lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3cc4ccccc4cc3o1)N2
InChIKey: QRTDJVOIANPFTP-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 37547.1 nM (pChEMBL 4.420000076293945)
Descriptors: MW 386.45, ALogP 4.67, HBA 6, HBD 2, PSA 79.52, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NC2CCSc3ccccc32)cc1S(N)(=O)=O
InChIKey: ZKQYOMMTUKXQNU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 2.31, HBA 5, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): O=C(O)COc1ccc2ccccc2c1
InChIKey: RZCJYMOBWVJQGV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C
InChIKey: HMJHJNGUOHGMFY-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 257.29, ALogP 2.48, HBA 3, HBD 2, PSA 74.85, QED 0.83
Compound (SMILES): CCn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1
InChIKey: ZYMRASLJMQFPCN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 422.53, ALogP 3.34, HBA 7, HBD 1, PSA 77.21, QED 0.57
Compound (SMILES): COC(=O)c1n[nH]c(NC(C)=O)n1
InChIKey: BQKSBCYRDTWIPR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  12229.39 nM (pChEMBL 4.913000106811523)
Descriptors: MW 184.16, ALogP -0.45, HBA 5, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1
InChIKey: NXGVLZVLFRXGGW-LSFURLLWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.24, ALogP 4.22, HBA 8, HBD 1, PSA 149.86, QED 0.3
Compound (SMILES): O=c1c(Br)ccc(Br)cc1Br
InChIKey: MXXSTRTVSOUGQE-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 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.81, ALogP 3.33, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): O=C1C(C2=NC(c3ccccn3)C3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)C23)=C(O)c2ccccc21
InChIKey: DPGALCLDAHJUIH-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 519.44, ALogP 4.45, HBA 7, HBD 1, PSA 109.16, QED 0.51
Compound (SMILES): O=C1C(=Cc2ccco2)CCCC1=Cc1ccco1
InChIKey: KWHQMDCQGGHVJP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  63899 nM (pChEMBL 4.195000171661377)
Descriptors: MW 254.28, ALogP 4.09, HBA 3, HBD 0, PSA 43.35, QED 0.76
Compound (SMILES): CC(C)[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@H](C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: NVQAIBRWJYMLSY-KABOGAJBSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 598.67, ALogP 5.21, HBA 5, HBD 2, PSA 75.19, QED 0.37
Compound (SMILES): O=c1c2[nH]c3ccc(F)cc3c2ncn1CCc1ccc(O)c(O)c1
InChIKey: UZAAPUCZLGXYBA-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 339.33, ALogP 2.67, HBA 5, HBD 3, PSA 91.14, QED 0.5
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N
InChIKey: XRJBVWFHDHOWJP-SKXFTCKDSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 611.92, ALogP 6, HBA 5, HBD 2, PSA 75.19, QED 0.26
Compound (SMILES): COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc(OC)c1OC
InChIKey: OXYMTUAPHIXAGJ-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.44, ALogP 2.85, HBA 8, HBD 1, PSA 78.59, QED 0.53
Compound (SMILES): O=C1C(=Cc2ccco2)CCC1=Cc1ccco1
InChIKey: UIVKNNAQRINTRE-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 = 63009 nM (pChEMBL 4.199999809265137)
Descriptors: MW 240.26, ALogP 3.7, HBA 3, HBD 0, PSA 43.35, QED 0.75
Compound (SMILES): Br.CN(C)c1nc(=NCc2cccs2)ss1
InChIKey: BQUMDURJWIQSOG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 257.41, ALogP 2.43, HBA 6, HBD 0, PSA 28.49, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3nc(O)cc(O)c3s2)cc1
InChIKey: FICVPGHLAOAHHB-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  6903 nM (pChEMBL 5.160999774932861)
Descriptors: MW 391.47, ALogP 2.56, HBA 8, HBD 3, PSA 104.57, QED 0.53
Compound (SMILES): Nc1[nH]cnc2c(C3OC(CO)C(O)C3O)cnc1-2
InChIKey: PDZQVHWPLIIPHL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 266.26, ALogP -1.35, HBA 7, HBD 5, PSA 137.51, QED 0.45
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1C(=O)C1CC1
InChIKey: BMUZQPIUADMFQB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.55, ALogP 2.79, HBA 6, HBD 0, PSA 104.07, QED 0.49
Compound (SMILES): Cc1ccc([S+]([O-])Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1
InChIKey: BRMXQCNXDSNXBV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67561 nM (pChEMBL 4.170000076293945)
Descriptors: MW 414.57, ALogP 3.99, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): CCn1c(C)cc(C(=O)COC(=O)c2cccnc2SC)c1C
InChIKey: UTHMCHQLFBRAHM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67526 nM (pChEMBL 4.171000003814697)
Descriptors: MW 332.43, ALogP 3.28, HBA 6, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): CC1=C(SCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: DVPALWYMAIMQJF-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  76750 nM (pChEMBL 4.114999771118164)
