lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Antagonist activity at human NR13 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-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 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-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 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09428
Assay: Displacement of [3H]glibenclamide from COS-1 cells expressing Sulfonylurea receptor 1 (SUR-1)
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09428
Assay: In vitro displacement of [3H]glibenclamide (IC50=0.61) from COS-1 cells expressing Sulfonylurea receptor 1 (SUR-1)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12699.9 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 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 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human NR1H4 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 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human NR1H4 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN3CCOCC3)c2)CCCC1
InChIKey: ONHJZSIHUMTNFF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.69, ALogP 6.4, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN3CCN(C)CC3)c2)CCCC1
InChIKey: MAZSHSLMMRLBNW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.74, ALogP 6.31, HBA 3, HBD 2, PSA 47.61, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)c2cnccn2)cc1
InChIKey: DRJANVWMVFHIHM-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration inhibiting tubulin polymerization
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 385.4, ALogP 2.51, HBA 7, HBD 1, PSA 107.48, QED 0.65
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 4-estradiol as substrate in presence of NADP+ by Michaelis-Menten plot analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S+]([O-])CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: UCALNDAYBFUTCI-AVGQJNJTSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition constant against Escherichia coli cyclopropane fatty acid synthase
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.42, ALogP -2.42, HBA 11, HBD 5, PSA 205.69, QED 0.31
Compound (SMILES): CCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1OC
InChIKey: PVDUMMLIGCVGHS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 561.68, ALogP 7.32, HBA 7, HBD 0, PSA 80.93, QED 0.09
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[C@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-CYEXUTLASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 1 of male guinea pig lung membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1)OC.[Br-]
InChIKey: OJKHZOQRJKIJQA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 761.94, ALogP 11.19, HBA 5, HBD 1, PSA 74.22, QED 0.05
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human 5HT1A receptor expressed in stable CHO cell membranes by radioligand binding assay
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 523.97, ALogP 7.53, HBA 2, HBD 1, PSA 23.47, QED 0.32
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc(F)cc2F)c1
InChIKey: MDZPZVXLCCNWCQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.54, ALogP 5.92, HBA 4, HBD 2, PSA 68.18, QED 0.35
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc(Cl)cc2)c1
InChIKey: LPAXFGMZPKBLRP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455, ALogP 6.29, HBA 4, HBD 2, PSA 68.18, QED 0.33
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3Cl)O2)c(=O)[nH]c1=O
InChIKey: YAEMEOKMROVANM-ZMSDIMECSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.85, ALogP 0.76, HBA 6, HBD 3, PSA 113.42, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO
InChIKey: AXUYKQYDXYCOFL-HNNXBMFYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.42, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCC(=O)NO)cc1
InChIKey: RGWSSTALGUXZMU-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize Histone deacetylase 2 (HD-2) activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.37, ALogP 1.55, HBA 4, HBD 3, PSA 81.67, QED 0.39
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GGXUUXICJLIDEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.92, ALogP 2.67, HBA 4, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(Oc2ccccc2)c1
InChIKey: XEKOCLUFIOKTLU-HXDDMXKHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity was determined against prostanoid EP1 receptor
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.54, ALogP 5.09, HBA 4, HBD 2, PSA 87.07, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: COHPQAOBLGNNRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 386.5, ALogP 2.02, HBA 5, HBD 0, PSA 56.33, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(CC)c1
InChIKey: UOZZWWRBMARDSI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 585.79, ALogP 9.12, HBA 5, HBD 0, PSA 62.47, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1C(=O)OC
InChIKey: RXZNFDBGLJWSBZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 617.74, ALogP 7.88, HBA 8, HBD 0, PSA 98, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(CC)c1
InChIKey: ZPUDUHCPMAVNNC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 601.79, ALogP 8.96, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): N=C(N)CCCC[C@H]1C(=O)N(CCCCCc2ccccc2)[C@H]2Cc3ccccc3[C@H]12
InChIKey: QKUOYYOPSMNOBQ-RMTZWNOUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 417.6, ALogP 5.06, HBA 2, HBD 2, PSA 70.18, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(CN(O)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LEBSYDAQXAPLJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibition of 5-Lipoxygenase (ARBL) in calcium-stimulated rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.83, ALogP 4.04, HBA 5, HBD 1, PSA 71.77, QED 0.54
