lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KBQUGQKOZBTLIO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.58, ALogP 5.8, HBA 7, HBD 2, PSA 88.59, QED 0.29
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\C=C1/N(C)c2ccccc2C1(C)C
InChIKey: VANSFRDHZRBRTF-DFCWUNANSA-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 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 357.46, ALogP 4.65, HBA 3, HBD 0, PSA 35.91, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(c4nc5ccccc5o4)CC3)sc2C)cc1
InChIKey: ZAALKEVYFJJSSL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 448.55, ALogP 5.12, HBA 7, HBD 1, PSA 80.49, QED 0.46
Compound (SMILES): CCCc1c(CC)c(=N)c2ccccc2n1C.I
InChIKey: PRRGYAMUBWMGTB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.34, ALogP 3.17, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1nc(-c2ccc(C(F)(F)F)cc2)oc1O
InChIKey: IKOYWCSTYAXJCF-GDNBJRDFSA-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 370.33, ALogP 5.71, HBA 4, HBD 1, PSA 58.62, QED 0.63
Compound (SMILES): Cl.O=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: WMFCAUNCGGQQJO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.83, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccccc1
InChIKey: GHIIANVHNHRYIX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.39, ALogP 4.23, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: NFMXLMWDGJITBD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.36, ALogP 2.24, HBA 7, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): Cc1cc(N)c(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C
InChIKey: FXCXWBBKCSNAPQ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.35, ALogP 1.23, HBA 6, HBD 1, PSA 74.95, QED 0.69
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: PTHOVBVFVQLMGA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.24, ALogP 5.36, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): Cc1nc2nc(-c3ccccc3)nn2c(O)c1Cc1ccccc1
InChIKey: KGHVEUDPOYMSMG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.36, ALogP 3.4, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): [O-][N+]1=CC(c2cc3ccccc3o2)=[N+]([O-])C2CCCCC21
InChIKey: PEQPGPBZDAYBSK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.31, ALogP 2.64, HBA 3, HBD 0, PSA 65.28, QED 0.6
Compound (SMILES): O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1ccco1
InChIKey: QKPZFMVTSNNDIS-XFFZJAGNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 8349 nM (pChEMBL 5.079999923706055)
Descriptors: MW 289.67, ALogP 3.49, HBA 5, HBD 1, PSA 76.47, QED 0.73
Compound (SMILES): O=C1/C(=C/N(C(=O)c2ccco2)c2ccc(Cl)cc2)Sc2ccccc21
InChIKey: YIJRSDWBIRIQQS-PDGQHHTCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.84, ALogP 5.41, HBA 4, HBD 0, PSA 50.52, QED 0.57
Compound (SMILES): CCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C
InChIKey: GGVNEIPBUXHWIQ-UXBLZVDNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.39, ALogP 2.61, HBA 4, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): CCCCn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: BYQIJYYJOGNQNF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.51, ALogP 3.02, HBA 8, HBD 1, PSA 96.49, QED 0.75
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)C(C)(C)c2ccccc21
InChIKey: LZDQKUCBJSPLPJ-YBEGLDIGSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.36, ALogP 3.23, HBA 7, HBD 0, PSA 102.89, QED 0.34
Compound (SMILES): Cc1sc2ncnc(NCC(c3ccco3)N(C)C)c2c1C.O=C(O)C(=O)O
InChIKey: UACOTZKZONUQMJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.43, ALogP 3.62, HBA 6, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1O
InChIKey: PNJIZAARSJFIJX-VQHVLOKHSA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.13, ALogP 5.28, HBA 3, HBD 1, PSA 49.66, QED 0.53
Compound (SMILES): c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIKey: MOVDKHAIOCRVHH-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.38, ALogP 4.51, HBA 4, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1[N+](=O)[O-]
InChIKey: FQHLMXHNMDYRBH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.37, ALogP 2.41, HBA 9, HBD 0, PSA 142.5, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1
InChIKey: WYMDXXSMQXLDSI-FOCLMDBBSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 415.3, ALogP 3.6, HBA 5, HBD 1, PSA 85.36, QED 0.73
