lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: RTCICZVWOCFCPS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC(=O)OC)Cc1ccccc1
InChIKey: JSFZAZDZIONDON-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 468.55, ALogP 2.95, HBA 6, HBD 0, PSA 93.22, QED 0.42
Compound (SMILES): COc1cc(N)c2ncccc2c1OC
InChIKey: RDFZQTDLGKFDNB-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 204.23, ALogP 1.83, HBA 4, HBD 1, PSA 57.37, QED 0.76
Compound (SMILES): CCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1.[I-]
InChIKey: SKKWOFYFAZFNEG-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  676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.46, ALogP 4.8, HBA 3, HBD 1, PSA 46.23, QED 0.52
Compound (SMILES): CC(=O)c1cccc(Nc2cc(C)nc3c(C)cccc23)c1.Cl
InChIKey: KMOGKMTVPACMGJ-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 = 21390 nM (pChEMBL 4.670000076293945)
Descriptors: MW 290.37, ALogP 4.8, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Clc1nss/c1=N\C1CCC1
InChIKey: UPNAURHDTWFREQ-VURMDHGXSA-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 = 76300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 206.72, ALogP 2.31, HBA 4, HBD 0, PSA 25.25, QED 0.65
Compound (SMILES): O=C(NCCN(Cc1ccccc1)Cc1ccccc1)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
InChIKey: VGDBZXXPXMPUSW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 513.66, ALogP 4.6, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): NC(=S)NN=Cc1nccc2ccccc12
InChIKey: FQWITMQQUMTMRE-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  2028 nM (pChEMBL 5.692999839782715)
Descriptors: MW 230.3, ALogP 1.4, HBA 3, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): Cc1nccn1CC(=O)c1ccc(O)c(O)c1.Cl
InChIKey: ZAEAQYJISLWWGK-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 = 4402 nM (pChEMBL 5.360000133514404)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)CC1
InChIKey: OLRNHUWTPFMAFD-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 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.98, ALogP 2.55, HBA 7, HBD 1, PSA 74.88, QED 0.46
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(Cl)c3)c2=O)cc1
InChIKey: UUXCOHOSVVRKLO-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 363.2, ALogP 4.34, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1Cc1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ASTVTGUSSCJWHT-UHFFFAOYSA-M
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 274.39, ALogP 4.31, HBA 0, HBD 0, PSA 3.88, QED 0.63
Compound (SMILES): Cc1sc2ncnc(N3CCC(Cc4ccccc4)CC3)c2c1C
InChIKey: MGHKMOAFVBZRIF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 337.49, ALogP 4.77, HBA 4, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: PZBATUNEVLSDIG-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  4385 nM (pChEMBL 5.357999801635742)
Descriptors: MW 312.73, ALogP 3.05, HBA 4, HBD 1, PSA 89.31, QED 0.69
Compound (SMILES): CCCCOc1ccc(C(=O)NNC(=O)c2cnccn2)cc1OC
InChIKey: AZEOXJDFTQCOMZ-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 344.37, ALogP 1.74, HBA 6, HBD 2, PSA 102.44, QED 0.59
Compound (SMILES): COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: ATEMQMBWTJOFPQ-UXBLZVDNSA-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  44420 nM (pChEMBL 4.3520002365112305)
Descriptors: MW 399.4, ALogP 2.06, HBA 7, HBD 2, PSA 111.16, QED 0.52
Compound (SMILES): C=C1C(=O)C2=CC1CCC(=O)C1(C)CCC(OC(C)=O)C(C)(C)C1CC2O
InChIKey: SZAHIEIJJDKFRX-UHFFFAOYSA-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 = 5137 nM (pChEMBL 5.289999961853027)
Descriptors: MW 374.48, ALogP 3.16, HBA 5, HBD 1, PSA 80.67, QED 0.56
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1
InChIKey: UBCSCPAWALENRY-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 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.35, ALogP 4.84, HBA 6, HBD 0, PSA 56.49, QED 0.4
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)CCNC(=O)Nc1ccccc1
InChIKey: BWBWSSQSBXNODV-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 = 19996 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.86, ALogP 2.95, HBA 3, HBD 3, PSA 90.54, QED 0.68
Compound (SMILES): CC1=CC(C)(C)[N+](C)(C)c2ccccc21.[I-]
InChIKey: GIUBWFKAOPNEQN-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 202.32, ALogP 3.45, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)CC1
InChIKey: RXMROHIUYOJRSX-PTNGSMBKSA-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 378.88, ALogP 3.59, HBA 5, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCC(NC(=O)C3CCCCC3)CC2)cc1
InChIKey: AXKQCDFAHXLLOS-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 386.54, ALogP 2.85, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: FVLJONVFCYWXAG-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  34050 nM (pChEMBL 4.4679999351501465)