Descriptors: MW 294.38, ALogP 4.27, HBA 3, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): CC(C)(C)CCN1C[C@@H]2[C@@H](CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
InChIKey: GSJIGYLGKSBYBC-OSYLJGHBSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (Cav3.2 HEK whole cell CRC). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584]
Measurement: IC50  36 nM (pChEMBL 7.443999767303467)
Descriptors: MW 369.34, ALogP 4.34, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1cc2ccccc2ccc1=NO
InChIKey: UJCPQXFSVCLHRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 34728 nM (pChEMBL 4.460000038146973)
Descriptors: MW 201.22, ALogP 2.14, HBA 3, HBD 1, PSA 41.82, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIKey: XJMUGKNXKAJHIQ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 442.49, ALogP 2.76, HBA 6, HBD 0, PSA 97.13, QED 0.56
Compound (SMILES): CCn1cc(C(=O)NCCC(=O)NCCO)c(=O)c2cc3c(cc21)OCO3
InChIKey: CRZIFTKVXUZGKM-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71431 nM (pChEMBL 4.145999908447266)
Descriptors: MW 375.38, ALogP -0.02, HBA 7, HBD 3, PSA 118.89, QED 0.63
Compound (SMILES): CCCC(C)NC1=NCCCCC1
InChIKey: UTQNJVKCXXRGSX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.31, ALogP 2.74, HBA 2, HBD 1, PSA 24.39, QED 0.71
Compound (SMILES): CCOP(=O)(Nc1ccc2c(c1)C(=NNC(N)=S)c1ccccc1-2)OCC
InChIKey: SVLUVZOAZMQSLH-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: IC50  95900 nM (pChEMBL 4.01800012588501)
Descriptors: MW 404.43, ALogP 3.85, HBA 5, HBD 3, PSA 97.97, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1
InChIKey: IVAFWYSYNSSCQT-SNVBAGLBSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.33, ALogP 2.14, HBA 5, HBD 3, PSA 112.91, QED 0.66
Compound (SMILES): N#Cc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1
InChIKey: OEPYBEKSRDQVHV-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 6504 nM (pChEMBL 5.190000057220459)
Descriptors: MW 318.36, ALogP 0.37, HBA 5, HBD 3, PSA 103.25, QED 0.55
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1
InChIKey: WDLOAZRRNZIROR-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  11958 nM (pChEMBL 4.921999931335449)
Descriptors: MW 321.36, ALogP 0.48, HBA 8, HBD 2, PSA 112.13, QED 0.59
Compound (SMILES): COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
InChIKey: LZFCMQGJYDDMEQ-RQZCQDPDSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.26, ALogP 2.52, HBA 4, HBD 1, PSA 84.96, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=C(/C#N)C(=O)Nc2nc3c(s2)CCN(Cc2ccccc2)C3)cc1
InChIKey: YKDHYRFEHZLYRU-ZHZULCJRSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.58, ALogP 4.31, HBA 6, HBD 1, PSA 72.26, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: MESKWLXKTLBNGU-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UVM3
Assay: Inhibition of Slick (unknown origin) expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.99, ALogP 1.88, HBA 5, HBD 1, PSA 82.19, QED 0.72
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: ATLWONLMUWLQOB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.39, ALogP 2.53, HBA 7, HBD 1, PSA 128.08, QED 0.42
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)[nH]n1
InChIKey: UMVOCLFQYIMBQN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.37, ALogP 2.85, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
InChIKey: GGZZISOUXJHYOY-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  98560 nM (pChEMBL 4.00600004196167)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Br.CCCCN1C2=NCCCN2c2ccccc21
InChIKey: FOFZNVXVRKDEAL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.33, ALogP 2.87, HBA 3, HBD 0, PSA 18.84, QED 0.79
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1C(F)(F)F
InChIKey: ZOXQDDGDFNYPSB-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.34, ALogP 3.72, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): O=C1SCCN1N=Cc1ccc([N+](=O)[O-])o1
InChIKey: DBSBTACIBFIPGL-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  100000 nM (pChEMBL 4)
Descriptors: MW 241.23, ALogP 1.69, HBA 6, HBD 0, PSA 88.95, QED 0.46
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCC(c2ccccc2)C1
InChIKey: NXSHBISDQOIOHU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 450.5, ALogP 6.17, HBA 5, HBD 1, PSA 84.4, QED 0.35
Compound (SMILES): Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccccc1
InChIKey: MBOLZWGJNSKUQE-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.4, ALogP 3.07, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(O)c(O)c3)c2cc1C.Cl
