lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2A receptor (unknown origin)
Measurement: Ki = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate measured after 2 hrs in presence of [3H]inositol by scintillation counter method
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Inhibition of human Protein kinase A beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of human MLK7
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 6499.9 nM (pChEMBL 5.190000057220459)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 phosphorylation in human SY5Y cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human Cyclin-dependent kinase 4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDK-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-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 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)[C@H](CCCNC(=O)Nc2ccccc2Cl)C(=O)NO)cc1
InChIKey: LIYZZUMGVCYMMI-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 484.96, ALogP 2.45, HBA 6, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(C4=NOC(C(=O)O)C4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: XWAWRLLRDPZTQI-OQIGUVFWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using ELISA-based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 772.99, ALogP 10.7, HBA 6, HBD 4, PSA 153.97, QED 0.04
Compound (SMILES): O=C(/C=C/c1ccc(-c2nc(-c3ccc(N4CCCC4)cc3)[nH]c2-c2ccc(C3=NOC(C(=O)O)C3)cc2)cc1)NCCCc1ccccc1
InChIKey: NKTQAYRBHLQOBA-FSJBWODESA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using ELISA-based assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 665.79, ALogP 7.35, HBA 6, HBD 3, PSA 119.91, QED 0.09
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: WATKOIAPIUQRLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]- serotonin.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 265.27, ALogP 2.42, HBA 3, HBD 1, PSA 63.24, QED 0.73
Compound (SMILES): CC(C)=CCCC(C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: CRZHANPLXOIADK-YNWRIEOZSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from rat liver
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.79, ALogP 9.6, HBA 2, HBD 0, PSA 12.53, QED 0.13
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCSC(C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: GEVBRBRQHZECDC-VPTOSAMDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from pig liver
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.79, ALogP 9.6, HBA 2, HBD 0, PSA 12.53, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](/C=C\[C@@H](/C=C/[C@@H](N)CS)C(C)C)Cc1ccccc1)C(=O)O
InChIKey: IPRQDTJTDYDPBX-PYDLNCBZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.7, ALogP 3.81, HBA 5, HBD 4, PSA 92.42, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)c2ccccc2-n2cccc2)C(=O)NO)cc1
InChIKey: SFZSTGMKYWNLKB-AREMUKBSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 606.66, ALogP 3.1, HBA 9, HBD 3, PSA 148.43, QED 0.16
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: FTEFEBULCAAQCL-YHARCJFQSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using cell-selectin protein assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 527.71, ALogP 7.84, HBA 3, HBD 2, PSA 86.29, QED 0.15
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(O)c12
InChIKey: SPCIYGNTAMCTRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2A receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CN(CCCCCCOC1CCN(C(=O)c2ccc(F)cc2)CC1)C1CC1
InChIKey: WJFVTGWPUVSMHU-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 376.52, ALogP 4.1, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(CN3CCCCC3)cc2)CC1
InChIKey: AMKFOVYTEUFMCU-HCGLCNNCSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.02, ALogP 6.48, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(C)nn(C)c2c1
InChIKey: PRCHKVZWEFWXHR-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 315.46, ALogP 3.94, HBA 4, HBD 0, PSA 30.29, QED 0.49
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: UCIDPJLYUKNYFZ-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): COC(=O)c1cc(C(=CCCN)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: XJDCYNAXCKUTFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 468.33, ALogP 4.36, HBA 7, HBD 1, PSA 97.08, QED 0.58
Compound (SMILES): COc1c(Cl)cc(C(=CCC(=O)O)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O
InChIKey: VGNRTECDWNOIMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.25, ALogP 4.31, HBA 5, HBD 3, PSA 130.36, QED 0.54
Compound (SMILES): c1ccc(Oc2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1
InChIKey: HWTRVTWTEQIXOY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 300.36, ALogP 4.95, HBA 2, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: QXVTTYRBOJXPRC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.39, ALogP 4.95, HBA 3, HBD 1, PSA 47.14, QED 0.56
Compound (SMILES): N#Cc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: FCSAXAFSJHHBEE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.37, ALogP 4.82, HBA 3, HBD 1, PSA 61.7, QED 0.59
Compound (SMILES): Fc1ccc(CCN2CCN(CC(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: VFHKZPKYRSMQOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: SFCKDRAVXFLKDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 304.37, ALogP 1.57, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CC(=O)N[C@H](CC(=O)O)C(=O)NO
