lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCNc1nc(Nc2cccc(C(N)=O)c2)c2c(=O)[nH]ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JJHQMDWQVKKXJN-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: PubChem BioAssay. Biochemical screen of P. falciparum CDPK4.   (Class of assay: confirmatory) 
Measurement: IC50  967 nM (pChEMBL 6.014999866485596)
Descriptors: MW 353.39, ALogP 0.92, HBA 7, HBD 5, PSA 151.81, QED 0.4
Compound (SMILES): Brc1ccc2nc(-c3ccccc3)cc(NCCCN3CCCCC3)c2c1.O=CO
InChIKey: YFOFKEHIXRUNKL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 424.39, ALogP 5.95, HBA 3, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: NXTNVQJKGHAGAX-BJMVGYQFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 419.75, ALogP 4.46, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccc(Cl)cc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OLOFITVCLVZVFV-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  1540 nM (pChEMBL 5.811999797821045)
Descriptors: MW 477.01, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2C(=O)C1CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: HEGRSAWJFJDHIX-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 420.51, ALogP 1.73, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC3COc4ccccc4O3)c2C)cc1
InChIKey: VBCKDFPXKSWYNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  1140 nM (pChEMBL 5.942999839782715)
Descriptors: MW 450.56, ALogP 4.88, HBA 6, HBD 1, PSA 69.56, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIKey: MOBGLSPZTAMCCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human recombinant PPARgamma LBD expressed in insect cells measured after 24 hrs by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.77, ALogP 5.3, HBA 5, HBD 1, PSA 85.08, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: BSPZFJDYQHDZNR-HTCLRFROSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: BMZYTDRMCBZVNH-FQEVSTJZSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat liver carnitine palmitoyltransferase I
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.62, ALogP 3.2, HBA 3, HBD 2, PSA 81.26, QED 0.27
Compound (SMILES): CCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIKey: IWGIGWVBRRPGPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 4.06, HBA 4, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MOZABQSEDMICAH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.53, ALogP 1.72, HBA 5, HBD 3, PSA 93.36, QED 0.55
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1N1CCCCC1
InChIKey: BGLAMEXMBJAJBI-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using VAFICARKF as substrate by Michaelis-Menten analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 458.46, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human NY4 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide induced-calcium flux by measuring pancreatic polypeptide pEC50 at 30 uM treated at 20 secs post baseline detection followed by addition of pancreatic polypeptide after 140 secs by Fluo2-AM fluorescent dye based-assay (Rvb = 10 +/- 0.04 No_unit)
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)cc1
InChIKey: XSUVKKAGEGBNBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 412.58, ALogP 5.34, HBA 5, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GSNKSLMGWRDHJH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. Discovery of PLD2 inhibitors using the Purified Enzyme Concentration Response Assay.   (Class of assay: confirmatory) 
Measurement: IC50  8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): c1ccc(-c2cc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: UUCHZVXLNVRFIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 4.04, HBA 4, HBD 1, PSA 37.39, QED 0.68
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3ccc(NC(C)=O)cc3)c2C)cc1
InChIKey: BQZANZFRNAZTLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.1, HBA 6, HBD 1, PSA 86.63, QED 0.46
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1
InChIKey: MGZAYXLHYDPOOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  1000 nM (pChEMBL 6)
Descriptors: MW 423.53, ALogP 5.01, HBA 6, HBD 0, PSA 57.53, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC3COc4ccccc4O3)c2C)cc1
InChIKey: VBCKDFPXKSWYNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium.   (Class of assay: confirmatory) 
Measurement: EC50  2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 450.56, ALogP 4.88, HBA 6, HBD 1, PSA 69.56, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIKey: MOBGLSPZTAMCCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of RORgammaT in IL-1B/IL-23/IL-2/IL-6/T-Activator CD3/28 Dynabeads-stimulated human PBMC cells assessed as reduction in Th17 differentiation by measuring reduction in IL-17A level incubated for 4 days post-cell stimulation by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 463.77, ALogP 5.3, HBA 5, HBD 1, PSA 85.08, QED 0.42