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: XWSTXMJMXOVOBY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.73, ALogP 4.13, HBA 2, HBD 0, PSA 21.48, QED 0.64
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIKey: PBFBIRXVBJCHBB-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 386.43, ALogP 2.45, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): COc1ccc2c(C#N)c3ccccn3c2c1
InChIKey: XFTUIYAMZMOGOC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 222.25, ALogP 2.97, HBA 3, HBD 0, PSA 37.43, QED 0.63
Compound (SMILES): Nc1ccc(-c2cnc(-c3ccc(N)cc3)nc2)cc1
InChIKey: LJQRDZHDYMOIIO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.32, ALogP 2.98, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): COc1ccccc1OCCCCCc1c(C)n[nH]c1C
InChIKey: RLBDOCZNVOPWMH-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.39, ALogP 3.83, HBA 3, HBD 1, PSA 47.14, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nc3ccccc3n2CCC#N)cc1
InChIKey: LBWBFOYVXRZDJB-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 353.45, ALogP 3.27, HBA 5, HBD 0, PSA 75.75, QED 0.68
Compound (SMILES): Cn1c(-c2ccccc2)c(C(=O)CCl)c2ccccc21
InChIKey: HOAGPQCXLQZDIU-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 283.76, ALogP 4.27, HBA 2, HBD 0, PSA 22, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1
InChIKey: BOKPCMPHEOIMDY-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.53, ALogP 4.3, HBA 5, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): O=C(O)Cn1ncc2c1-c1ccoc1CC2
InChIKey: FEDGGMFZXHXBQS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.21, ALogP 1.33, HBA 4, HBD 1, PSA 68.26, QED 0.83
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: FYCIQBOMCRHYKQ-ZHACJKMWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.33, ALogP 2.75, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): COC(=O)CSc1nc(-c2cccs2)ccc1C#N
InChIKey: MDESTVZURZNPFN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.37, ALogP 2.95, HBA 6, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): COc1ccc(N2CCC(CNC(=O)Nc3cccc(OC)c3)C2)cc1
InChIKey: RRSBWYYYFZOZCR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.44, ALogP 3.35, HBA 4, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): CCc1ccc(C2=CC(c3cc(Br)ccc3F)n3ncnc3N2)cc1
InChIKey: FOSVNSLAKJXTLM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.27, ALogP 4.8, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): C=CCSC1=N/C(=C\c2cc(OC)c3c(c2)OCO3)C(=O)S1
InChIKey: ABLYHHAPJOFYQH-YHYXMXQVSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.41, ALogP 3.31, HBA 7, HBD 0, PSA 57.12, QED 0.62
Compound (SMILES): O=C(O)CCCNc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: BBPLHURIVUXONI-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 463.49, ALogP 3.66, HBA 8, HBD 2, PSA 114.13, QED 0.41
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIKey: LURWMMNYAXSHCC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 471.86, ALogP 6.57, HBA 6, HBD 2, PSA 133.84, QED 0.17
Compound (SMILES): CCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: YDFHMUWZGLTUIG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2c(Cl)cccc12
InChIKey: BOBHPMQFFUSAAV-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 412.96, ALogP 5.17, HBA 3, HBD 2, PSA 48.49, QED 0.56
Compound (SMILES): O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CC1
InChIKey: RUHKUMNBAQATRC-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8923 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.79, ALogP 2.91, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccco2)C(=O)C1
InChIKey: BNCSYKIUCWOUQF-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.43, ALogP 4.14, HBA 5, HBD 1, PSA 84.58, QED 0.82
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1
InChIKey: NLTIXGLRVWLYBW-QBFSEMIESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 3.06, HBA 5, HBD 1, PSA 78.08, QED 0.75
Compound (SMILES): Cc1csc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)n1
InChIKey: FMKRJNAUBWDCBD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.5, ALogP 4.62, HBA 7, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(CC(C)=O)c1.[Br-]
InChIKey: KWEWDGNEURPFPF-UHFFFAOYSA-M
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 = 2863 nM (pChEMBL 5.539999961853027)
Descriptors: MW 349.58, ALogP 5.85, HBA 2, HBD 0, PSA 25.88, QED 0.26
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1cccs1
