lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCC(=O)N(C)CCOc2ccc(Cl)cc2)c([N+](=O)[O-])n1
InChIKey: WYOXRRUENYTDNP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.8, ALogP 2.87, HBA 6, HBD 0, PSA 94.8, QED 0.52
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): CN(C)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: KCLIHUJTBJQERL-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 270.36, ALogP 3.12, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N(C)C2CCCc3ccccc32)cc1OC1CCN(C(C)C)CC1
InChIKey: IYYVUDMDQUPJOJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.6, ALogP 5.1, HBA 4, HBD 0, PSA 42.01, QED 0.63
Compound (SMILES): O=c1c2ccccc2[s+]([O-])n1-c1cccc(F)c1
InChIKey: ZPSKJWCPAZKGQG-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 261.28, ALogP 2.86, HBA 3, HBD 0, PSA 45.06, QED 0.63
Compound (SMILES): CC1(CCC(=O)N2CCCC(Nc3ccc(F)cc3)C2)CC1
InChIKey: KPUMCVFSUPTDJG-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5275 nM (pChEMBL 5.28000020980835)
Descriptors: MW 304.41, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(=NNC(=S)N1CCCCC1)c1cccc(C)n1
InChIKey: PVHGAKSBSCSRFX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3839 nM (pChEMBL 5.415999889373779)
Descriptors: MW 276.41, ALogP 2.47, HBA 3, HBD 1, PSA 40.52, QED 0.51
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: DJQGERRJKDXQOC-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 378.46, ALogP 4.28, HBA 7, HBD 0, PSA 65.97, QED 0.45
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=Cc1ccc([N+](=O)[O-])cc1
InChIKey: RRRIUZTYKDNUQH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.34, ALogP 4.48, HBA 4, HBD 1, PSA 75.73, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)C(CO)N=C(S)Nc2ccccc2)cc1
InChIKey: VQSUIPTYQCTINU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  20800 nM (pChEMBL 4.682000160217285)
Descriptors: MW 347.4, ALogP 2.39, HBA 5, HBD 4, PSA 107.99, QED 0.21
Compound (SMILES): COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: AFZZOKNCQSGICP-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 475.57, ALogP 1.61, HBA 6, HBD 2, PSA 114.04, QED 0.54
Compound (SMILES): OC(CNC1Cc2ccccc2C1)c1ccccc1
InChIKey: QRBNXCVFVJSBMW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 253.34, ALogP 2.48, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): Cc1nn(-c2nccs2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: KSDTZAWGXZOFIW-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 = 7368 nM (pChEMBL 5.130000114440918)
Descriptors: MW 340.25, ALogP 3.69, HBA 5, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(c3nc(O)cc(-c4ccccc4C)n3)CC2)c1
InChIKey: KYXCMUNPUKTMEP-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  4566 nM (pChEMBL 5.340000152587891)
Descriptors: MW 376.46, ALogP 3.49, HBA 6, HBD 1, PSA 61.72, QED 0.75
Compound (SMILES): Fc1ccc(OCCn2cc(C(=S)N3CCCCC3)c3ccccc32)cc1
InChIKey: URJMTZFKXDYQBB-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 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 382.5, ALogP 5.02, HBA 3, HBD 0, PSA 17.4, QED 0.58
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
InChIKey: QDXGAJIGONMOCL-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2370]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIKey: IOHOARZRIYTCHM-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 329.38, ALogP 2.54, HBA 5, HBD 1, PSA 81.06, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1
InChIKey: PWGHRRVRMFUAFQ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  19030 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 388.49, ALogP 2.72, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1nnc(SCC(=O)NCCC2=CCCCC2)nc1O
InChIKey: KKCOMSGKOHYASA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7221 nM (pChEMBL 5.139999866485596)
Descriptors: MW 308.41, ALogP 1.98, HBA 6, HBD 2, PSA 88, QED 0.62
Compound (SMILES): Cc1n(Cc2ccccc2)c2ccc(Cl)cc2[n+]1C.[I-]
InChIKey: KGTAWQKKTRXMAP-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 271.77, ALogP 3.48, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: KWQSUGMGNQXAJP-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.63, ALogP 3.01, HBA 6, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): CCOC(=O)/C(C#N)=C\N(C)C
InChIKey: RZEPXNTYHXGQOO-SREVYHEPSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 168.2, ALogP 0.52, HBA 4, HBD 0, PSA 53.33, QED 0.35
Compound (SMILES): O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21
InChIKey: ZDFMCUHFIYMYTO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10137 nM (pChEMBL 4.99399995803833)
Descriptors: MW 440.54, ALogP 1.23, HBA 8, HBD 6, PSA 122.72, QED 0.21
Compound (SMILES): CCOC(=O)c1ncccc1NC(=O)CC(=O)Nc1cccnc1C(=O)OCC
InChIKey: ZHCXCVVAXSHAGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 400.39, ALogP 1.8, HBA 8, HBD 2, PSA 136.58, QED 0.51
Compound (SMILES): COc1ccccc1CCNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: JAOTYSJTKIMEBR-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.46, ALogP 4.02, HBA 6, HBD 1, PSA 90.66, QED 0.42
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZRBMIWLPPDCMKU-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 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 449.92, ALogP 4.87, HBA 5, HBD 1, PSA 64.74, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCN2CCCC2=O)c2ccccc23)cc1C
InChIKey: DKBOXBUPTMSTAX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5190 nM (pChEMBL 5.284999847412109)
Descriptors: MW 478.58, ALogP 3.15, HBA 8, HBD 1, PSA 109.56, QED 0.41
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: CYNLZIBKERMMOA-AWQFTUOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.44, ALogP 2.53, HBA 6, HBD 2, PSA 80.54, QED 0.36
Compound (SMILES): CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O
InChIKey: MPHNWPSFKPHSCJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDK2 (unknown origin) using PDCE1 as substrate incubated for 30 mins by kinase-Glo reagent based luminescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.45, ALogP 2, HBA 6, HBD 1, PSA 75.02, QED 0.76
Compound (SMILES): O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: GCBSBUWOTPAJEM-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.92, ALogP 2.05, HBA 7, HBD 1, PSA 127.44, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(O)C(O)C(C)O1
InChIKey: QAFPIRVGDWNCDV-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.51, ALogP 1.06, HBA 11, HBD 5, PSA 180.05, QED 0.31
Compound (SMILES): NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1
InChIKey: MSOSOCIMUQHREW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 323.39, ALogP 3.75, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CC(C)CC(=NNC(=O)c1ccncc1)c1cc(Cl)ccc1O
InChIKey: RKYOOFYXWKNEDT-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 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 331.8, ALogP 3.62, HBA 4, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: WKVZUSXNKBVTFE-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.5, ALogP 2.27, HBA 7, HBD 2, PSA 141.86, QED 0.4
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1F
InChIKey: ACJURUXZALIFAS-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 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cc(F)c(F)cc1Cl
InChIKey: KGOLKTBKIVCBBO-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12073.67 nM (pChEMBL 4.918000221252441)
Descriptors: MW 474.88, ALogP 4.61, HBA 5, HBD 2, PSA 101.05, QED 0.41
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1
InChIKey: ZOEJHQRVPUSZPO-KJNPKWKPSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 937.17, ALogP -1.38, HBA 21, HBD 6, PSA 329.37, QED 0.02
Compound (SMILES): O=C1OC(c2ccccc2)(c2cc(Br)ccc2O)c2ccccc21
InChIKey: WPSPHXZZWGJJQK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89229 nM (pChEMBL 4.048999786376953)
Descriptors: MW 381.23, ALogP 4.62, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): NNC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: CTORJSYGWMYYMT-FMIVXFBMSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical dose response assay to identify inhibitors of Protein Arginine Deaminase 4 (PAD4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463073, AID463083, AID485272, AID488796]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.28, ALogP 1.04, HBA 4, HBD 3, PSA 97.36, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(-c4ccc(Br)cc4)o3)cc2)CC1
InChIKey: BYLAALITEUNUQC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  41097 nM (pChEMBL 4.386000156402588)
Descriptors: MW 454.37, ALogP 4.99, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): O=C(O)Cn1cnc2c(oc3ccccc32)c1=O
InChIKey: CCLZWLMZZHIGPX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of N-terminal FITC-labeled RLRGG from N-terminal AviTag/C-terminal His6-tagged HDAC6 ZnF-UBD (unknown origin) expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence polarization assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 244.21, ALogP 1.23, HBA 5, HBD 1, PSA 85.33, QED 0.73
Compound (SMILES): O=c1[nH]c(SCCc2ccccc2)nc2c1CCC2
InChIKey: HPKSJRQGNKXSTN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-8 [IC50 Assay]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.37, ALogP 2.59, HBA 3, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N(C)C)cc1
InChIKey: GWCMQHSUMBHFOV-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  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 485.58, ALogP 3.98, HBA 5, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): CCCCC(=O)Nc1cc(OCC)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1OCC
