lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: QJTBIAMBPGGIGI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Luminescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID2599, AID434973, AID434986, AID489001]
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.37, ALogP 3.5, HBA 6, HBD 0, PSA 66.88, QED 0.63
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O
InChIKey: LKPQNZRGGNOPPU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VYFDSJLOCIGIKP-SFTDATJTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of rat liver lysosomal cathepsin B
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 481.54, ALogP 4, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): OC[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: QPYJXFZUIJOGNX-HSUXUTPPSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of phosphorylated form of rat liver glycogen phosphorylase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): C=CCOc1ccc2c(c1)C(=NO)c1cc(OCC=C)ccc1-2
InChIKey: ZHWDTAIBCPAVJB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.35, ALogP 4.02, HBA 4, HBD 1, PSA 51.05, QED 0.42
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1
InChIKey: IRLOMICYHIARJL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.46, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-6 expressed in jurkat J6 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: JZGWDENJLOXKLZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 361.41, ALogP 2.49, HBA 5, HBD 3, PSA 100.03, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: BWLBVHWCNZAPOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): COc1cc(C=O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: YTIZDTKSGSSUMG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.72, ALogP 2.47, HBA 6, HBD 2, PSA 117, QED 0.83
Compound (SMILES): COc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: MJMWZFLAXXUPEE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.87, ALogP 3.64, HBA 6, HBD 2, PSA 103.17, QED 0.79
Compound (SMILES): CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
InChIKey: DFBIRQPKNDILPW-CIVMWXNOSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at human PAR2 expressed in human A549 cells coexpressing TACR1 assessed as inhibition of substance P-induced IL-8 production by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.41, ALogP 1.1, HBA 6, HBD 1, PSA 84.12, QED 0.56
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21
InChIKey: UHNVWCCKBJDIGZ-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.59, ALogP 2.7, HBA 7, HBD 2, PSA 100.33, QED 0.46
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc(F)ccc1F
InChIKey: HEZXZGJJNMPIJM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 557.47, ALogP 5.03, HBA 7, HBD 2, PSA 101.83, QED 0.2
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc21
InChIKey: SJZYZYMKFRJDEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.64, ALogP 4.64, HBA 7, HBD 1, PSA 64.23, QED 0.3
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21
InChIKey: JOFQERPJMGKMMX-QGZVFWFLSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from human MCT1 expressed in INS1 cell membrane
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
InChIKey: VDAVMXLEMHVXOG-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 435.59, ALogP 4.61, HBA 6, HBD 1, PSA 60.05, QED 0.32
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: XRKDGSUSNQVNDT-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 383.58, ALogP 6.15, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: GAQGDWHISKJLGD-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.58, ALogP 5.85, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)C1CCCCC1
InChIKey: XUDBTOFDMYBQSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.43, ALogP 2.02, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): CCCC(CCC)C(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: FCGKZIRRZCVIGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.47, ALogP 2.65, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): CC(/C=C/[C@@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-OXBIILCZSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WIEPDHSIJOOHOZ-BDYUSTAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S binding in CHO-hgamma cells
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 466.59, ALogP 4.6, HBA 4, HBD 3, PSA 95.24, QED 0.4
Compound (SMILES): c1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: LLJRXVHJOJRCSM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: HEPQZLAAWOEYMZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 362.41, ALogP 3.24, HBA 6, HBD 1, PSA 72.34, QED 0.6
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1CN
InChIKey: SJEOECKFMZUIFE-UXFYUNLUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor Q167E mutant expressed in COS7 cells
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 461.91, ALogP 0.68, HBA 10, HBD 4, PSA 149.44, QED 0.4
Compound (SMILES): NC(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: ABGDLYABGFCQLB-CTWCOEIASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.31, ALogP 0.33, HBA 9, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(C)c2C)CC1
InChIKey: DQPJVNQWPBLBAB-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Bmx (unknown origin) using GST-SLP-76 as peptide substrate incubated for 10 mins in presence of [gamma-33P]ATP by scintillation counter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 621.87, ALogP 6.13, HBA 7, HBD 2, PSA 94.64, QED 0.28
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O
InChIKey: LFMYNZPAVPMEGP-PIDGMYBPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: YLDHRDIOVUTLTI-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Bmx (unknown origin) using GST-SLP-76 as peptide substrate incubated for 10 mins in presence of [gamma-33P]ATP by scintillation counter assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 523.68, ALogP 4.06, HBA 7, HBD 1, PSA 85.85, QED 0.47
Compound (SMILES): CC(/C=C/[C@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-JFCAQSKFSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: ASHKGQSWULXZOV-SHVIVCPWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 248.28, ALogP 0.27, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: OFSIBXOWPSRGLA-RPFQZYLTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.31, ALogP 1.08, HBA 4, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CCCN(C(=O)/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: VIZAAKZNZOJRNG-DWLYSLLYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.55, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CC(/C=C/CN(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: MUAWNZBLKUQMAM-HMSDUJDUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 343.51, ALogP 5.3, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: PQPQJCKYWXRQJD-DWLYSLLYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 357.54, ALogP 5.7, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)C1CCCCC1)C2
InChIKey: PUAFUZDTMVHXBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 322.43, ALogP 1.5, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: PFHQSNAQKZORAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 268.34, ALogP 0.33, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: ZTRWXFFYFBYLJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.37, ALogP 0.72, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: GSDOCCQCQXIOCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 406.33, ALogP 2.45, HBA 3, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): CCCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: KQRUCMPFAOHXEQ-WEGNKRRCSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.6, ALogP 6.4, HBA 2, HBD 1, PSA 40.54, QED 0.41
Compound (SMILES): CC(/C=C/CN(c1cc(C(C)(C)C)cc2c1CCC2(C)C)C(C)C)=C\C(=O)O
InChIKey: ATXJSKRTXBCBTN-BFHPBESDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.58, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
InChIKey: BVHSHDLWBLTBGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1ccccn1CC1CCNCC1
InChIKey: WLPUWPRHPIZJQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: NJUNLFLTZKMXMQ-NJESZQPCSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 371.57, ALogP 6.09, HBA 2, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O
InChIKey: SESOMNINYWTXPA-OZSDWXKXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.88, ALogP 0.93, HBA 10, HBD 4, PSA 140.57, QED 0.43
Compound (SMILES): CCCC(CCC)C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: XBYJCVDSFWJBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 338.47, ALogP 2.13, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CC(/C=C/CN(CC1CC1)c1cc(C(C)(C)C)cc2c1CCC2(C)C)=C\C(=O)O
InChIKey: FMOOFUIGTSVHCO-UABRHEIZSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.59, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: LLDXOPKUNJTIRF-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human cloned beta-1 adrenergic receptor expressed in Sf9 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.9, ALogP 4.44, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: PQUKTZDZZRYNRP-XYJQQDCNSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 369.55, ALogP 5.76, HBA 2, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MLKUZGWWFQVOBN-IFNZLIBBSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.55, ALogP 5.84, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: KLOMLLAPAMKOJE-GMAHTHKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S binding in CHO-hgamma cells
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 418.54, ALogP 4.02, HBA 4, HBD 3, PSA 95.24, QED 0.58
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WVYNHNGKKPVPMO-BDYUSTAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S binding in CHO-hgamma cells
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 493.61, ALogP 3.99, HBA 4, HBD 3, PSA 118.1, QED 0.38
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: ORFHSHFAWAJFLG-GMAHTHKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S binding in CHO-hgamma cells
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 445.57, ALogP 3.42, HBA 4, HBD 3, PSA 118.1, QED 0.54
Compound (SMILES): CCCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: VPKYLHQTQYEJLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 296.39, ALogP 1.11, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCCCCCCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: CWOKTKYGRFERNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 366.53, ALogP 3.06, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MIGJPNZBHHEELG-JCSMHIBFSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 355.52, ALogP 5.45, HBA 2, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1
InChIKey: POYSBCQIOOZMFS-UHFFFAOYSA-N
Target: Group IIE secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZK7
Assay: Inhibition of human recombinant sPLA2 G2E
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.43, ALogP 2.69, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: DZMJXDNARSAZFB-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 383.58, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.46
Compound (SMILES): Cc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIKey: IAUGVDTWTMEFGP-UHFFFAOYSA-N
Target: Group IIE secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZK7
Assay: Inhibition of human recombinant sPLA2 G2E
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.4, ALogP 2.44, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
InChIKey: FBWNMEQMRUMQSO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 616.83, ALogP 4.48, HBA 10, HBD 1, PSA 103.3, QED 0.11
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LFIFGNCFEBAIHA-XSAWFYHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity against [35S]GTP-gamma-S binding to human delta opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 884, ALogP 0.28, HBA 10, HBD 10, PSA 308.24, QED 0.05
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: UZMVNVNNMNSBTP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human GST-PDE4D
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 559.69, ALogP 6.95, HBA 5, HBD 0, PSA 91.13, QED 0.22
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LFIFGNCFEBAIHA-JCOUAQLOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 884, ALogP 0.28, HBA 10, HBD 10, PSA 308.24, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LTNSZIYAGMZDDY-GUNATADUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity against [35S]GTP-gamma-S binding to human delta opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 869.98, ALogP -0.06, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC[C@@H]1C(N)=O
InChIKey: LXTAEWNPSMNHDX-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.91, ALogP 4.01, HBA 6, HBD 2, PSA 93.37, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1C(N)=O
InChIKey: MRMPJCJPMMLVBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.88, ALogP 2.86, HBA 7, HBD 2, PSA 102.6, QED 0.6
Compound (SMILES): COC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: LJNUYDJKKBIGJB-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.9, ALogP 3.11, HBA 7, HBD 2, PSA 102.6, QED 0.52
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: MAFMSYWPKNBAHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human GST-PDE4D
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 563.7, ALogP 7.45, HBA 5, HBD 0, PSA 74.06, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N(C)C
InChIKey: QANFVYUCQKENPQ-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.93, ALogP 4.08, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): [11CH3]Nc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-BJUDXGSMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc([C@H](CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human recombinant serotonin transporter
