lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIKey: JRPKYIYDDOJWRN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 4.09, HBA 6, HBD 0, PSA 64.85, QED 0.59
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(-c2ccc(C)c3ccccc23)n1
InChIKey: LIWOXBCDGXLZQJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.46, ALogP 5.15, HBA 3, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1
InChIKey: ONRFVSQOYPNMKO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.34, ALogP 2.86, HBA 4, HBD 1, PSA 68.54, QED 0.89
Compound (SMILES): Fc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1
InChIKey: FJEQSNOGJXPASP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 275.67, ALogP 2.52, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): COc1ccc(C2=NCC(CSc3nccc(O)n3)S2)cc1
InChIKey: XZTQIQNTQMAHRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.44, ALogP 2.85, HBA 7, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)c2cnccn2)n1
InChIKey: AKHIEAVJDMFXPW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 220.26, ALogP 1.49, HBA 5, HBD 1, PSA 67.77, QED 0.83
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: MATDNLPOOICNFI-BQYQJAHWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.18, ALogP 4.51, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1
InChIKey: CHMQQIFPOIZPIJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Inhibition of full length LRH1 transfected in HEK293T cells incubated for 20 hrs by luciferase reporter assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 388.9, ALogP 3.02, HBA 5, HBD 1, PSA 61.34, QED 0.88
Compound (SMILES): Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey: KBSPJIWZDWBDGM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 4.89, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): Cn1c(/C=C(\C#N)C(N)=S)ccc1-c1ccc(Br)cc1
InChIKey: TXUBQPFWUJOVLN-DHZHZOJOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.25, ALogP 3.65, HBA 3, HBD 1, PSA 54.74, QED 0.52
Compound (SMILES): O=C1c2ccccc2NC2CCCCCN12
InChIKey: KNPFCIQCLDTMEY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.28, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: QPRRJLSXXQCRNJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 298.3, ALogP 1.64, HBA 3, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2ccco2)s1
InChIKey: AZCQNYUYYYCTAH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.32, ALogP 2.12, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1
InChIKey: SISPEBJQFYTMFV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.42, ALogP 4.73, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(COc3ccccc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: IWXLJIBQPYRLHH-UHFFFAOYSA-M
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 435.59, ALogP 5.05, HBA 4, HBD 0, PSA 44.34, QED 0.39
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: TUNRSMOJVCXESH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.48, ALogP 4.02, HBA 4, HBD 2, PSA 88.26, QED 0.51
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: PVWLWZXQPXYFNT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 443.28, ALogP 3.17, HBA 6, HBD 1, PSA 115.61, QED 0.52
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C(c1cccc(O)c1)C1C(=O)N(c2ccc(C)c(C)c2)N=C1C
InChIKey: XRRUMWXHOCJKPC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 508.62, ALogP 5.79, HBA 5, HBD 1, PSA 85.57, QED 0.47
Compound (SMILES): CCCOc1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: NLKCZKNZIAJHCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.41, ALogP 4.64, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): Cc1oc(-c2cccc3ccccc23)nc1CN1CCN(c2ncnc3ccccc23)CC1
InChIKey: LQILTFSJNUBKIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.53, ALogP 5.07, HBA 6, HBD 0, PSA 58.29, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)C[S+]3[O-])cc1
InChIKey: DXWGDMHPMWXQOX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 4.13, HBA 4, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1OCC
InChIKey: OIJQVHJDZUDXCL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.31, ALogP 3.79, HBA 6, HBD 0, PSA 70.52, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC3CCCCC3)ccc12
InChIKey: OVYJLQGRKUOMMA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.43, ALogP 3.78, HBA 5, HBD 1, PSA 77.77, QED 0.54
Compound (SMILES): CCOC(=O)C1(C)C=C(Nc2ccc(O)cc2)C(=O)N1c1ccc(O)cc1
InChIKey: GQTKDEAAWUJLJN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.39, ALogP 2.76, HBA 6, HBD 3, PSA 99.1, QED 0.55
Compound (SMILES): Cc1ccccc1N1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1