InChIKey: ULKUIBUUNZMAMV-SCSAIBSYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.16, ALogP -1.53, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: WXZVIKCMWPHJAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 291.33, ALogP 0.66, HBA 4, HBD 2, PSA 102.15, QED 0.86
Compound (SMILES): O=C(c1nc(-c2c[nH]c3ccccc23)c[nH]1)c1c[nH]c2cc(O)ccc12
InChIKey: TVPNFKRGOFJQOO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster alpha-1b adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 342.36, ALogP 3.98, HBA 3, HBD 4, PSA 97.56, QED 0.37
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NO
InChIKey: UJJHPFLWSVFLBE-RXMQYKEDSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of metalloprotease from family M28, Aeromonas proteolytica aminopeptidase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 146.19, ALogP -0.13, HBA 3, HBD 3, PSA 75.35, QED 0.38
Compound (SMILES): N=C(N)NCCCOc1ccc2c(c1)C(=O)N(CC(=O)O)CC2
InChIKey: BDNRWQDKTWLRRO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 0.02, HBA 4, HBD 4, PSA 128.74, QED 0.32
Compound (SMILES): NCCCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: MRZGPHXJJYRBDK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 320.39, ALogP 1.67, HBA 4, HBD 2, PSA 92.86, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)Nc2ccccc2Cl)C(=O)NO)cc1
InChIKey: OBDFXQWYLITTDN-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 470.94, ALogP 2.1, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)Nc2ccccc2)C(=O)NO)cc1
InChIKey: VPPAXKBRHJVVMG-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 436.49, ALogP 1.45, HBA 6, HBD 5, PSA 145.86, QED 0.22
Compound (SMILES): COC(=O)c1cc(C(=CCCO)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: NNBKUACAFFKJQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.32, ALogP 4.4, HBA 7, HBD 1, PSA 91.29, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: VRLHOPLBQZRORF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 345.36, ALogP 4.85, HBA 4, HBD 1, PSA 81.05, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HDCZIKGDIUQUOY-XSPGTOONSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.63, ALogP 1.64, HBA 7, HBD 4, PSA 104.89, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C(=O)NO)cc1
InChIKey: QBLWHVMKEVMUMG-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 622.63, ALogP 1.52, HBA 11, HBD 3, PSA 203.71, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1
InChIKey: VELIRWMFNGCVBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 291.33, ALogP 0.66, HBA 4, HBD 2, PSA 102.15, QED 0.86
Compound (SMILES): O=C(O)CCC(C(=O)O)C(=O)NO
InChIKey: FSDICXJFWIWOEV-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 191.14, ALogP -0.94, HBA 4, HBD 4, PSA 123.93, QED 0.25
Compound (SMILES): O=C(O)CCC(CCC(=O)NO)C(=O)O
InChIKey: HTZIUDNKEYUDDE-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 219.19, ALogP -0.16, HBA 4, HBD 4, PSA 123.93, QED 0.35
Compound (SMILES): NCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: SUXNEXDEAZJKBC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 278.31, ALogP 0.5, HBA 4, HBD 2, PSA 92.86, QED 0.74
Compound (SMILES): N=C(N)NCc1cccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)c1
InChIKey: CDSLUKCVJUQQKS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.42, ALogP 1.33, HBA 4, HBD 4, PSA 128.74, QED 0.42
Compound (SMILES): Brc1ccc2c(-c3c[nH]c(-c4c[nH]c5cc(Br)ccc45)n3)c[nH]c2c1
InChIKey: BIGUXWQKCPFOAH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 456.14, ALogP 6.23, HBA 1, HBD 3, PSA 60.26, QED 0.29
Compound (SMILES): CN1C[C@H](c2c[nH]c3c(Br)c(Br)cc(O)c23)NC[C@H]1c1c[nH]c2cc(Br)ccc12
InChIKey: AUJKXAIGSXKZBR-SJORKVTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 583.12, ALogP 5.96, HBA 3, HBD 4, PSA 67.08, QED 0.24
Compound (SMILES): CCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(-c4cc(C(=O)O)on4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: SQVCIBUXKIRMJS-CTVDDJEBSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using ELISA-based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 714.86, ALogP 9.91, HBA 6, HBD 4, PSA 158.41, QED 0.05
Compound (SMILES): S=c1[nH]ccn1Cc1cc(Cl)ccc1Cl
InChIKey: MMXZLSMNAGOWIL-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1cccc(Cl)c1
InChIKey: NTACAHYKGSHJIZ-XABBOIKWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 545, ALogP 3.29, HBA 9, HBD 4, PSA 134.42, QED 0.25
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4ccc(OC)c5ccccc45)ncnc32)c1
InChIKey: GVQPSKMFKFQAJB-JVUUKAHWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 570.61, ALogP 2.66, HBA 11, HBD 4, PSA 152.88, QED 0.21
Compound (SMILES): CCC(C)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)N(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: HKPDMGNOFMSZFO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 776.98, ALogP 3.44, HBA 9, HBD 6, PSA 207.74, QED 0.1
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2)c1C
InChIKey: KUIYVKNCDZSGKO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.45, ALogP 3.41, HBA 6, HBD 2, PSA 101.3, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2)c1Cl
InChIKey: WTINQQTUVWDWMI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 397.87, ALogP 3.75, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)NCCc2cccs2)C(=O)NO)cc1