InChIKey: VGKIEZXDAPUADN-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.47, ALogP 4.77, HBA 6, HBD 2, PSA 119.8, QED 0.39
Compound (SMILES): O=C(C1CCCCN1Cc1cccc(Cl)c1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KLDKTKSMXWACNX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 477.39, ALogP 4.6, HBA 5, HBD 0, PSA 69.93, QED 0.47
Compound (SMILES): Nc1ccc2[nH]c(S)nc2c1
InChIKey: BXDMTLVCACMNJO-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  19390 nM (pChEMBL 4.711999893188477)
Descriptors: MW 165.22, ALogP 1.43, HBA 3, HBD 3, PSA 54.7, QED 0.41
Compound (SMILES): Cc1oc2c(c1C(=O)NCc1ccccn1)C(=O)c1ccccc1C2=O
InChIKey: CADVOFJDKPAHRA-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: RecA Intein Measured in Biochemical System Using Plate Reader - 2047-02_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223]
Measurement: AC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 346.34, ALogP 2.69, HBA 5, HBD 1, PSA 89.27, QED 0.62
Compound (SMILES): COc1cc(C2N(c3cc(C)on3)C(=O)C3CCCN32)cc(OC)c1OC
InChIKey: BULUOONIXRLQTL-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.41, ALogP 2.52, HBA 7, HBD 0, PSA 77.27, QED 0.8
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Cl)cc1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: OHLFDIUEZWOLJQ-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 = 68530.8 nM (pChEMBL 4.159999847412109)
Descriptors: MW 392.85, ALogP 4.6, HBA 6, HBD 2, PSA 79.52, QED 0.67
Compound (SMILES): COCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: YXYZWRXQLBKOJQ-BTJKTKAUSA-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  74.7 nM (pChEMBL 7.126999855041504)
Descriptors: MW 352.48, ALogP 3.37, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): O=C1C=CC2(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)[C@H](Sc2ccccc2O)C1
InChIKey: MVOSDBCIDUUTEH-UBFVSLLYSA-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 = 3463 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.52, ALogP 5.61, HBA 5, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(C(F)(F)F)c1
InChIKey: ROHBTCZGZVBWBB-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CSC(=Nc1ccccc1)N=C(SCc1ccccc1)N(C)C.I
InChIKey: GLYBAERSCQCHDX-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 > 92395 nM (pChEMBL 4.033999919891357)
Descriptors: MW 343.52, ALogP 4.89, HBA 3, HBD 0, PSA 27.96, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nnc(O)c3ccccc23)cc1
InChIKey: PVXUYPLWMVPQAL-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 = 5673 nM (pChEMBL 5.25)
Descriptors: MW 293.33, ALogP 2.7, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): O=C(COc1ccccc1F)Nc1nnc(-c2ccc3ccccc3c2)o1
InChIKey: LGWNRJYMCOIIBT-UHFFFAOYSA-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 (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 363.35, ALogP 4.05, HBA 5, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): CC(=O)Nc1cc(O)c2cccnc2n1
InChIKey: RKGNGARJXDQUCK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  25900 nM (pChEMBL 4.586999893188477)
Descriptors: MW 203.2, ALogP 1.29, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): O=c1c2ccc(F)cc2sn1Cc1ccccc1
InChIKey: MNOZTMKEXPKBFS-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 259.31, ALogP 3.25, HBA 3, HBD 0, PSA 22, QED 0.69
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1[S+](C)[O-]
InChIKey: GFZRDXSZLLWNGS-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 228.27, ALogP 1.2, HBA 3, HBD 1, PSA 69.59, QED 0.79
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(OC)cc2)cc1
InChIKey: VFUZYRQIHJKJET-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 465.6, ALogP 4.81, HBA 7, HBD 1, PSA 73.22, QED 0.3
Compound (SMILES): O=C(O)c1ccc(C=c2sc(=CC(=O)c3ccco3)[nH]c2=O)cc1
InChIKey: GCMGGIOYKZYJRJ-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 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 341.34, ALogP 1.22, HBA 5, HBD 2, PSA 100.37, QED 0.7
Compound (SMILES): Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccccc1
InChIKey: DUBNONWWMOUVDR-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 317.35, ALogP 2.55, HBA 5, HBD 0, PSA 56.89, QED 0.51
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCN(c2ncc(Br)cn2)CC1
InChIKey: NRFFBHDCSFXRDO-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  596 nM (pChEMBL 6.224999904632568)
Descriptors: MW 383.2, ALogP 2.48, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): Oc1ccc(C=NNC(=S)Nc2cccnc2)nc1
InChIKey: AIOMOJQIZSJNIB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  992 nM (pChEMBL 6.002999782562256)
Descriptors: MW 273.32, ALogP 1.5, HBA 5, HBD 3, PSA 82.43, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2-c2nnn[nH]2)cc1