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MOZABQSEDMICAH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Inhibitor Confirmatory assay using the Purified Enzyme Concentration Response Method.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.53, ALogP 1.72, HBA 5, HBD 3, PSA 93.36, QED 0.55
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1N1CCCCC1
InChIKey: BGLAMEXMBJAJBI-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: PubChem BioAssay. MLPCN ERAP2 Measured in Biochemical System Using Plate Reader - 7016-02_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.46, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human NY4 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of neuropeptide Y induced-calcium flux by measuring neuropeptide Y pEC50 at 30 uM treated at 20 secs post baseline detection followed by addition of neuropeptide Y after 140 secs by Fluo2-AM fluorescent dye based-assay (Rvb = 8.3 +/- 0.04 No_unit)
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GSNKSLMGWRDHJH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): c1ccc(-c2cc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: UUCHZVXLNVRFIC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.46, ALogP 4.04, HBA 4, HBD 1, PSA 37.39, QED 0.68
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIKey: MOBGLSPZTAMCCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in Escherichia coli BL21(DE3) cell measured after 16 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.77, ALogP 5.3, HBA 5, HBD 1, PSA 85.08, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human NY4 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of peptide YY induced-calcium flux by measuring peptide YY pEC50 at 30 uM treated at 20 secs post baseline detection followed by addition of peptide YY after 140 secs by Fluo2-AM fluorescent dye based-assay (Rvb = 8.6 +/- 0.08 No_unit)
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GSNKSLMGWRDHJH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PubChem BioAssay. PLD2 Cellular Concentration Response Study.   (Class of assay: confirmatory) 
Measurement: IC50  460 nM (pChEMBL 6.336999893188477)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): c1ccc(-c2cc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: UUCHZVXLNVRFIC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: LMPTP Primary Screening Protocol: A listing of materials is provided:    Item, source, catalog no.    LMPTP-A Enzyme Stock Solution (4.22 mg/ml or 206.8 μM), SBMRI Protein Facility,    N/A    OMFP, Sigma, M2629-100 MG    Bis-Tris pH 6.0, Fisher Sci, BP301-100    Triton-X 100, Sigma, T9284    DTT, Sigma, D9779    Mol. Grade Water, Mediatech, Inc., 46-000-CM    1536-well black High base opaque bottom plate, Nexus Biosystems, 00019120Final assay conditions are:    0.625 nM LMPTP-A Enzyme    40 μM OMFP    50 mM Bis-Tris pH 6.0    1 mM DTT    0.01% Triton-X 100    20 μM test compound    3% DMSO (2% from substrate and 1% from compounds)    6 μL reaction volume    50 minutes incubation at room tempAssay Procedure    1. Prepare Reagents as described in section F. Recipe.    2. Using LabCyte Echo, transfer 60 nL from 2 mM test compound source plate into assay plate Col. 5-48 (final concentration of test compounds is 20 μM). 60 nL of DMSO should be transferred to col. 1-4 for positive and negative control wells.    3. Spin plates at 1000 rpm for 1 minute in centrifuge.    4. Using the Beckman Coulter Bioraptr, add 3 μL/well of control buffer to columns 1 and 2.    5. Using the Bioraptr, add 3 μL/well of enzyme solution to col. 3-48.    6. Using the Bioraptr, add 3 μL/well of substrate solution to col. 1-48.    7. Spin plates at 1000 rpm for 1 minute in centrifuge.    8. Incubate plates in the dark at room temperature for 50 minutes.    9. Read plates on PerkinElmer Viewlux using a FI protocol.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.46, ALogP 4.04, HBA 4, HBD 1, PSA 37.39, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cells assessed as potentiation of pancreatic polypeptide-induced arrestin 3 recruitment by measuring pancreatic polypeptide pEC50 at 30 uM after 30 mins by BRET assay (Rvb = 8.3 +/- 0.12 No_unit)
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GSNKSLMGWRDHJH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PubChem BioAssay. PLD1 Inhibitor Confirmatory assay using the Purified Enzyme Concentration Response Method.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cells assessed as potentiation of neuropeptide Y-induced arrestin 3 recruitment by measuring neuropeptide Y pEC50 at 30 uM after 30 mins by BRET assay (Rvb = 5.9 +/- 0.15 No_unit)