Descriptors: MW 386.45, ALogP 3.59, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: OMVBNGOHWAOEKO-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 = 25009 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.34, ALogP 3.28, HBA 5, HBD 3, PSA 78.79, QED 0.58
Compound (SMILES): Oc1nccc(NCc2ccco2)n1
InChIKey: PPZNKEWLJJEHRV-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 191.19, ALogP 1.39, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1
InChIKey: YPSASVMBKADWDT-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.51, ALogP 1.84, HBA 5, HBD 1, PSA 96.02, QED 0.82
Compound (SMILES): Oc1ccc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: HHMRCZQPBNEGMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 329.32, ALogP 4.02, HBA 2, HBD 2, PSA 32.26, QED 0.66
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(O)c(O)c1.Cl
InChIKey: VTSPJLHFXSMCCC-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 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 246.27, ALogP 1.74, HBA 5, HBD 2, PSA 75.35, QED 0.64
Compound (SMILES): COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: ZSGIHZIRRPTPTD-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  11200 nM (pChEMBL 4.951000213623047)
Descriptors: MW 473.64, ALogP 7.12, HBA 5, HBD 0, PSA 30.93, QED 0.27
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cn1c(=O)cnc2ccccc21
InChIKey: YKAXUOJALAKHKS-UHFFFAOYSA-N
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 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 443.3, ALogP 2.56, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@H](C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N
InChIKey: CBLCXALBXLEYGL-WZFJQBBKSA-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 549.85, ALogP 5.02, HBA 5, HBD 2, PSA 75.19, QED 0.36
Compound (SMILES): CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccccc2)c1C
InChIKey: VPCBXLDOGINCET-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 329.43, ALogP 2.95, HBA 6, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): CC1(c2ccccc2)CC(=O)N(c2ccc(NC(=O)c3ccccn3)cc2Cl)C1=O
InChIKey: VVBFAZRDUJRAAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  540 nM (pChEMBL 6.26800012588501)
Descriptors: MW 419.87, ALogP 4.21, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1Cl
InChIKey: NBFFOCQKEJRAPM-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 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.18, ALogP 4.36, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: LVGFWLWDUZRJPB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 497.98, ALogP 2.3, HBA 6, HBD 1, PSA 120.93, QED 0.68
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: QRMVOOXMPPYYII-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 433.96, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): Cc1nc2c(o1)C(=O)c1ccccc1C2=Nc1ccccc1
InChIKey: UPEHKUQHXSSQQA-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 288.31, ALogP 3.7, HBA 4, HBD 0, PSA 55.46, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(/N=c2\ssnc2Cl)c2ccccc12
InChIKey: FZQITWFDVUPISP-OWBHPGMISA-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 323.79, ALogP 4.15, HBA 6, HBD 0, PSA 68.39, QED 0.4
Compound (SMILES): COc1ccc(C(=O)C[n+]2cccc(C)c2)cc1.[Br-]
InChIKey: OIOOCRMYTOVHKV-UHFFFAOYSA-M
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  2426.02 nM (pChEMBL 5.614999771118164)
Descriptors: MW 242.3, ALogP 2.17, HBA 2, HBD 0, PSA 30.18, QED 0.61
Compound (SMILES): Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])n1
InChIKey: ZPEJDMGHIQTKJH-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 313.14, ALogP 4.18, HBA 4, HBD 0, PSA 65.26, QED 0.63
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(c2nnc(N3CCCC3=O)s2)CC1
InChIKey: DEZAGSBZPBCSPI-UHFFFAOYSA-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 419.94, ALogP 2.85, HBA 6, HBD 1, PSA 78.43, QED 0.81
Compound (SMILES): CCCN(CCC)CCN=C(S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: XPKJIMRXSNRCIV-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  298.7 nM (pChEMBL 6.525000095367432)
Descriptors: MW 415.61, ALogP 3.94, HBA 5, HBD 2, PSA 62.52, QED 0.39
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: QXEWIDXNTKOIHI-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 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 378.53, ALogP 5.05, HBA 6, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): N=c1nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: CJYMXOYAAWDJMB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.33, ALogP 3.08, HBA 4, HBD 1, PSA 41.67, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1Cl)C1CCN(C(=O)c2cccs2)CC1