InChIKey: SZDROCAETVGNDZ-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 296.33, ALogP 2.95, HBA 5, HBD 2, PSA 75.35, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1
InChIKey: IGTQDVNQASXDQX-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.42, ALogP 3.52, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-c1ccccc1C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: HMLIJGSRQAHTFN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
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 OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92454 nM (pChEMBL 4.033999919891357)
Descriptors: MW 758.84, ALogP 9.31, HBA 2, HBD 0, PSA 34.14, QED 0.1
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IYOYRXNSHLXJBV-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16190 nM (pChEMBL 4.789999961853027)
Descriptors: MW 411.46, ALogP 2.24, HBA 7, HBD 1, PSA 118.85, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: JGRLFIKSGGTASH-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.82, ALogP 3.86, HBA 7, HBD 0, PSA 79.65, QED 0.58
Compound (SMILES): CCC(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: PGSAXCJWCDSMCF-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.73, ALogP 5.32, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): Nc1ccccc1C#Cc1ccc([N+](=O)[O-])cc1
InChIKey: JCJSOROVNUFQFY-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 238.25, ALogP 2.58, HBA 3, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: AQBVWLYWQYDULW-VOTSOKGWSA-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 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 391.41, ALogP 1.73, HBA 6, HBD 0, PSA 113.97, QED 0.44
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O
InChIKey: JFCUVFVNVPBJDX-OUDXUNEISA-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  2080 nM (pChEMBL 5.682000160217285)
Descriptors: MW 613.64, ALogP 5.73, HBA 5, HBD 4, PSA 123.24, QED 0.27
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: BQNFOJPRQCWDKL-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 380.44, ALogP 3.65, HBA 5, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: YHYFBIDRNOUKBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)c1
InChIKey: DGQWIHOPQAGTEQ-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 527.69, ALogP 4.91, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccc(Br)cc2)cc1C
InChIKey: RWIDVNVZMYWKDU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 89400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 484.37, ALogP 1.96, HBA 5, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2Cl)c2ccccc21
InChIKey: WQJNLZGTDKASLN-FXBPSFAMSA-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 327.82, ALogP 4.3, HBA 3, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIKey: ATRGLUOXQMZJIC-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 478.48, ALogP 3.02, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCC(O)C[N+](C)(CCO)CCO.[Cl-]
InChIKey: TVHASYBZQSLFAU-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.6, ALogP 3.87, HBA 3, HBD 3, PSA 60.69, QED 0.24
Compound (SMILES): Clc1nss/c1=N\c1nc2ccccc2s1
InChIKey: PSSKOCKSWDXEHO-WQLSENKSSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.81, ALogP 3.7, HBA 6, HBD 0, PSA 38.14, QED 0.64
Compound (SMILES): Cc1cccc(/N=c2\ssnc2Cl)c1
InChIKey: OPBVEGBRJGQOIK-LUAWRHEFSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): COC1=CC(=O)C(C2CC(=O)c3c(O)cc(O)cc3O2)=CC1=O
InChIKey: LALMIDHSHXJNPR-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  9230 nM (pChEMBL 5.034999847412109)
Descriptors: MW 316.27, ALogP 1.04, HBA 7, HBD 2, PSA 110.13, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)C2Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIKey: RZHQKEHUOJBXON-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 385.44, ALogP 3.13, HBA 6, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1.Cl
InChIKey: KLHSTPSSLUHKGY-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  24170 nM (pChEMBL 4.617000102996826)
Descriptors: MW 481.57, ALogP 3.47, HBA 6, HBD 2, PSA 99.18, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccco2)N2CCCCC2)cc1C
InChIKey: PWHNMFSJULETFA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 433.57, ALogP 2.91, HBA 5, HBD 2, PSA 91.65, QED 0.63
Compound (SMILES): CC(C)n1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1
InChIKey: KABZBMFTNGUWND-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 436.56, ALogP 3.91, HBA 7, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIKey: KHTNQYZKWWXHER-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 311.29, ALogP 3.42, HBA 5, HBD 0, PSA 86.51, QED 0.21