InChIKey: UKNVSIZIZUFCOJ-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 329.75, ALogP 2.78, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): Nc1ccc2ccc(O)cc2c1
InChIKey: WSUYONLKFXZZRV-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  36720 nM (pChEMBL 4.434999942779541)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.58
Compound (SMILES): Cc1ccsc1C(=O)NNC(=O)CCN1CCN(c2ccccc2)CC1
InChIKey: CZUGZYZPJNHOOB-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4885 nM (pChEMBL 5.309999942779541)
Descriptors: MW 372.49, ALogP 2.03, HBA 5, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1Cl
InChIKey: SZFIMNUBPGVDNN-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 427.36, ALogP 5.99, HBA 5, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: GPXCSBAHAMMVSR-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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 366.49, ALogP 3.73, HBA 4, HBD 0, PSA 26.63, QED 0.64
Compound (SMILES): COc1ccc(C2Nc3cccc(F)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: WNHZIUVWNGYKMK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 525.58, ALogP 6.14, HBA 5, HBD 2, PSA 79.9, QED 0.29
Compound (SMILES): Fc1ccc2cnc(-c3ccccc3F)cc2c1
InChIKey: MLSXMYFKKPFNMG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 241.24, ALogP 4.18, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2[N+](=O)[O-])cc1
InChIKey: RXMAWDAFFXYYHI-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  31670 nM (pChEMBL 4.499000072479248)
Descriptors: MW 342.38, ALogP 3.86, HBA 4, HBD 1, PSA 89.31, QED 0.58
Compound (SMILES): CCC(=O)N1c2ccccc2CC1C(=O)NCCCN1CCN(c2ccccc2)CC1
InChIKey: IKSOFXIUUUOROE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 7132 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.56, ALogP 2.68, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccc(Cl)c(Cl)c1
InChIKey: YUGPGRJZHXNJSK-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)N1CCC2(CC1)OCCO2
InChIKey: PVZFZDHGELQGOZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.21, ALogP 3.53, HBA 5, HBD 1, PSA 69.26, QED 0.72
Compound (SMILES): c1ccc(-c2cc3c(ccc4nonc43)[nH]2)cc1
InChIKey: SQJCPBHXKBNEOP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
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: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 235.25, ALogP 3.37, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2c(C(=O)O)ccc(Cl)c2Cl)cc1
InChIKey: OYIRONGUEWJZSF-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 366.24, ALogP 5.24, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2c(C(=O)O)ccc(Cl)c2Cl)cc1
InChIKey: OVIOHOPMNMMHLL-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 340.16, ALogP 3.95, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): O=C1C(Cl)=C(NCc2ccco2)C(=O)c2ccccc21
InChIKey: HUQAZTJPZNRJDY-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  4970 nM (pChEMBL 5.303999900817871)
Descriptors: MW 287.7, ALogP 2.9, HBA 4, HBD 1, PSA 59.31, QED 0.94
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)N(C1CC1)C1CCS(=O)(=O)C1
InChIKey: BHOKUKFMHJTCFU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.51, ALogP 0.69, HBA 6, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): O=c1c(Oc2ccc(O)cc2)c(Cl)cnn1-c1ccc(F)cc1
InChIKey: WGBCOFYSMADXFB-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.72, ALogP 3.52, HBA 5, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): CSc1ccccc1NC(=O)c1ccccc1C
InChIKey: HKWBTEQOOYAVSM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.36, ALogP 3.97, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1Nc1nnc(-c2ccncc2)s1
InChIKey: XKVVTHNIBOARFW-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 318.79, ALogP 4.01, HBA 6, HBD 1, PSA 59.93, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1nccs1
InChIKey: IVSBFRVZTXHJLR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 248.26, ALogP 2.09, HBA 4, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)/C=C/N(C)C
InChIKey: HYBSAHPNXCCSOM-CMDGGOBGSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.73, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): C=C(C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: XYCHWLCLYCVEFS-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 249.77, ALogP 4.81, HBA 2, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCCO4)nc12.Cl
InChIKey: HKJCLSBFCZGBID-UHFFFAOYSA-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 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.94, ALogP 3.94, HBA 7, HBD 0, PSA 64.13, QED 0.57
Compound (SMILES): Cc1cccn2c(O)c(C(=O)NCCCN3CC(C)CC(C)C3)c(=O)nc12
InChIKey: OAMUQVQCGHFEPM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 372.47, ALogP 1.81, HBA 6, HBD 2, PSA 86.94, QED 0.78