InChIKey: BHBRBNNTGLXXGB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.86, ALogP 3.89, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIKey: ZLJCOCPMGGSXRR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of fire fly luciferase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.27, ALogP 3.87, HBA 4, HBD 1, PSA 53.43, QED 0.89
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1)Nc1nnc[nH]1
InChIKey: IFXMQRDDBKXIRP-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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 280.72, ALogP 2.26, HBA 4, HBD 2, PSA 79.9, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1
InChIKey: PPOMISDPKLSGEI-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 401.48, ALogP 2.68, HBA 5, HBD 0, PSA 80.75, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12)C(C)C.O=C(O)C(F)(F)F
InChIKey: FSNZVDFPHJSONN-DOPHYNLBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 4617 nM (pChEMBL 5.340000152587891)
Descriptors: MW 398.51, ALogP 2.03, HBA 4, HBD 4, PSA 99.33, QED 0.55
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12.Cl
InChIKey: LGAWIZSPXLDUOF-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 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 327.82, ALogP 3.33, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): OCCCNc1[nH]cnc2nncc1-2
InChIKey: NVGYTYGABQMFNU-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 193.21, ALogP 0.1, HBA 5, HBD 3, PSA 86.72, QED 0.6
Compound (SMILES): CSc1ccc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: JWATXLHYIHXGFN-QPJJXVBHSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69490 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 369.46, ALogP 1.27, HBA 6, HBD 1, PSA 89.54, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2O)cc1
InChIKey: GWAKUXDHTZLAHZ-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 4.599999904632568)
Descriptors: MW 303.79, ALogP 4.6, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: AZNOXTCLTNOVQK-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 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 432.5, ALogP 4.45, HBA 6, HBD 1, PSA 77.52, QED 0.44
Compound (SMILES): CC(C)Cc1ccc(C(C)CC2=CCC(CN(C)C)C2=O)cc1.Cl
InChIKey: XPGPBGPRPPCIOM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 8776 nM (pChEMBL 5.059999942779541)
Descriptors: MW 313.49, ALogP 4.46, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): OCCn1cnc2c(SCc3ccccc3)ncnc21
InChIKey: GQBCTNNUQRHJDO-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 286.36, ALogP 2.11, HBA 6, HBD 1, PSA 63.83, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)c(C)c1
InChIKey: WMSVGIPPCFCSMS-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 10719 nM (pChEMBL 4.96999979019165)
Descriptors: MW 474.58, ALogP 2.46, HBA 6, HBD 0, PSA 93.22, QED 0.55
Compound (SMILES): CCC(CO)Oc1cc(NC(=O)c2cccc(F)c2)c2ncn(C(C)C)c2c1
InChIKey: BEBZRPMBQIUXAP-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  5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.44, ALogP 4.16, HBA 5, HBD 2, PSA 76.38, QED 0.64
Compound (SMILES): Cl.c1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1
InChIKey: KDHAGHNEALDLEN-MERQFXBCSA-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 261.35, ALogP 2.79, HBA 5, HBD 1, PSA 50.95, QED 0.86
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1
InChIKey: WYWUZIBXTMJVEA-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  9630 nM (pChEMBL 5.015999794006348)
Descriptors: MW 370.36, ALogP 2.47, HBA 7, HBD 0, PSA 98.98, QED 0.33
Compound (SMILES): CCCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
InChIKey: AJYQQHRESICHPO-GOOCMWNKSA-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 (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 327.26, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C1CSC(c2cccc(F)c2)N1c1ccccc1
InChIKey: ADVJUIDVQIDDNK-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 = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 273.33, ALogP 3.6, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccccc3C(=O)O)nc2c1
InChIKey: GEIXQXHIJKRAER-UKTHLTGXSA-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 > 67504 nM (pChEMBL 4.171000003814697)
Descriptors: MW 303.32, ALogP 3.63, HBA 3, HBD 2, PSA 89.77, QED 0.72
Compound (SMILES): O=C(NCC1CC1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: QGWQIAHBCCEFCL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 11740 nM (pChEMBL 4.929999828338623)
Descriptors: MW 445.48, ALogP 3.79, HBA 7, HBD 1, PSA 111.65, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3ncccc23)cc1
InChIKey: QYZGGNVEIWCQLY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.5, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1.Cl
