lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Oc1ccc2sc3ccccc3c2c1)C(=O)O
InChIKey: BIOQSDHKVYJUHX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.35, ALogP 4.3, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): F[B-](F)(F)c1cc2cc(Br)ccc2s1.[K+]
InChIKey: POBCRXCZRVRBAO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4024 nM (pChEMBL 5.389999866485596)
Descriptors: MW 279.9
Compound (SMILES): COc1ccc(C(=O)Nc2cc(F)ccc2C(=O)O)cc1
InChIKey: NODSKAPLALDVTK-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 24803.5 nM (pChEMBL 4.610000133514404)
Descriptors: MW 289.26, ALogP 2.78, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Cl.O=C(Cn1ccnc1)c1ccc(O)c(O)c1
InChIKey: YWTRHFTWSLBXIX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.18, HBA 5, HBD 2, PSA 75.35, QED 0.6
Compound (SMILES): CC(C)C1CC(CCNCc2ccc3c(c2)OCO3)(c2ccccc2)CCO1.Cl
InChIKey: WSLZJWLWKSVNAT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64585 nM (pChEMBL 4.190000057220459)
Descriptors: MW 381.52, ALogP 4.67, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): Cl.N[C@@H](CO)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1
InChIKey: SGYONXHDNZCIKG-NKGQWRHHSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.46, ALogP -0.03, HBA 7, HBD 4, PSA 125.09, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)CC2)c1C
InChIKey: KFPUJRPTEYGPLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 435.98, ALogP 3.17, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): COc1ccc(Oc2c(-c3ccccc3)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: SZIOINAURCPGPT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.44, ALogP 5.01, HBA 5, HBD 0, PSA 53.35, QED 0.49
Compound (SMILES): N#CCSc1ccccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIKey: NGGSXYPZTXIMTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  6853 nM (pChEMBL 5.164000034332275)
Descriptors: MW 355.42, ALogP 2.19, HBA 5, HBD 1, PSA 90.27, QED 0.5
Compound (SMILES): O=C1NC(=O)C(Nc2ccc(Cl)c(Cl)c2)C(=O)N1
InChIKey: NYQMHFZZFNJWED-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8820 nM (pChEMBL 5.054999828338623)
Descriptors: MW 288.09, ALogP 1.14, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CC1NCCNC1=O
InChIKey: HCLQSVITHNJPCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.74, ALogP 1.07, HBA 3, HBD 3, PSA 70.23, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: YVDMDWKPNDBCKC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 488.55, ALogP 1.71, HBA 9, HBD 1, PSA 93.34, QED 0.4
Compound (SMILES): N#Cc1c(C#N)c(SSc2c(C#N)c(C#N)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N
InChIKey: ATAUTMWGYTVCOA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 478.57, ALogP 4.72, HBA 10, HBD 2, PSA 157.06, QED 0.39
Compound (SMILES): CCCCCCCCOC(=O)c1cc([N+](=O)[O-])c(Sc2[nH]cnc3ncnc2-3)c([N+](=O)[O-])c1
InChIKey: JWTQVITYOODVFM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2178 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.5, ALogP 4.79, HBA 10, HBD 1, PSA 167.04, QED 0.13
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)CC1
InChIKey: QDZDECGFSGLRAM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.64, ALogP 1.9, HBA 6, HBD 1, PSA 107.1, QED 0.63
Compound (SMILES): COc1ccc(C(=O)O)c(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: UZZLWTNERGBGAS-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(F)c1
InChIKey: FLFDFOZJEHKPGG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 400.48, ALogP 5.02, HBA 6, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): CC1CCCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1
InChIKey: JNSVSWBYKWJGMA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1910 nM (pChEMBL 5.718999862670898)
Descriptors: MW 391.42, ALogP 1.85, HBA 7, HBD 0, PSA 102.22, QED 0.43
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIKey: SYNIXMHNTKWUFN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  39730 nM (pChEMBL 4.401000022888184)
Descriptors: MW 433.07, ALogP 4.59, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): O=c1c(Br)csn1-c1ccc(Br)cc1
InChIKey: XMAVVNOLBMJZAD-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 11051 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.02, ALogP 3.42, HBA 3, HBD 0, PSA 22, QED 0.78
Compound (SMILES): Cc1ccc(Nc2cc3ccccc3c(=O)[nH]2)cc1