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cells assessed as potentiation of peptide YY-induced arrestin 3 recruitment by measuring peptide YY pEC50 at 30 uM after 30 mins by BRET assay (Rvb = 5.8 +/- 0.20 No_unit)
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human C-terminal eYFP-fused human NY4 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide-mediated Ca2+ flux treated at 20 secs post baseline detection followed by addition of pancreatic polypeptide after 140 secs by Fluo2-AM fluorescent dye based-assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human C-terminal eYFP-fused human NY4 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide-mediated Ca2+ flux treated at 20 secs post baseline detection followed by addition of pancreatic polypeptide after 140 secs by Fluo2-AM fluorescent dye based-assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Positive allosteric modulation of human C-terminal eYFP-fused human NY1 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of neuropeptide Y-mediated Ca2+ flux by measuring pancreatic polypeptide EC50 at 30 uM treated at 20 secs post baseline detection followed by addition of neuropeptide Y after 140 secs by Fluo2-AM fluorescent dye-based assay (Rvb = 10.3 +/- 0.1 No_unit)
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Positive allosteric modulation of human C-terminal eYFP-fused human NY2 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of neuropeptide Y-mediated Ca2+ flux by measuring pancreatic polypeptide EC50 at 30 uM treated at 20 secs post baseline detection followed by addition of neuropeptide Y after 140 secs by Fluo2-AM fluorescent dye-based assay (Rvb = 10 +/- 0.1 No_unit)
Measurement: EC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Positive allosteric modulation of human C-terminal eYFP-fused human NY5 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of neuropeptide Y-mediated Ca2+ flux by measuring pancreatic polypeptide EC50 at 30 uM treated at 20 secs post baseline detection followed by addition of neuropeptide Y after 140 secs by Fluo2-AM fluorescent dye-based assay (Rvb = 8.5 +/- 0.1 No_unit)
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human NY4 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide induced-calcium flux by measuring pancreatic polypeptide EC50 at 30 uM treated at 20 secs post baseline detection followed by addition of pancreatic polypeptide after 140 secs by Fluo2-AM fluorescent dye based-assay (Rvb = 0.1 nM)
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human NY4 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of neuropeptide Y induced-calcium flux by measuring neuropeptide Y EC50 at 30 uM treated at 20 secs post baseline detection followed by addition of neuropeptide Y after 140 secs by Fluo2-AM fluorescent dye based-assay (Rvb = 5.2 nM)
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human NY4 receptor expressed in African green monkey COS7 cells co-expressing delta6Galphaqi4-myr assessed as potentiation of peptide YY induced-calcium flux by measuring peptide YY EC50 at 30 uM treated at 20 secs post baseline detection followed by addition of peptide YY after 140 secs by Fluo2-AM fluorescent dye based-assay (Rvb = 2.6 nM)
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cells assessed as potentiation of pancreatic polypeptide-induced arrestin 3 recruitment by measuring pancreatic polypeptide EC50 at 30 uM after 30 mins by BRET assay (Rvb = 5.6 nM)
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cells assessed as potentiation of neuropeptide Y-induced arrestin 3 recruitment by measuring neuropeptide Y EC50 at 30 uM after 30 mins by BRET assay (Rvb = 1380 nM)
Measurement: EC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cells assessed as potentiation of peptide YY-induced arrestin 3 recruitment by measuring peptide YY EC50 at 30 uM after 30 mins by BRET assay (Rvb = 1600 nM)
Measurement: EC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(OC2CCCCC2O)cc1
InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Effect on pancreatic polypeptide-mediated displacement of 125I-pancreatic polypeptide from human C-terminal eYFP-tagged NY4 receptor expressed in HEK293 cell membranes assessed as pancreatic polypeptide pKi at 30 uM after 5 hrs by by scintillation counting (Rvb = 10.2 +/- 0.1 No_unit)
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 248.37, ALogP 3.67, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: HOIIHACBCFLJET-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin)