InChIKey: CXMHGIYHKMJHHG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.35, ALogP 4.14, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NCc2ccco2)cc1OC
InChIKey: FMVHAGUQTUMFND-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 444.47, ALogP 3.08, HBA 8, HBD 2, PSA 116.1, QED 0.49
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: RNLZAADJRHQFIJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.4, ALogP 2.48, HBA 9, HBD 2, PSA 138.16, QED 0.47
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCCCC4)ccc3n2)CC1
InChIKey: XSOOUJWKXLJQDS-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 397.59, ALogP 3.87, HBA 4, HBD 1, PSA 34.64, QED 0.79
Compound (SMILES): CCCOc1cccc(-c2cc(-c3nnc(S)n3CC)c3ccccc3n2)c1
InChIKey: CNWLSQHCOWUMBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.51, ALogP 5.26, HBA 6, HBD 1, PSA 52.83, QED 0.46
Compound (SMILES): Cc1nc(N2CCOCC2)c2cc(-c3ccccc3)sc2n1
InChIKey: FSMZEHQTYAMEMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.41, ALogP 3.5, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1C
InChIKey: FYKUTQMGKSGWBF-MKMNVTDBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.34, ALogP 2.4, HBA 6, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1ccccn1
InChIKey: SZZMIYAAGIQGBO-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 273.29, ALogP 3.08, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cccn2c1nc(=S)n2C(=O)c1ccco1
InChIKey: WNIUKJQZBCDFAN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 259.29, ALogP 2.46, HBA 6, HBD 0, PSA 52.44, QED 0.63
Compound (SMILES): COc1cccc(-c2nc3ccccc3s2)c1
InChIKey: HROHCTACUYNNLZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.32, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)c1ccco1
InChIKey: ULJSXEUIQRCYRN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.36, ALogP 5.48, HBA 3, HBD 1, PSA 51.47, QED 0.54
Compound (SMILES): O=C(O)CSc1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12
InChIKey: IXYRAQRWNWECSO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 506.54, ALogP 4.83, HBA 8, HBD 2, PSA 108.97, QED 0.25
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCCC1
InChIKey: NMSVMZREQJGTQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.37, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1
InChIKey: NLPLVUBYNFRJNT-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.28, ALogP 3.11, HBA 3, HBD 1, PSA 69.12, QED 0.79
Compound (SMILES): Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1
InChIKey: MXUJAKDFMUGPHN-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.37, ALogP 3.63, HBA 5, HBD 1, PSA 89.25, QED 0.73
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2NC1(C)C
InChIKey: YSEKLCDNLDWBCX-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 563.68, ALogP 3.99, HBA 12, HBD 1, PSA 117.23, QED 0.42
Compound (SMILES): COc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCCCC3)c(O)nc2c1
InChIKey: BYYUZGUAGYIVFW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.54, ALogP 3.95, HBA 8, HBD 1, PSA 89.19, QED 0.48
Compound (SMILES): OC(CNCCc1ccc(C(F)(F)F)cc1)COc1ccc2ccccc2c1
InChIKey: ZVBOWQHDIGYEQB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.42, ALogP 4.43, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): CCOC(=O)c1c(N=C(S)N2CCCCC2)sc2c1CCN(C(=O)OCC)C2
InChIKey: OQPVBCGGPSUTIR-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 = 3644 nM (pChEMBL 5.440000057220459)
Descriptors: MW 425.58, ALogP 3.84, HBA 6, HBD 1, PSA 71.44, QED 0.34
Compound (SMILES): COc1ccccc1Oc1cc(C#N)c(C#N)cc1-n1nnc2ccccc21
InChIKey: ZDUPMKPVDRTDCV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 367.37, ALogP 3.96, HBA 7, HBD 0, PSA 96.75, QED 0.54
Compound (SMILES): O=C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
InChIKey: MCYPSFONYBCDGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.39, ALogP 3.95, HBA 4, HBD 0, PSA 45.56, QED 0.73
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1nccs1
InChIKey: BLZSQODEQZHCBS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.31, ALogP 3.01, HBA 6, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): O=C(c1cccs1)N(Cc1nc(O)c2c3c(sc2n1)CCCC3)C1CCCC1
InChIKey: NJEJDNRNKBBJNL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.57, ALogP 4.92, HBA 6, HBD 1, PSA 66.32, QED 0.66
Compound (SMILES): COc1ccc(CCN2CC(C#N)=C3c4cc(OC)c(OC)cc4CCN3C2)cc1OC
InChIKey: LRTFSDHNKIQGKS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.52, ALogP 3.33, HBA 7, HBD 0, PSA 67.19, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccco1