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 293.48
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WICQDDCNCVTFDX-VJGNERBWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.67, ALogP 5.06, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-]
InChIKey: SVWWALKTOHAUAD-MHMFGPJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 535.31, ALogP 1.73, HBA 9, HBD 3, PSA 162.95, QED 0.19
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-JHOUSYSJSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIKey: PWFBZASPUNGGAM-KVQBGUIXSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of zinc substituted Bacillus subtilis LuxS
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 268.29, ALogP -2.25, HBA 7, HBD 6, PSA 153.11, QED 0.16
Compound (SMILES): N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIKey: PWFBZASPUNGGAM-HCWXCVPCSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of zinc substituted Bacillus subtilis LuxS
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 268.29, ALogP -2.25, HBA 7, HBD 6, PSA 153.11, QED 0.16
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)c1
InChIKey: BHIIXYUVEXKWSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 404.89, ALogP 6.71, HBA 2, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1N
InChIKey: DPUNFIBGNOBPIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.2, ALogP 2.04, HBA 4, HBD 2, PSA 95.14, QED 0.87
Compound (SMILES): CC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: OLDNCOKMXZXSQN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human GST-PDE4D
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 564.73, ALogP 5.7, HBA 6, HBD 0, PSA 101.48, QED 0.29
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: OFJRNBWSFXEHSA-UHFFFAOYSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Binding affinity to human aPC
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 528.47, ALogP 4.25, HBA 9, HBD 2, PSA 120.03, QED 0.32
Compound (SMILES): O=c1[nH]c2ccccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: YXCWBNCDJZEBKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 277.28, ALogP 2.78, HBA 3, HBD 3, PSA 81.77, QED 0.5
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: SQUBJXXBYMPOFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 276.3, ALogP 2.65, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LHQWPYOYDRVMFI-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 at 5 uM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): COc1cccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c1
InChIKey: PGGCRGAETLNAJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor by radioligand binding assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: QJTBIAMBPGGIGI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 353.37, ALogP 3.5, HBA 6, HBD 0, PSA 66.88, QED 0.63
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O
InChIKey: LKPQNZRGGNOPPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VYFDSJLOCIGIKP-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Mus musculus
UniProt: P06797
Assay: Inhibition of mouse recombinant cathepsin L
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 481.54, ALogP 4, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): OC[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: QPYJXFZUIJOGNX-HSUXUTPPSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of phosphorylated form of pig liver glycogen phosphorylase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): C=CCOc1ccc2c(c1)C(=NO)c1cc(OCC=C)ccc1-2
InChIKey: ZHWDTAIBCPAVJB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.35, ALogP 4.02, HBA 4, HBD 1, PSA 51.05, QED 0.42
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1
InChIKey: IRLOMICYHIARJL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.39, ALogP 3.46, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity to integrin alpha-2-beta-3 expressed in jurkat J6 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: JZGWDENJLOXKLZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.41, ALogP 2.49, HBA 5, HBD 3, PSA 100.03, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: BWLBVHWCNZAPOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): COc1cc(C=O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: YTIZDTKSGSSUMG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.72, ALogP 2.47, HBA 6, HBD 2, PSA 117, QED 0.83
Compound (SMILES): COc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: MJMWZFLAXXUPEE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.87, ALogP 3.64, HBA 6, HBD 2, PSA 103.17, QED 0.79
Compound (SMILES): CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
InChIKey: DFBIRQPKNDILPW-CIVMWXNOSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at human PAR2 expressed in human A549 cells assessed as inhibition of 2f-LIGRLO-NH2-induced NFkappaB activation by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.41, ALogP 1.1, HBA 6, HBD 1, PSA 84.12, QED 0.56
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc(F)ccc1F
InChIKey: HEZXZGJJNMPIJM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 557.47, ALogP 5.03, HBA 7, HBD 2, PSA 101.83, QED 0.2
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc21
InChIKey: SJZYZYMKFRJDEE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by SPA
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 468.64, ALogP 4.64, HBA 7, HBD 1, PSA 64.23, QED 0.3
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
InChIKey: VDAVMXLEMHVXOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.59, ALogP 4.61, HBA 6, HBD 1, PSA 60.05, QED 0.32
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: XRKDGSUSNQVNDT-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.58, ALogP 6.15, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)C1CCCCC1
InChIKey: XUDBTOFDMYBQSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 322.43, ALogP 2.02, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): CCCC(CCC)C(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: FCGKZIRRZCVIGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 338.47, ALogP 2.65, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): CC(/C=C/[C@@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-OXBIILCZSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WIEPDHSIJOOHOZ-BDYUSTAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity against mu opioid receptor by stimulation of [35S]GTP-gamma-S binding in CHO-hgamma cells
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.59, ALogP 4.6, HBA 4, HBD 3, PSA 95.24, QED 0.4
Compound (SMILES): c1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: LLJRXVHJOJRCSM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2414 nM (pChEMBL 5.619999885559082)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63