InChIKey: OLSPTTPPKQJDCJ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccncc3)C2=O)cc1
InChIKey: HMJJSAAEWICCQQ-XNTDXEJSSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 353.4, ALogP 3.07, HBA 5, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): COc1cc(/C=C/C=C2/CC/C(=C/C=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: GYYPECSETJYYJN-JITUQJRDSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 404.46, ALogP 5.06, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=C(CSC(=S)N1CCCC1)NCCc1ccccc1
InChIKey: NSZPRMOGTXQDSC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 308.47, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: CMCWYNPLKGEPRY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 444.3, ALogP 3.05, HBA 5, HBD 0, PSA 100.83, QED 0.53
Compound (SMILES): CCOC(=O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: PKFIQXJXXKWFOJ-WKULSOCRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 535.03, ALogP 5.91, HBA 8, HBD 2, PSA 101.91, QED 0.15
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1.CS(=O)(=O)O
InChIKey: GJANYQFETOVQHN-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 421.52, ALogP 5.29, HBA 5, HBD 2, PSA 80.32, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: QQKFKBJKMBJTBQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 495.65, ALogP 3.81, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): Oc1ccc2ccc3cccc[n+]3c2c1.[I-]
InChIKey: UGIBZWZNJQQVFP-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 196.23, ALogP 2.28, HBA 1, HBD 1, PSA 24.33, QED 0.43
Compound (SMILES): COc1ccc(N2C(=O)CCC(C(=O)N3CCC(C(N)=O)CC3)C2c2ccc(F)cc2)cc1
InChIKey: VYDAEZRARBZIHC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.51, ALogP 3.04, HBA 4, HBD 1, PSA 92.94, QED 0.75
Compound (SMILES): CN(C)C(CNC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: UZYWUDBJEZPKHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 327.38, ALogP 2.56, HBA 4, HBD 1, PSA 75.48, QED 0.63
Compound (SMILES): COc1ccc(-n2cc3c(-c4ccc(-c5ccccc5)cc4)nnc(C)c3n2)cc1
InChIKey: SIQURXBDFQRPHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 392.46, ALogP 5.47, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): COc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1
InChIKey: AYBHAKOBTPNMON-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 330.39, ALogP 4.11, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): Sc1nc2c[nH]c(S)nc-2n1
InChIKey: GBAZMCPSNXEWPF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 184.25, ALogP 0.88, HBA 5, HBD 3, PSA 54.46, QED 0.42
Compound (SMILES): COc1ccc(Oc2c(CO)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: CAGHPVWBRNGOID-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 366.42, ALogP 3.65, HBA 6, HBD 1, PSA 73.58, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: VQDRHZVLRCGSFX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 20190 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.27, ALogP 2.96, HBA 2, HBD 1, PSA 42.09, QED 0.79
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: GZMOEDMOHBHDHA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3181 nM (pChEMBL 5.5)
Descriptors: MW 436.49, ALogP 3.07, HBA 7, HBD 1, PSA 126, QED 0.5
Compound (SMILES): COc1cc(C(=S)NC(C)(C)C)ccc1O
InChIKey: KOXDGLPAYRVTPT-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 239.34, ALogP 2.46, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)C(C)C)cc1
InChIKey: BOPDBRKZUCSMFC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 495.65, ALogP 3.81, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(CC(C)C)=N3)cc1
InChIKey: BMUXUMXLIIOZMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.37, ALogP 3.53, HBA 6, HBD 2, PSA 88.48, QED 0.68
Compound (SMILES): CC(=O)OC1C2(CC3N4C(=O)C5(CO)SSC4(CC31O)C(=O)N5C)OC(C)C(C)(C)C2=O
InChIKey: KTAIGLOGMSQPCG-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 486.57, ALogP -0.34, HBA 10, HBD 2, PSA 133.68, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)(C)C)cc2)cc1
InChIKey: PSNVTEQUIAAEDR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) using DAMGO by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): COC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: VFJSDBUJXJBRRA-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.07, ALogP 1.71, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1c[nH]c2ccccc12