Compound (SMILES): C=CCN1C[C@@H](C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-QNWUEUMSSA-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 > 92460 nM (pChEMBL 4.033999919891357)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CN1CCN(CCCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)CC1
InChIKey: OVTPBRPWIMOARI-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 382.47, ALogP 0.4, HBA 7, HBD 1, PSA 74.88, QED 0.63
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1
InChIKey: PIEVXGBKRDLFCD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 16090 nM (pChEMBL 4.789999961853027)
Descriptors: MW 496.64, ALogP 1.85, HBA 7, HBD 2, PSA 129.88, QED 0.65
Compound (SMILES): COc1ccc(-c2ncncc2-c2ccccc2)c(O)c1
InChIKey: SNBGSXSYSDPFBZ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 19422 nM (pChEMBL 4.710000038146973)
Descriptors: MW 278.31, ALogP 3.52, HBA 4, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)NCC3CCCO3)c2C(N)=O)CO1
InChIKey: GJWWTIRKSZPFBT-UHFFFAOYSA-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 = 2178 nM (pChEMBL 5.659999847412109)
Descriptors: MW 381.45, ALogP 0.93, HBA 6, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): CC1CC(C)C(=O)C(C(CC2CC(=O)NC(=O)C2)OC(=O)CC(=O)c2ccccc2)C1
InChIKey: BCMABKOQTPATAU-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 66233 nM (pChEMBL 4.179999828338623)
Descriptors: MW 427.5, ALogP 2.87, HBA 6, HBD 1, PSA 106.61, QED 0.31
Compound (SMILES): COC1/C=C/C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2
InChIKey: YQVKSZNVVCIETH-GPFSGNDHSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 621.13, ALogP 4.02, HBA 9, HBD 3, PSA 147.16, QED 0.34
Compound (SMILES): Fc1ccc(CNC(=S)c2ccc(Br)cc2)cc1C(F)(F)F
InChIKey: DAZMUGLKYBGQTI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 392.22, ALogP 5.07, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)OC)cc1
InChIKey: LPOXFSIBYHDDFB-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.77, ALogP 3.94, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
InChIKey: AXBQRFCKHZGXSI-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): [NH-]S(=O)(=O)c1ccccc1.[Na+]
InChIKey: PTMQOXHDUDYMHB-UHFFFAOYSA-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 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): CCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIKey: DFOUTCPHUYDKSD-MGDDWPMISA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 402.54, ALogP 4.3, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): COC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: IVNBHPWWBYWGQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  76121 nM (pChEMBL 4.118000030517578)
Descriptors: MW 334.37, ALogP 1.28, HBA 6, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: LYMYEUQJYJGHSC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.78, ALogP 2.63, HBA 5, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCC1C[N+](C)(C)CCOP(C)(=O)O1.[Br-]
InChIKey: JMQIBMOTGMRNKZ-UHFFFAOYSA-M
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  75220 nM (pChEMBL 4.124000072479248)
Descriptors: MW 404.6, ALogP 6.78, HBA 3, HBD 0, PSA 35.53, QED 0.18
Compound (SMILES): COc1cccc(C=Nc2cc(C(C)C)c(O)cc2C)c1O
InChIKey: SLSSRAYWFSHHDU-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 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 299.37, ALogP 4.29, HBA 4, HBD 2, PSA 62.05, QED 0.83
Compound (SMILES): O=c1c2ccccc2oc2ccc(-c3ccc4[nH]ccc4c3)cc12
InChIKey: QHBULSMFFXTEHH-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 311.34, ALogP 5.09, HBA 2, HBD 1, PSA 46, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: MZPVRLPDXHITSV-KAMYIIQDSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.84, ALogP 4.39, HBA 4, HBD 0, PSA 25.25, QED 0.71
Compound (SMILES): CSCCC(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIKey: OGSQBVJBQYJQFE-QZTJIDSGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  41732 nM (pChEMBL 4.380000114440918)
Descriptors: MW 381.52, ALogP 1.66, HBA 5, HBD 1, PSA 47.02, QED 0.84
Compound (SMILES): C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
InChIKey: NVFBPXDALITKAR-GXFPKFJOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 667.82, ALogP 6, HBA 5, HBD 4, PSA 120.52, QED 0.07
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC3CCCC3)c2c1
InChIKey: PRHIXZWYPCRLGJ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.58, ALogP 4.05, HBA 5, HBD 2, PSA 101.05, QED 0.5
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1ccc2ccccc2c1
InChIKey: MDPWTGXJJRZBGA-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 331.37, ALogP 3.79, HBA 3, HBD 1, PSA 55.4, QED 0.79