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1COCCn1cnc(-c2ccccc2)c1C
InChIKey: XNWNIQDTLBPBOF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.58, ALogP 5.7, HBA 4, HBD 2, PSA 68.18, QED 0.38
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: NSGAZWNGXZVAEI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.66, ALogP 5.01, HBA 6, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): N=C(N)c1cccc(OCCNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GBESWEXYGNVXSU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 438.51, ALogP 2.09, HBA 5, HBD 4, PSA 148.36, QED 0.24
Compound (SMILES): N#Cc1ccc(OCC2CCN(Cc3ccccc3Br)CC2)cc1
InChIKey: CVUUPXNDXPTBSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.31, ALogP 4.61, HBA 3, HBD 0, PSA 36.26, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)cc1
InChIKey: NVBVXIKTDHXKFQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 675.87, ALogP 8.9, HBA 8, HBD 0, PSA 90.16, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCc1ccccc1OCC(COP(=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC
InChIKey: KWDIQDYABRBPOT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 659.87, ALogP 9.07, HBA 7, HBD 0, PSA 80.93, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1
InChIKey: JBDZUPNQMUDNHQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 675.87, ALogP 8.9, HBA 8, HBD 0, PSA 90.16, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1
InChIKey: ZUFLEVFMOXKNFW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 647.81, ALogP 8.12, HBA 8, HBD 0, PSA 90.16, QED 0.05
Compound (SMILES): FCCN1CCC(COc2ccc(I)cc2)CC1
InChIKey: OTGUFPDUGJBGGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 363.21, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Ic1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: JXQVMKWSWFFOHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 371.26, ALogP 3.79, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: QBBJSFUFEUXTNU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP production after 15 mins by enzyme immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.48, ALogP 4.93, HBA 5, HBD 1, PSA 51.45, QED 0.68
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: WGGCKIOKOAQRNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 445.9, ALogP 3.79, HBA 5, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): Cc1cc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc(N(C)C)c1
InChIKey: ATPFLJYVAXSNHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 436.93, ALogP 3.98, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): FCCCN1CCC(COc2c(F)c(F)c(F)c(F)c2F)CC1
InChIKey: FVIXQDZGZGEDCU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 341.3, ALogP 3.83, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1-n1cccn1
InChIKey: VTOWCNHGZNRYSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 459.93, ALogP 4.1, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3ccc(-c4cccc(C(=O)N(CC)CC)c4)cc3C[C@@H]21
InChIKey: GNOYEZXDZMTHAR-IUAQSZDVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 582.68, ALogP 5.98, HBA 6, HBD 2, PSA 126.02, QED 0.12
Compound (SMILES): CCCCCn1sc2ccccc2c1=O
InChIKey: UALOUGGZTAKDCT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 221.32, ALogP 3.25, HBA 3, HBD 0, PSA 22, QED 0.73
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccn1
InChIKey: FERJOBBPSYQFLY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 228.28, ALogP 2.45, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1
InChIKey: KDMQSUUXKLZVNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.29, ALogP 3.05, HBA 3, HBD 0, PSA 22, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCCC[S+]([O-])c1c(C)cccc1C
InChIKey: PSONLPHECXMDSJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.72, ALogP 8.67, HBA 1, HBD 0, PSA 23.06, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MEEDEYMULPXHDC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 400.53, ALogP 7.53, HBA 1, HBD 2, PSA 41.13, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1
InChIKey: RVIDXFRKVGEYBJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 601.79, ALogP 9.18, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(CCCCCc4ccccc4)[C@H]2C3)c1
InChIKey: KKVROIJUGNLEGV-YFKWQYMLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 592.83, ALogP 7.21, HBA 3, HBD 2, PSA 90.49, QED 0.11
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(C(=O)OC)[C@H]2C3)c1
InChIKey: UJKVEAALZSDOIJ-CWDLOFLHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.63, ALogP 4.57, HBA 5, HBD 2, PSA 116.79, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(C(=O)OCCCc4ccccc4)[C@H]2C3)c1
InChIKey: SXBVIWSLSYULRK-LLISZCHOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 608.78, ALogP 6.57, HBA 5, HBD 2, PSA 116.79, QED 0.13
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)[C@H]5[C@@H](C[C@]4(C)C3=CCC2[C@]1(C)C(=O)O)OC(=O)[C@@H]5CC(=O)C=C(C)C
InChIKey: FILHRDIXAYLUHH-ZAKUWPRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 540.7, ALogP 5.66, HBA 6, HBD 1, PSA 106.97, QED 0.27
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(CCc3ccccc3)c(O)c21
InChIKey: NGDMVDCVGQRHGU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.38, ALogP 4.02, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): Brc1cccc(OCC2CCN(CC3CC3)CC2)c1
InChIKey: XTOXUNBIAXSPCM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 324.26, ALogP 3.95, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: UNXXGJIJHJKTBL-PUABBTIHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.0352 nM (pChEMBL 10.449999809265137)
Descriptors: MW 3820.37