)c1
InChIKey: NORJAZQSJATXMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 268.27, ALogP -1.15, HBA 6, HBD 2, PSA 138.78, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: COLCPJSXGNKCEG-CUNXSJBXSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 582.68, ALogP 3.2, HBA 9, HBD 3, PSA 160.72, QED 0.24
Compound (SMILES): NS(=O)(=O)OCCCCCCCOS(N)(=O)=O
InChIKey: GOJJWDOZNKBUSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 290.36, ALogP -0.62, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): O=C([O-])C(=O)[O-].[Na+].[Na+]
InChIKey: ZNCPFRVNHGOPAG-UHFFFAOYSA-L
Target: Oxaloacetate tautomerase FAHD1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P587
Assay: Inhibition of wild-type recombinant N-terminal His6 and S-tagged full-length human FAHD1 expressed in Escherichia coli using oxaloacetate as substrate by photometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 134
Compound (SMILES): O=C([O-])c1ccccc1.[Na+]
InChIKey: WXMKPNITSTVMEF-UHFFFAOYSA-M
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 144.1
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against membrane bound tumor associated human carbonic anhydrase IX
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: UZOOIPXOYYJULJ-BLIZRMSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc2n1Cc1ccccc1
InChIKey: OGVRFODOCMAXSQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 554.12, ALogP 4.86, HBA 5, HBD 3, PSA 105.12, QED 0.28
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: CTKCIBJHOHRDAM-BLIZRMSTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 463.6, ALogP 5.79, HBA 6, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCNC(=O)CS)cc1
InChIKey: BTMXKFKUNIPMAH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.44, ALogP 1.31, HBA 4, HBD 3, PSA 61.44, QED 0.5
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)o1
InChIKey: FKFVIVTXKDACMG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C#N)cc2)c2cncn2C)ccc1C#N
InChIKey: LNNBTFQWNBDZFR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyl transferase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCCN2CCOCC2)cc1
InChIKey: UQEJARNTNMDACO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 341.43, ALogP 0.77, HBA 5, HBD 2, PSA 101.73, QED 0.71
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: FVOPVLMOSPEWJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 326.42, ALogP -0.09, HBA 5, HBD 2, PSA 95.74, QED 0.79
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN2CCOCC2)s1
InChIKey: CEVFZHVZMHZPRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 307.36, ALogP -1.54, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): CC1CCN(CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1
InChIKey: YPZSGGRHSBFMRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 319.41, ALogP -0.14, HBA 7, HBD 2, PSA 118.28, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCOCC2)cc1
InChIKey: XUMGJDGDGUQHLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 313.38, ALogP -0.01, HBA 5, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: TWKVITUONQBAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.52, ALogP 1.48, HBA 5, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN2CCN(Cc3ccccc3)CC2)s1
InChIKey: HYKBWCOBEOHSMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 396.5, ALogP -0.06, HBA 8, HBD 2, PSA 121.52, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1
InChIKey: BXZSQERBAIEVJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 320.4, ALogP -1.63, HBA 8, HBD 2, PSA 121.52, QED 0.64
Compound (SMILES): COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: KOWMJRJXZMEZLD-HCIHMXRSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 15010 nM (pChEMBL 4.820000171661377)
Descriptors: MW 418.44, ALogP 3.21, HBA 8, HBD 2, PSA 95.84, QED 0.74
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: JXKWIINSAIDBMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 325.43, ALogP 1.39, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: GYMZSAGPGBSTDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 401.53, ALogP 2.62, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): CN1CCN(CCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1
InChIKey: YIITVSJYXKOOBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 334.43, ALogP -1.24, HBA 8, HBD 2, PSA 121.52, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCOCC2)cc1
InChIKey: ZKUIDNFBWWVULC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 299.35, ALogP -0.4, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CC1CCN(CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: WKAFHOCLSQSSNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 339.46, ALogP 1.78, HBA 4, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCN2CCOCC2)cc1
InChIKey: AZYDHFZTNIEVFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expressed in Escherichia coli strain BL21
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 327.41, ALogP 0.38, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C2CCCCC2)s1
InChIKey: KVOPMRICDIBARO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against Cytochrome P450 2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 504.53, ALogP 6.42, HBA 5, HBD 1, PSA 79.73, QED 0.4
Compound (SMILES): Cc1ccc(/C(=N\N=C(\N)S)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: FNELUHSZTXLTQN-XMHGGMMESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2 
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.26, ALogP 4.3, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): N/C(S)=N/N=C(/c1ccc(Cl)c(Cl)c1)C1CC1c1ccccc1
InChIKey: DIOJIFYCWQBZFF-PGMHBOJBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2 
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 364.3, ALogP 4.75, HBA 2, HBD 2, PSA 50.74, QED 0.35