lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: ABBWFJBOLZKJER-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.33, ALogP 2.78, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CC(C)(C)NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: BBWLSPFWAMRANH-ZRDIBKRKSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 302.33, ALogP 2.56, HBA 4, HBD 2, PSA 84.48, QED 0.85
Compound (SMILES): Brc1c(OCCOCCn2cncn2)ccc2ccccc12
InChIKey: KCQGBTCHVAMYBE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.23, ALogP 3.29, HBA 5, HBD 0, PSA 49.17, QED 0.61
Compound (SMILES): CCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C
InChIKey: QFYDDROSHRTDOX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.55, ALogP 4.84, HBA 7, HBD 0, PSA 70.03, QED 0.22
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCCC3)cc12
InChIKey: YDKPMKQHYNYZED-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.52, ALogP 3.11, HBA 5, HBD 1, PSA 74.77, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)c2ccc(COc3ccccc3Cl)o2)no1
InChIKey: QHNGSCPYIGFUDA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.74, ALogP 4.06, HBA 5, HBD 1, PSA 77.5, QED 0.76
Compound (SMILES): CC(C)NC(=O)C1CCN(C2CCN(Cc3nc(C(C)C)cs3)CC2)CC1
InChIKey: DNGOYDMCVOBNOW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.61, ALogP 3.47, HBA 5, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): CCc1nc(SCC(=O)c2ccc(O)cc2O)n[nH]1
InChIKey: NLYKKDAIKIIIKX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.32, ALogP 1.75, HBA 6, HBD 3, PSA 99.1, QED 0.57
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1c[nH]c2ccccc12
InChIKey: MKZJNPNDQIQHNG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 544.63, ALogP 4.89, HBA 8, HBD 1, PSA 105.77, QED 0.3
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: NDCAVXOSLBBFGA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7980.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.5, ALogP 3.48, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1
InChIKey: UFVAJRKNCQXGGR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.43, ALogP 4, HBA 4, HBD 3, PSA 79.46, QED 0.63
Compound (SMILES): N#Cc1ccsc1NC(=O)COC(=O)c1ccc2ccccc2c1
InChIKey: QVAPXXNHEMGKOC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.37, ALogP 3.57, HBA 5, HBD 1, PSA 79.19, QED 0.74
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)cc1
InChIKey: HQJYBEJZCHGQLI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.54, ALogP 1.5, HBA 8, HBD 2, PSA 114.27, QED 0.52
Compound (SMILES): CCOc1cc(CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc(OCC)c1OCC
InChIKey: CAMWKRYZCYPOFM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.54, ALogP 2.88, HBA 6, HBD 1, PSA 94.17, QED 0.6
Compound (SMILES): CC(NC(=O)c1ccc(Br)cc1)C(=O)NC1=NCCS1
InChIKey: AZSHSQPLFCXXRF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.25, ALogP 1.79, HBA 4, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIKey: FCKCNDOSIBCFAK-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 446.53, ALogP 3.62, HBA 5, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)NCC2CCCO2)cc1
InChIKey: JQNCZQBINAKECZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.48, ALogP 2.08, HBA 7, HBD 2, PSA 103.54, QED 0.7
Compound (SMILES): CCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: FJXBKFXZUBVQLM-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.99, ALogP 4.19, HBA 6, HBD 1, PSA 64.6, QED 0.61
Compound (SMILES): CSc1ccc(-c2sc(Nc3cccc4ccccc34)n[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: BBJJLELEDWCNIS-UHFFFAOYSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.59, ALogP 6.71, HBA 4, HBD 1, PSA 28.8, QED 0.25
Compound (SMILES): CCOC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: MDZMXEAAINMOFZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.35, ALogP 2, HBA 8, HBD 0, PSA 82.79, QED 0.4
Compound (SMILES): CCOC(=O)CSc1nc(C)c2cc(OC)ccc2n1
InChIKey: MWZVSSXJWNMMDD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.36, ALogP 2.6, HBA 6, HBD 0, PSA 61.31, QED 0.48