InChIKey: ODKPRIUYEYROGE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 615.09 nM (pChEMBL 6.210000038146973)
Descriptors: MW 418.93, ALogP 4.16, HBA 6, HBD 0, PSA 50.08, QED 0.5
Compound (SMILES): COc1cc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1OC
InChIKey: KORNZWXYQMBINC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.55, ALogP 4.43, HBA 7, HBD 2, PSA 99.03, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(OCCCC(=O)NC2=NCCS2)cc1
InChIKey: IXMAETAZRNHAQE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.46, ALogP 3.36, HBA 4, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIKey: NEHJFOPARPPIAW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 stably expressed in CHO cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 269.3, ALogP 2.87, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Br.COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccc(F)cc3)cs2)cc1OC
InChIKey: KBHWWBGJCKYLMT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 465.58, ALogP 6.38, HBA 7, HBD 0, PSA 46.95, QED 0.33
Compound (SMILES): O=C(N/C=C/c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: AYTTXZYKBASJOI-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.74, ALogP 4.13, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C(COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2)NCc1ccccn1
InChIKey: NUKDLVFRVXPFCP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.44, ALogP 3.44, HBA 5, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1
InChIKey: HEZZPMQOAKEGTL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.48, ALogP 2.98, HBA 7, HBD 1, PSA 91.56, QED 0.83
Compound (SMILES): COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c2ccccc21
InChIKey: KIMJYSXULFQDAT-WOJGMQOQSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 433.42, ALogP 2.49, HBA 7, HBD 1, PSA 106.94, QED 0.38
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O
InChIKey: FSRLGULMGJGKGI-BTJKTKAUSA-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 = 65074 nM (pChEMBL 4.190000057220459)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): Cc1ccc(CNc2ccc(N3CCOCC3)cc2)s1
InChIKey: YCUBHDYSYDELMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.42, ALogP 3.51, HBA 4, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCNC(C)=O)n2C
InChIKey: JTMRPFNQGDZVLT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.42, ALogP 2.51, HBA 5, HBD 2, PSA 85.25, QED 0.7
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)CC1
InChIKey: ZGFRLIQCUMEASM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.5, ALogP 2.01, HBA 9, HBD 0, PSA 95.87, QED 0.49
Compound (SMILES): O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NCc1ccc2c(c1)OCO2
InChIKey: WQNRABNOJWBXPJ-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.54, ALogP 2.98, HBA 7, HBD 1, PSA 66.93, QED 0.64
Compound (SMILES): CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1
InChIKey: XCQKFTQTKIEUQP-UHFFFAOYSA-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 409.51, ALogP 4.45, HBA 7, HBD 0, PSA 70.15, QED 0.5
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1
InChIKey: ISTGQNRMZMFSHG-MDWZMJQESA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  36710 nM (pChEMBL 4.434999942779541)
Descriptors: MW 330.34, ALogP 2.56, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): CCC(C)n1nccc1NC(=O)C(C)OC(=O)c1cc2ccccc2[nH]1
InChIKey: QSZHHNXGGHJIIS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 3.52, HBA 5, HBD 2, PSA 89.01, QED 0.66
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1
InChIKey: IPUWCNZNSVCKTI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.83, ALogP 4.47, HBA 2, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SKOCCRDVSSOREC-LSSIHSGASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 11408 nM (pChEMBL 4.940000057220459)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): O=C(O)c1cc(Cl)c2ccccc2c1O
InChIKey: XRWGZDGUXYNIOS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.63, ALogP 2.9, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: VQWSUALZZALCIX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.32, ALogP 5.61, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc2oc3ccccc3c2c1
InChIKey: KJXBABZUGIPKNH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.41, ALogP 4.16, HBA 5, HBD 1, PSA 77.77, QED 0.58
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: SXDUHUMRKPMSOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.41, ALogP 5.24, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): c1ccc2c3nc[nH]c(N4CCN(C5CCCCC5)CC4)c-3nc2c1