InChIKey: LAVAEIMNEDGORB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.38, ALogP 1.26, HBA 4, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1
InChIKey: SAICYFMPXWVKNE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 377.44, ALogP 3.02, HBA 4, HBD 1, PSA 65.64, QED 0.56
Compound (SMILES): CC(=O)OC1C(=O)OCC23CCC4(C)OC4C2OC2CC(OC(=O)C=CC=CC(=O)OCCC1C)C3(C)C21CO1
InChIKey: JDFKYDYICWYZMF-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 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 560.6, ALogP 1.95, HBA 11, HBD 0, PSA 139.49, QED 0.26
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCSCC1
InChIKey: WWPUOCDKPOJPAZ-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 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 406.47, ALogP 4.73, HBA 6, HBD 1, PSA 84.4, QED 0.53
Compound (SMILES): C=CCSc1ncccc1C(=O)NCc1ccc(C)cc1
InChIKey: HSXRKKZVOWTXQQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.41, ALogP 3.6, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1
InChIKey: ABJSWKKVFJQZOU-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  89840 nM (pChEMBL 4.046999931335449)
Descriptors: MW 406.49, ALogP 2.86, HBA 4, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCCc1cccc(F)c1
InChIKey: BTFRBFJAJOHKLN-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 358.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.41, ALogP 2.04, HBA 3, HBD 3, PSA 90.54, QED 0.71
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccccc1
InChIKey: IPYZUCJMKRNDTN-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 275.69, ALogP 3.29, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2)CC1
InChIKey: UJMSRLDUMIFPLQ-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 > 92456 nM (pChEMBL 4.033999919891357)
Descriptors: MW 526.1, ALogP 4.55, HBA 4, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): O=P1(c2ccccc2)Nc2ccccc2N1c1ccccc1
InChIKey: ZLDMLVHFHLRQIF-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  28770 nM (pChEMBL 4.540999889373779)
Descriptors: MW 306.31, ALogP 4.77, HBA 1, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(Nc1cccc(F)c1)C1CCCN(c2cnccn2)C1
InChIKey: YMMWBVRGOPHIIE-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  5410 nM (pChEMBL 5.267000198364258)
Descriptors: MW 300.34, ALogP 2.47, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Fc1ccc(CC2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: FQXIJWLEUWLGQQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 327.43, ALogP 4.29, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): O=C(N/C(=C/c1cccs1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: HEUVVUFXJGEDOZ-QGOAFFKASA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.43, ALogP 4.55, HBA 3, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): CC12CCC(C(=O)N(NC(=O)c3ccc(O)cc3)C1=O)C2(C)C
InChIKey: LHDRPJWEWZGBQA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.36, ALogP 1.85, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccc(C(=O)NCCN(Cc3ccccc3)C(C)C)c2)cc1
InChIKey: XBJAWYVIDNWBOP-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: CAWORSVLCPAQSL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 345.8, ALogP 4.21, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C1CCCC2=C1C(c1cccc(C(F)(F)F)c1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: QGQMIHWPNDPNKR-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 = 16771.7 nM (pChEMBL 4.78000020980835)
Descriptors: MW 426.4, ALogP 4.97, HBA 6, HBD 2, PSA 79.52, QED 0.61
Compound (SMILES): Cc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: LMOPYYKFCHEDHC-UHFFFAOYSA-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 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 416.57, ALogP 4.99, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: RSJCLBCJNULLEY-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  71940 nM (pChEMBL 4.14300012588501)
Descriptors: MW 417.53, ALogP 2.81, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C1C(CO)=C(CO)C(=O)c2c(O)ccc(O)c21
InChIKey: VEVHOMZSENWUED-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 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 250.21, ALogP -0.24, HBA 6, HBD 4, PSA 115.06, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIKey: QPTXRNYONDDBEL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.7, ALogP 3.6, HBA 3, HBD 0, PSA 43.37, QED 0.85
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)cc2)CC1
InChIKey: NAVODTIWKOIFKW-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human PDI expressed in Escherichia coli assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.51, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): COc1ccc(Oc2c(Br)cnn(-c3ccccc3)c2=O)cc1
InChIKey: OHBGTBUHLJEXMH-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 373.21, ALogP 3.8, HBA 5, HBD 0, PSA 53.35, QED 0.7