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: WAIHKHGZWIEDCR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.36, ALogP 1.98, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CN(C)C(=O)/N=N\C(=O)N(C)C
InChIKey: VLSDXINSOMDCBK-FPLPWBNLSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 172.19, ALogP 0.8, HBA 2, HBD 0, PSA 65.34, QED 0.51
Compound (SMILES): Cc1ccc(O)c(C2=CC(C(F)(F)C(F)F)=NCCN2)c1
InChIKey: MVWSXJJECZQIRA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.27, ALogP 2.99, HBA 3, HBD 2, PSA 44.62, QED 0.84
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1
InChIKey: CLZFAFRLXKTZTB-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 487.62, ALogP 2.45, HBA 6, HBD 0, PSA 79.39, QED 0.6
Compound (SMILES): C=CCn1cccc(C(=O)Nc2cc(OC)ccc2OC)c1=O
InChIKey: YWQWFGHFXIUNMB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.34, ALogP 2.3, HBA 5, HBD 1, PSA 69.56, QED 0.83
Compound (SMILES): OCCN1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1
InChIKey: XLYSDMZAMKIWBN-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 383.88, ALogP 3.38, HBA 5, HBD 2, PSA 59.83, QED 0.72
Compound (SMILES): Fc1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: JJPUUUNXCNSNJX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.37, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): Fc1ccccc1/C=C/c1ccc2ccccc2n1
InChIKey: GJLRIWPBWOADFG-PKNBQFBNSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 249.29, ALogP 4.54, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CC1(C)CC(=O)C(Br)=C(O)C1
InChIKey: CIDBKKBIZKPHRZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.08, ALogP 2.54, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CC(C)OCCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1
InChIKey: GPUDVSDAJVWYHQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 332.44, ALogP 2.01, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: REHUUQHEQSKOOQ-JXMROGBWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.37, ALogP -0.08, HBA 6, HBD 4, PSA 110.77, QED 0.26
Compound (SMILES): O=S(=O)([O-])CCC[n+]1ccc(Oc2ccccc2)cc1
InChIKey: UVEURIRRRLDTGG-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 293.34, ALogP 1.7, HBA 4, HBD 0, PSA 70.31, QED 0.6
Compound (SMILES): COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O
InChIKey: FXGBVCJGFHIUJX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.4, ALogP 4.84, HBA 5, HBD 0, PSA 68.73, QED 0.46
Compound (SMILES): C=CCSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: KXMZHKSMSJHVKB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.17, ALogP 4.32, HBA 4, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): FC(F)(F)c1cnc(N2CCC(=NOCc3ccc(Cl)cc3)CC2)c(Cl)c1
InChIKey: MHYLXERWDUMEGF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.25, ALogP 5.58, HBA 4, HBD 0, PSA 37.72, QED 0.61
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCCC1
InChIKey: WGGBXBRMCKKCBD-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 352.42, ALogP 1.34, HBA 6, HBD 2, PSA 114.19, QED 0.81
Compound (SMILES): CNc1ccccc1C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: XRNPOSZWZPHRSJ-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.29, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)nc1n2CCSC1
InChIKey: TZWXWLKDADPAOC-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 275.38, ALogP 2.88, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COc1ccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1Cl
InChIKey: MZPCJZZDYPQARY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 500.94, ALogP 3.65, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccco1
InChIKey: CPLJTUZSXMFIIB-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 335.39, ALogP 3.81, HBA 6, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): CCC1=C/C(=C/c2sc3ccccc3[n+]2CC)CC(C)(C)C1.[I-]
InChIKey: OTVKZZNJAZEHTB-PXJKFVASSA-M
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.5, ALogP 5.75, HBA 1, HBD 0, PSA 3.88, QED 0.64