InChIKey: WSRZEXXFVNKSRF-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 470.57, ALogP 1.23, HBA 7, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1C[C@@H](O)CN1C(=O)CCCc1ccccc1
InChIKey: DBBCFZVPXKTOEJ-KSSJMHQNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 527.67, ALogP 3.36, HBA 4, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: KVTYWLATLSZWKO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 315.38, ALogP 4.53, HBA 3, HBD 2, PSA 63.93, QED 0.54
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4ccccc4C)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: FRBYDUAKYLDUIV-MJPWBCPGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 828.07, ALogP 6.01, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): CCN(CC)Cc1cn(Cc2ccccc2C)c2cc(NC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc3ccccc3)ccc12
InChIKey: PLPKNHNUXBVVII-COCZKOEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 816.06, ALogP 5.87, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccccc4C)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: KUGOMSVZFZIOJB-COCZKOEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 814.05, ALogP 5.62, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): FC1(CCc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: WMPPKOCCVMTGGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.56, ALogP 5.12, HBA 4, HBD 1, PSA 49.74, QED 0.42
Compound (SMILES): O=C(O)CCC(CC(=O)O)C(=O)O
InChIKey: LOGBRYZYTBQBTB-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.15, ALogP 0.03, HBA 3, HBD 3, PSA 111.9, QED 0.54
Compound (SMILES): O=C(O)CCC(=O)NO
InChIKey: AGEUQNZXCIVHPB-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX1 by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 133.1, ALogP -0.64, HBA 3, HBD 3, PSA 86.63, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)c2ccccc2-n2cccc2)C(=O)NO)cc1
InChIKey: MSVYOHJBZPCAPG-RUZDIDTESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.63, ALogP 2.71, HBA 9, HBD 3, PSA 148.43, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)CNc2cnccn2)C(=O)NO)cc1
InChIKey: GPJIEIZMCWYLHR-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 572.6, ALogP 0.9, HBA 11, HBD 4, PSA 181.31, QED 0.17
Compound (SMILES): N=C(N)NCCCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: UALGFYVGWIGRRP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.43, ALogP 1.19, HBA 4, HBD 4, PSA 128.74, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(C)C)C(C)C)C(N)=O
InChIKey: PKBMJVZFJGPSPI-MEIFHOCSSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1033.27
Compound (SMILES): CCS(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: KZVXQEUKNSZRGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.5, ALogP 4.71, HBA 4, HBD 2, PSA 84.08, QED 0.46
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: SFUOJIHGRBIUMD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 457.33, ALogP 4.14, HBA 7, HBD 1, PSA 98.5, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)c1c[nH]c2ccccc12
InChIKey: AYDXNOSBFGCYCO-RUZDIDTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.56, ALogP 3.28, HBA 3, HBD 3, PSA 94.3, QED 0.35
Compound (SMILES): CN1C(=O)Nc2ccc(F)cc2[C@@]12NC(=O)NC2=O
InChIKey: DSSUGKGGKJBYSZ-LLVKDONJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 264.22, ALogP 0.3, HBA 3, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CN1C(=O)Nc2ccccc2[C@@]12NC(=O)NC2=O
InChIKey: WTRHXNHBRZONAP-LLVKDONJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 246.23, ALogP 0.16, HBA 3, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): CN1C(=O)Nc2ccccc2C12NC(=S)NC2=O
InChIKey: UFNRGDNOHDBUBM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.29, ALogP 0.32, HBA 3, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): Oc1cccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc12
InChIKey: MRBKMMZUVLPGTA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.36, ALogP 4.65, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): Fc1ccccc1CCC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GOFZPMIWBMSUFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.55, ALogP 5.26, HBA 4, HBD 1, PSA 49.74, QED 0.4
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cc(O)cc5ccccc45)ncnc32)c1
InChIKey: SILGTCMBPCTNAZ-BYHVZLFPSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 556.58, ALogP 2.35, HBA 11, HBD 5, PSA 163.88, QED 0.19
Compound (SMILES): FC1(Cc2ccccc2C(F)(F)F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: QCGOFEMUVCYZKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 485.53, ALogP 5.75, HBA 4, HBD 1, PSA 49.74, QED 0.34
Compound (SMILES): O=C(O)CCC(CC(=O)NO)C(=O)O
InChIKey: PILHIJIJVLWKNF-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 205.17, ALogP -0.55, HBA 4, HBD 4, PSA 123.93, QED 0.34
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: GFWPWSNIXRDQJC-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Papaya papain using Z-FR-MCA as substrate by spectrofluorimetric method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 556.48, ALogP 4.5, HBA 11, HBD 7, PSA 198.12, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: UWILKVGGEGFYHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 582.28, ALogP 4.44, HBA 3, HBD 2, PSA 89.26, QED 0.42
Compound (SMILES): CCOc1cc2nc(CC(C)C)nc(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: MDOWTIDDKKNVDN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.37, ALogP 6.13, HBA 5, HBD 1, PSA 56.27, QED 0.45