InChIKey: XQPSWDRJQACIFU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 271.3, ALogP 1.08, HBA 3, HBD 3, PSA 73.99, QED 0.41
Compound (SMILES): O=C(NCCN1Cc2ccccc2C1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: KPGCCIDPBAMQAJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 514.45, ALogP 3.67, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CN(C)C1(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CCCCC1
InChIKey: KPZHOYVIVXYJQK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92460 nM (pChEMBL 4.033999919891357)
Descriptors: MW 373.91, ALogP 1.98, HBA 4, HBD 2, PSA 92.5, QED 0.82
Compound (SMILES): CC(NC(C)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: MKNNWVHPBTUYHG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 238.29 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450, ALogP 4.19, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): COc1cc(NC(=O)c2[nH]cnc2C(N)=O)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: GGZVCUKMAATQIX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10887 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.37, ALogP 3.04, HBA 5, HBD 4, PSA 139.2, QED 0.46
Compound (SMILES): O=C(NCc1ccco1)c1cc(C(=O)C2CC2)c[nH]1
InChIKey: MYGRNVSPDPGELJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.28, ALogP 2.13, HBA 3, HBD 2, PSA 75.1, QED 0.81
Compound (SMILES): c1cc(-c2cc3cc4c(cc3cn2)OCO4)cs1
InChIKey: IFFTYEAWTGRYMF-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: DUZHTCHWSWFWDM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.57, ALogP 1.9, HBA 8, HBD 1, PSA 84.11, QED 0.44
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5ccccc5n34)n2)cc1
InChIKey: VTIQOPXBRQFVHQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 461.57, ALogP 5.05, HBA 8, HBD 1, PSA 81.41, QED 0.36
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=Cc1ccccc1[N+](=O)[O-]
InChIKey: HKNXEPCUZAGUHS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.34, ALogP 4.48, HBA 4, HBD 1, PSA 75.73, QED 0.51
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2ccccc2c1
InChIKey: ISPTVBCAVIHHEF-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 223.23, ALogP 2.27, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): Cc1ccc(OCC(=O)c2c(O)oc3ccccc3c2=O)cc1C
InChIKey: NWORFBXBNPCXQU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.33, ALogP 3.38, HBA 5, HBD 1, PSA 76.74, QED 0.74
Compound (SMILES): Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
InChIKey: USTZDWIBEMKHEZ-NXRKLTDKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  9250 nM (pChEMBL 5.033999919891357)
Descriptors: MW 968.85, ALogP 13.59, HBA 12, HBD 2, PSA 127.2, QED 0.07
Compound (SMILES): CC(C)CC(c1nnnn1C(C)C)N1CCN(c2ccccc2)CC1
InChIKey: MTVVHDQIPCZQRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.49, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): Cc1c(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cccc1C(=O)O
InChIKey: GNLZCRVNRJUDNM-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 338.36, ALogP 3.29, HBA 3, HBD 3, PSA 95.5, QED 0.78
Compound (SMILES): COc1ccc(OC)c(/N=c2\ssnc2Cl)c1
InChIKey: DXMBBLQZGMHXSZ-BENRWUELSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2c(s1)CCCC2
InChIKey: BAUQELIGAWYSBS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.53, ALogP 2.9, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1cccc(N2[C@@H](CC(=O)O)c3ccc(/C=C/C(=O)O)cc3S2(=O)=O)c1
InChIKey: RAOPIDVNRBRWMO-BVBGJJFLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 403.41, ALogP 2.52, HBA 5, HBD 2, PSA 121.21, QED 0.71
Compound (SMILES): CN(C)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: NSHFHKAMHZBLGC-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.36, ALogP 3.12, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: MNHYKLARNCUUNN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 432.5, ALogP 5.76, HBA 6, HBD 0, PSA 43.6, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(F)cc3)CC(=O)N12
InChIKey: JVVVRLZIQOZMJB-CHRXXPTBSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 470.54, ALogP 4.61, HBA 3, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(F)c1F
InChIKey: XRHYCKXUOOZLNR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 402.4, ALogP 4.69, HBA 6, HBD 0, PSA 56.74, QED 0.35