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1
InChIKey: MRKXXRUHPFFURP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.52, ALogP 4.26, HBA 5, HBD 3, PSA 108.64, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XMQVYNAURODYCQ-SLFBBCNNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 1.44, HBA 8, HBD 4, PSA 161.82, QED 0.35
Compound (SMILES): CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21
InChIKey: SCHKZZSVELPJKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 377.51, ALogP 2.96, HBA 6, HBD 2, PSA 74.57, QED 0.76
Compound (SMILES): Cc1c2[nH]c(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)[nH]c12
InChIKey: ZQWZDAGMSVUJGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.25, ALogP 1.07, HBA 4, HBD 4, PSA 140.32, QED 0.52
Compound (SMILES): C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-LKTVYLICSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1
InChIKey: VDUUABBYYOPFAW-WMMMYUQOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from OTR receptor in human USMC cell membranes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 616.71, ALogP 6.39, HBA 5, HBD 1, PSA 86.1, QED 0.34
Compound (SMILES): Cn1c(=O)ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: FVXNWIVUIWQBNB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.4, ALogP 1.72, HBA 5, HBD 3, PSA 100.43, QED 0.39
Compound (SMILES): CN1C(=O)CC(C)(C)c2cc(C(=O)NCCCCCCC(=O)NO)ccc21
InChIKey: KSXJIIICYHHPTD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 375.47, ALogP 2.52, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc2n1
InChIKey: VVZXDYPDBYYVAY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.4, ALogP 2.43, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCc3cccc(/C=C/C(=O)NO)c3)cc21
InChIKey: ROVKUEFHZPOYAM-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 393.44, ALogP 2.75, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc21
InChIKey: FLMAGDPBVLRRSK-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 393.44, ALogP 2.76, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](/C=C/C(=O)NO)CC3)cc21
InChIKey: RIHKXPFNMAZMOA-KTRQRASZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 399.49, ALogP 2.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@H](CCC(=O)NO)CC3)cc21
InChIKey: VGDKNUOQFCSMED-SHTZXODSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 401.51, ALogP 3.13, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@@H](/C=C/C(=O)NO)CC3)cc21
InChIKey: RIHKXPFNMAZMOA-ONWOKCAKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.49, ALogP 2.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NC[C@H]3CC[C@@H](CCC(=O)NO)CC3)cc21
InChIKey: VGDKNUOQFCSMED-GASCZTMLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 401.51, ALogP 3.13, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccncc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: XFXJPZKDEQAKJU-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 943.54, ALogP 7.43, HBA 12, HBD 2, PSA 141.25, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3cccnc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: YJBUMWXBEUBVLP-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 943.54, ALogP 7.43, HBA 12, HBD 2, PSA 141.25, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3cn[nH]c3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: RRZRJIAHGVJOKI-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 932.51, ALogP 6.76, HBA 12, HBD 3, PSA 157.04, QED 0.09
Compound (SMILES): Cn1ncc(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1-c1ccc(Cl)cc1
InChIKey: XYNRUNSGWAVPCB-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 946.54, ALogP 6.77, HBA 13, HBD 2, PSA 146.18, QED 0.1
Compound (SMILES): CN(C)C(=O)COc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: WKNCTFZEGFHUTO-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1043.65
Compound (SMILES): CN(C)C(=O)COc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1
InChIKey: ONDNDJQWWHYUCX-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1043.65
Compound (SMILES): CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: MKQKNARFMQHEQE-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1029.67
Compound (SMILES): CN(C)CCOc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1
InChIKey: RIYGZTVWQQZXPA-RRHRGVEJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1029.67
Compound (SMILES): COc1ccc(OC)c(CNCC(=O)Nc2cccc(OCc3ccccc3)c2)c1
InChIKey: MKZXDRWRWZZKKA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.48, ALogP 4.01, HBA 5, HBD 2, PSA 68.82, QED 0.53
Compound (SMILES): COC(=O)c1cccc(NC2=CC(=O)C=CC2=O)n1
InChIKey: MKIXJHBBMITGPC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.23, ALogP 0.87, HBA 6, HBD 1, PSA 85.36, QED 0.64