InChIKey: AWKSLSFSATUADS-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  40460 nM (pChEMBL 4.39300012588501)
Descriptors: MW 335.46, ALogP 3.52, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1-c1c(C2Oc3cc(O)cc(O)c3CC2O)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1
InChIKey: CTVAVEOYQKVFFY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 762.63, ALogP 3.47, HBA 18, HBD 14, PSA 327.98, QED 0.09
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)cc1OC
InChIKey: QWTBMWLGTUEWKB-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.37, ALogP 4.17, HBA 5, HBD 0, PSA 47.48, QED 0.81
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(O)nc2c1
InChIKey: GDNUJPNWYMOAML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498.54, ALogP 4.12, HBA 10, HBD 1, PSA 111.56, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc(Cc2cc([N+](=O)[O-])c3cccnc3c2O)c(O)c2ncccc12
InChIKey: IDLYRQLIMDZRHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.33, ALogP 3.6, HBA 8, HBD 2, PSA 152.52, QED 0.39
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc3c(s2)CCC(C)C3)nc1C
InChIKey: UXLGMFOQRQCWAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 99.6 nM (pChEMBL 7)
Descriptors: MW 364.49, ALogP 4.07, HBA 6, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)o1
InChIKey: HFBPGPCQLGTIFM-QPEQYQDCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.25, ALogP 2.75, HBA 4, HBD 1, PSA 84.58, QED 0.68
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: HXPQYHOOPMSIGW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.81, ALogP 3.45, HBA 6, HBD 1, PSA 89.75, QED 0.75
Compound (SMILES): CN(C(=O)c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)C1CCCCC1
InChIKey: YQBQRLSOGADWQO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5563 nM (pChEMBL 5.25)
Descriptors: MW 436.92, ALogP 4.49, HBA 5, HBD 0, PSA 97.59, QED 0.51
Compound (SMILES): COc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)cc1OC
InChIKey: LNNUEUIEHHLWCO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.46, ALogP 3.31, HBA 6, HBD 2, PSA 74.59, QED 0.8
Compound (SMILES): Nc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1
InChIKey: KFGOPSIKNJTUSU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.58, ALogP 4.02, HBA 8, HBD 2, PSA 97.97, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccco3)n2)cc1
InChIKey: JWUXDKXSUBASKG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.41, ALogP 2.83, HBA 8, HBD 2, PSA 124.17, QED 0.47
Compound (SMILES): CCn1cnc2cc(NCc3ccc(N(C)C)cc3)ccc21
InChIKey: GOXXBXMODVWPKM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.4, ALogP 3.73, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CCCCN1C(C(=O)c2ccccc2)=C(OC(C)=O)c2ccccc2S1(=O)=O
InChIKey: MYTKUIALGFSFCU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.47, ALogP 3.61, HBA 5, HBD 0, PSA 80.75, QED 0.55
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc2CC1)c1ccc2c(c1)OCCO2
InChIKey: CEIWTDURXPDQPR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 3.13, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCOCC1
InChIKey: CSLOXHWEWVCGJC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.97, ALogP 3.43, HBA 7, HBD 0, PSA 55.32, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc3ccccc3n3nnnc23)cc1
InChIKey: DICLPMMPIVWXCX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 261.29, ALogP 2.65, HBA 5, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): CC(C)(C)CC(C)(C)c1cc(O)c(O)c(CN2CCCCC2)c1
InChIKey: RTSMCCDWYFYEBH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.49, ALogP 4.8, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): c1ccc(-n2c(-c3cccs3)nc3nc4ccccc4nc32)cc1
InChIKey: KMIBEKOGGIPZTR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.4, ALogP 4.7, HBA 5, HBD 0, PSA 43.6, QED 0.47
Compound (SMILES): O=C1CC(c2ccccc2)c2cc(O)ccc2O1
InChIKey: CTYPLGFAIKYKIV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.26, ALogP 2.83, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCc3cccnc3)n2)cc1
InChIKey: WJWDTOQCLKWEQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 360.34, ALogP 4.18, HBA 5, HBD 1, PSA 59.93, QED 0.74
Compound (SMILES): COc1cccc(-n2c(SCC(=O)NC3CCCCC3)nc3nnc(C)c-3c2N)c1
InChIKey: UAPHTKXJTXNWGI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.55, ALogP 3.21, HBA 8, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1
InChIKey: VVEACGVMMHJALJ-VAWYXSNFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.33, ALogP 3.7, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCN1CCOCC1