Compound (SMILES): Cc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)oc2ccccc12
InChIKey: VEZLITRWVQHJDJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 716.97 nM (pChEMBL 6.139999866485596)
Descriptors: MW 351.4, ALogP 3.95, HBA 4, HBD 0, PSA 59.75, QED 0.65
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1ccnn1-c1ccccc1
InChIKey: DYZOAIFMPFBAFE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.45, ALogP 4, HBA 5, HBD 1, PSA 64.74, QED 0.56
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)c(C)c1
InChIKey: OABOHMUFTWQVJV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.63, ALogP 3.84, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): Cc1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: XNHCGFLXFHEXBN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 221.26, ALogP 1.83, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(F)cc1
InChIKey: XNQGGNMXUSXFNJ-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 335.27, ALogP 3.01, HBA 7, HBD 0, PSA 108.28, QED 0.54
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)c1C
InChIKey: UXBOBJVZVNIPOO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.57, ALogP 2.2, HBA 7, HBD 1, PSA 74.88, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: LSSTYGOZQHUAFZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 479.53, ALogP 2.86, HBA 6, HBD 1, PSA 61.99, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21
InChIKey: FOEVREDQDHWIBE-BLIXFSHQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 483.84 nM (pChEMBL 6.320000171661377)
Descriptors: MW 429.35, ALogP 5.17, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): NC1=NC[C@@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SLUMMLFVNUPJEW-QGZVFWFLSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 11489 nM (pChEMBL 4.940000057220459)
Descriptors: MW 421.43, ALogP 5.24, HBA 3, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): CC1=C(C#N)C(Nc2ccc(Cl)cn2)(C(F)(F)F)C(=O)N1
InChIKey: BMUWLHZLNFHEBV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.67, ALogP 2.38, HBA 4, HBD 2, PSA 77.81, QED 0.88
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC
InChIKey: RJFMUYZWDLSYSX-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 309.37, ALogP 3.82, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCN(CC)C(=S)c1ccc(O)c(OC)c1
InChIKey: PHZWCFWNUOZRND-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 239.34, ALogP 2.42, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: PGVWKSZYDORGHW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.82, ALogP 2.45, HBA 6, HBD 2, PSA 112.74, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=NC1c1ccc(O)c(OC)c1
InChIKey: SJHZSFLBEFCELY-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.51, ALogP 2.53, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): COc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C(C)C)cc1
InChIKey: SYHSIWZZBAKLRD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 509.67, ALogP 4.12, HBA 5, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)CCC(=O)N2C
InChIKey: ZMQXLAPSJVDSRK-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 529.65, ALogP 3.43, HBA 8, HBD 2, PSA 102.93, QED 0.48
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MGYBYJXAXUBTQF-FOBVWLSUSA-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 = 15803 nM (pChEMBL 4.800000190734863)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.15
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1)c1cccc(F)c1
InChIKey: GDDOOULEUYKKGV-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 373.38, ALogP 5.17, HBA 3, HBD 1, PSA 70.32, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(=Cc1ccc(N(C)C)cc1)c1cc(-c3ccccc3)[n+](C)n12.O=S(=O)([O-])C(F)(F)F
InChIKey: JEZUKWCZEZNHEA-UHFFFAOYSA-M
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 408.53, ALogP 4.21, HBA 3, HBD 0, PSA 20.76, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BKWXIXSXQQXRJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.47, ALogP 1.7, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CC[C@](C)(C(=O)Nc1ccc(Br)cc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: LANIOLKWADAENN-JOCHJYFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 456.34, ALogP 4.89, HBA 4, HBD 1, PSA 75.44, QED 0.55