Compound (SMILES): O=C1C=CC(=O)C(Nc2ccccn2)=C1
InChIKey: HLYHJXYTXNPAIU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 200.2, ALogP 1.09, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): COc1ccc(OC)c(Cn2cnc(C(=O)NCc3ccc(-c4ccccc4)cc3)n2)c1
InChIKey: WEFUQPZUBVYOHV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.49, ALogP 3.94, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccnc1
InChIKey: RMJWTHQXDHWUKO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 148.16, ALogP 1.21, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CS(=O)(=O)SCCCN
InChIKey: VNSAROOCJXPTPB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin serotype A light chain
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 169.27, ALogP 0.03, HBA 4, HBD 1, PSA 60.16, QED 0.48
Compound (SMILES): ONCC12CC3CC(CC(C3)C1)C2
InChIKey: YDLXBNKWSSFETC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as reduction in initial rates of BoNT/A LC activity by SNAPtide FRET based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 181.28, ALogP 2.18, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCCN1CCCCC1
InChIKey: CDVVFLSSNUTIPQ-AEHZEFANSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 489.79, ALogP 7.15, HBA 4, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCN1CCOCC1
InChIKey: GUTXOGKEXFVKRK-PETUGJSASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.65, ALogP 4.44, HBA 5, HBD 1, PSA 59, QED 0.43
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCN1CCOCC1
InChIKey: BCZLTPBZTYYAHJ-HZMCFHPPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.68, ALogP 4.83, HBA 5, HBD 1, PSA 59, QED 0.29
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCN1CCOCC1
InChIKey: UFWGYDLSUPDOLS-JCUKEYOKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.7, ALogP 5.22, HBA 5, HBD 1, PSA 59, QED 0.26
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCN1CCOCC1
InChIKey: CSPKTLAJYMQZEM-UEQJIGKFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.73, ALogP 5.61, HBA 5, HBD 1, PSA 59, QED 0.22
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCCN1CCOCC1
InChIKey: FOJCSWWFCQQLBD-WJLKJTLYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.76, ALogP 6, HBA 5, HBD 1, PSA 59, QED 0.19
Compound (SMILES): Cc1nonc1S(N)(=O)=O
InChIKey: SJYVSPQYJBVECF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 163.16, ALogP -0.97, HBA 5, HBD 1, PSA 99.08, QED 0.57
Compound (SMILES): Cc1c(S(N)(=O)=O)no[n+]1[O-]
InChIKey: QFUDMAHTWPGCDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 179.16, ALogP -1.74, HBA 5, HBD 1, PSA 113.13, QED 0.51
Compound (SMILES): Cc1no[n+]([O-])c1S(N)(=O)=O
InChIKey: NYXFKRDRVWEXFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 179.16, ALogP -1.74, HBA 5, HBD 1, PSA 113.13, QED 0.51
Compound (SMILES): NS(=O)(=O)c1nonc1-c1ccccc1
InChIKey: ZBVATTVEKLEURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 225.23, ALogP 0.38, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): COc1nonc1S(N)(=O)=O
InChIKey: KVUCACYAZQBTDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 179.16, ALogP -1.27, HBA 6, HBD 1, PSA 108.31, QED 0.61
Compound (SMILES): CCOc1nonc1S(N)(=O)=O
InChIKey: SYHZYRDSLPOTDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 193.18, ALogP -0.88, HBA 6, HBD 1, PSA 108.31, QED 0.67
Compound (SMILES): CCCCOc1nonc1S(N)(=O)=O
InChIKey: FCGZWZOTHKOVAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 221.24, ALogP -0.1, HBA 6, HBD 1, PSA 108.31, QED 0.7
Compound (SMILES): CC(C)COc1nonc1S(N)(=O)=O
InChIKey: GLNUFSBRORPWIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 221.24, ALogP -0.25, HBA 6, HBD 1, PSA 108.31, QED 0.75
Compound (SMILES): NS(=O)(=O)c1nonc1OCc1ccccc1
InChIKey: HBSBLAQABJHSOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 255.25, ALogP 0.3, HBA 6, HBD 1, PSA 108.31, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nonc1Oc1ccccc1
InChIKey: CNCPNXZBKJJINQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 241.23, ALogP 0.51, HBA 6, HBD 1, PSA 108.31, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2-c2ccccc2)cc1
InChIKey: OTJYOPHLHVBKRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2no[n+]([O-])c2-c2ccccc2)cc1
InChIKey: ULRHXPKIQAANGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 317.33, ALogP 1.29, HBA 5, HBD 1, PSA 113.13, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)no[n+]2[O-])cc1
InChIKey: OESGKJAMAHOQIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 317.33, ALogP 1.29, HBA 5, HBD 1, PSA 113.13, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nonc2[N+](=O)[O-])cc1
InChIKey: SSUBLXLGINXLPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 270.23, ALogP 0.29, HBA 7, HBD 1, PSA 142.22, QED 0.62