InChIKey: IVVTYJWBIJOMGI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 65406 nM (pChEMBL 4.179999828338623)
Descriptors: MW 402.52, ALogP 3.56, HBA 6, HBD 1, PSA 67.87, QED 0.72
Compound (SMILES): Cc1cc(O)nc(SCc2nc3ncccn3c2Br)n1
InChIKey: PCAJUEPABCGDBG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.22, ALogP 2.59, HBA 7, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): Cc1cccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1
InChIKey: TWYIZGPYZAVPMR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.41, ALogP 4.15, HBA 7, HBD 2, PSA 147.72, QED 0.44
Compound (SMILES): C(=C/c1ccccc1)\CSc1nnc(-c2ccncc2)n1Cc1ccco1
InChIKey: RVJUHENLPLOUPV-VMPITWQZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.47, ALogP 4.79, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3ccccc3)SC2)c1C
InChIKey: HKZRQNAKIFHTMK-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 356.45, ALogP 3.73, HBA 6, HBD 2, PSA 78.84, QED 0.82
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C
InChIKey: JACKYUMEEKLYDF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.39, ALogP 3.17, HBA 5, HBD 0, PSA 70.82, QED 0.63
Compound (SMILES): CCO.Cc1nn(-c2ccccn2)c2c1C(c1ccsc1)C1=C(O)CCCC1=N2
InChIKey: CURHEEGOOQAQFE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.46, ALogP 4.85, HBA 6, HBD 1, PSA 63.3, QED 0.71
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)c1
InChIKey: QODORGMQBDYQAY-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14542
Assay: Inhibition of human ENT2 transfected in nucleoside transporter-deficient pig PK-15 cells assessed as inhibition of [3H]-uridine uptake by liquid scintillation counter analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.47, ALogP 2.97, HBA 7, HBD 2, PSA 83.2, QED 0.69
Compound (SMILES): CN(C)c1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIKey: PHNKKLDMLMQQKH-PKNBQFBNSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10167 nM (pChEMBL 4.989999771118164)
Descriptors: MW 257.29, ALogP 2.79, HBA 4, HBD 0, PSA 51.31, QED 0.62
Compound (SMILES): CN1CCCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: VWJAYGIZVFLNFB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.21, ALogP 3.13, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)s2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: VPGYUBSMDLWNDD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): OCCCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1cccs1)N2
InChIKey: FRMVANCOFLWPPG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.88, ALogP 3.97, HBA 6, HBD 2, PSA 62.97, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)C4CCCO4)cc3)nc2c1
InChIKey: LAIWVHLQXOQFKD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.38, ALogP 3.66, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1
InChIKey: CELUMUVSSNCHHJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.4, ALogP 2.63, HBA 7, HBD 0, PSA 79.01, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1
InChIKey: LUQOFXNIKAEUIY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.48, ALogP 3.16, HBA 5, HBD 1, PSA 84.3, QED 0.71
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: OLCWIBVMBYHQCI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.38, ALogP 3.38, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)N3CCCC3)c3ccccc3n2)cc1
InChIKey: BYWDWBUWNIPNSR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.44, ALogP 3.69, HBA 5, HBD 0, PSA 68.73, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)OC(C)(C)OC1=O
InChIKey: YCVJURGFNFNXHM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.33, ALogP 1.81, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(-n2cnnc2)ccc1Cl
InChIKey: BJMCWNFGTOXTLN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.94, ALogP 5.76, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): CCCCN(CC)CCCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: MBKLKGGOYNYQAP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as inhibition of DNA pairing using [32P]-ssDNA by measuring D-loop formation incubated for 15 mins by gel electrophoresis method
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 456.7, ALogP 4.5, HBA 5, HBD 2, PSA 47, QED 0.24
Compound (SMILES): N#CSCC(=O)c1cccc2ccccc12
InChIKey: VXWSXLFEJJRUIT-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 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 227.29, ALogP 3.24, HBA 3, HBD 0, PSA 40.86, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1
InChIKey: FYGLIUBZOQDEEN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.36, ALogP 3.09, HBA 6, HBD 1, PSA 94.07, QED 0.58