InChIKey: PPGODFBSZQYZCY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.4, ALogP 2.24, HBA 5, HBD 2, PSA 66.74, QED 0.84
Compound (SMILES): Cn1c(C(=O)N2CCc3ccccc3C2)cc2c(=O)n3ccccc3nc21
InChIKey: MXEYKZCVFLSIEZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 2.38, HBA 5, HBD 0, PSA 59.61, QED 0.52
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIKey: BWSDYKXKOONUOR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 382.42, ALogP 3.61, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1
InChIKey: LSIJVGVQXDFLSS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 490.4, ALogP 6.14, HBA 4, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): O=c1cc(CN2CCN(c3ccc(O)cc3)CC2)nc2scc(-c3ccccc3)n12
InChIKey: GRHHVJNBLUNOKZ-UHFFFAOYSA-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  10490 nM (pChEMBL 4.979000091552734)
Descriptors: MW 418.52, ALogP 3.45, HBA 7, HBD 1, PSA 61.08, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cc[nH]n2)s1
InChIKey: LADJOTIRVFRCJJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 17535 nM (pChEMBL 4.760000228881836)
Descriptors: MW 240.2, ALogP 1.95, HBA 6, HBD 1, PSA 114.96, QED 0.65
Compound (SMILES): CC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: VNUHGJFWJAIONI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.36, ALogP 3.38, HBA 5, HBD 2, PSA 105.36, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: JENMTPUZLVWREN-VMPITWQZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.74, ALogP 2.88, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=C(NCCn1ccc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QMGDYINHVGUQDW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 411.53, ALogP 3.25, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIKey: CILQBPPLINUZPV-VAWYXSNFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 261.32, ALogP 4.07, HBA 2, HBD 0, PSA 22, QED 0.51
Compound (SMILES): CC1=CC2=C(OC1N(C)C)c1cccc3cccc(c13)C2=O
InChIKey: IIJYHLHWHGZFRM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.35, ALogP 3.61, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIKey: PBJSJIHPYMKYDU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.52, ALogP 4.13, HBA 6, HBD 0, PSA 62.47, QED 0.37
Compound (SMILES): CCCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1
InChIKey: KSXMCLNVFPZRBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.43, ALogP 3.15, HBA 6, HBD 1, PSA 81.93, QED 0.83
Compound (SMILES): CCC(=O)N(CC)C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: XRYIHYRFQLWYSS-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 273.29, ALogP 2.09, HBA 4, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): Oc1c2c(nc3cc(-c4ccccc4Cl)nn13)CCS2
InChIKey: FKJOTFPQZUSRBE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.77, ALogP 3.4, HBA 5, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(F)c1)C2=O
InChIKey: MVRDLZWEDOVUGH-BQYQJAHWSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 310.28, ALogP 2.24, HBA 4, HBD 1, PSA 80.47, QED 0.52
Compound (SMILES): Cc1cccn2cc(-c3ccccc3)nc12
InChIKey: CZYPXIUACURBEQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.26, ALogP 3.31, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc5ccccc5o4)cs3)cc2)CC(C)O1
InChIKey: XBLLCQYFZUQTGB-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.6, ALogP 4.61, HBA 7, HBD 1, PSA 101.74, QED 0.43
Compound (SMILES): CCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
InChIKey: PETCLLRIGWVYDA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.47, ALogP 2.9, HBA 6, HBD 2, PSA 104.11, QED 0.57
Compound (SMILES): CSc1nc(S)c2[nH]c(S)nc2n1
InChIKey: JSAISLSAHDZRIP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.34, ALogP 1.65, HBA 6, HBD 3, PSA 54.46, QED 0.3
Compound (SMILES): CCCCN(C)CCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: PLDIODHPPFBNBO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.62, ALogP 3.15, HBA 7, HBD 1, PSA 99.89, QED 0.34
Compound (SMILES): C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: ANHRPXJSXCDUNL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.51, ALogP 3.06, HBA 8, HBD 2, PSA 111.28, QED 0.37
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccccc2)c1=N
InChIKey: OEHOBSFVOCYHDI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.5, ALogP 3.02, HBA 6, HBD 2, PSA 92.25, QED 0.37