Compound (SMILES): Cc1cc(O)nc(-n2ncc(C#N)c2N)n1
InChIKey: MZVUEGXODZWHEF-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 216.2, ALogP 0.13, HBA 7, HBD 2, PSA 113.64, QED 0.7
Compound (SMILES): c1ccc2oc(Cc3ccc(Cc4nc5ccccc5o4)cc3)nc2c1
InChIKey: VCPJENOVTITMSR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.38, ALogP 5.15, HBA 4, HBD 0, PSA 52.06, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3nsnc3c2)c1C
InChIKey: CSGAWDSYXJBJKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.36, ALogP 3.56, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)n2c(-c3ccccc3)cnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: NKDYQTAUUVCOJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 5.28, HBA 5, HBD 1, PSA 63.99, QED 0.43
Compound (SMILES): O=c1c(Cl)c(NCc2ccco2)cnn1C12CC3CC(CC(C3)C1)C2
InChIKey: HHSUVIQCTMUASO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.86, ALogP 4.03, HBA 5, HBD 1, PSA 60.06, QED 0.89
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CN3CCOCC3)c(=O)oc2c1
InChIKey: SCIHDFZWZMHZKM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.43, ALogP 2.78, HBA 5, HBD 0, PSA 45.92, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: VNSMXBQHDYTZJN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.43, ALogP 3.15, HBA 6, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): O=C(c1ccccc1)c1ccc(Cn2cc(CCCO)nn2)cc1
InChIKey: OOXDSEOVRISLHL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.38, ALogP 2.48, HBA 5, HBD 1, PSA 68.01, QED 0.68
Compound (SMILES): COc1ccc(OC)c(C(C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1
InChIKey: XTLVJEYOBABROX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.55, ALogP 3.34, HBA 8, HBD 1, PSA 111.72, QED 0.36
Compound (SMILES): CCCCNC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C
InChIKey: NJHISYSLEZDQSJ-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 411.51, ALogP 3.27, HBA 7, HBD 1, PSA 90.64, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2C12Nc1ccccc1S2
InChIKey: URDWMTGNEJJEPK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.31, ALogP 3.01, HBA 3, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1
InChIKey: LLHVRXFKIUMHND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.55, ALogP 4.34, HBA 7, HBD 0, PSA 86.51, QED 0.59
Compound (SMILES): Cc1cccc(-c2nsc(SCC(=O)N3CCCC3)n2)c1
InChIKey: YVWZGIANQWPPMI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.46, ALogP 3.23, HBA 5, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CC1=CCC2COC(c3ccc[n+](Cc4ccccc4)c3)C1C2.[Cl-]
InChIKey: ADBPBNVMKDNBQL-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.43, ALogP 4.07, HBA 1, HBD 0, PSA 13.11, QED 0.62
Compound (SMILES): CC(C)n1c2ccccc2c2nc3ccccc3nc21
InChIKey: CBIAKZQTGJFAAQ-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 261.33, ALogP 4.32, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): COc1nc(N2CCCC2)nc(-n2cc(-c3ccccc3)nn2)n1
InChIKey: YLLHRTIZELWZTH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.36, ALogP 1.73, HBA 8, HBD 0, PSA 81.85, QED 0.72
Compound (SMILES): c1ccc(CCc2ccccc2-c2nc(-c3cccnc3)no2)cc1
InChIKey: RNKBMGVGOPXVCY-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 327.39, ALogP 4.58, HBA 4, HBD 0, PSA 51.81, QED 0.54
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4cccs4)ncnc32)c1
InChIKey: BFSBRCXTSOQXCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 321.41, ALogP 3.8, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: UNBBJINVMGRWRI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 29586 nM (pChEMBL 4.53000020980835)
Descriptors: MW 330.34, ALogP 2.58, HBA 5, HBD 1, PSA 90.7, QED 0.62
Compound (SMILES): CCOC(=O)COn1c2c(c3c4no[n+]([O-])c4ccc31)CCCC2
InChIKey: VPSKUDGGNXEWSQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.33, ALogP 1.29, HBA 7, HBD 0, PSA 93.43, QED 0.53
Compound (SMILES): O=C(CCCNC(=O)c1ccc(Cl)cc1)OCc1cccc(Br)c1
InChIKey: SZFMMYWGVDPLES-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 = 4535 nM (pChEMBL 5.340000152587891)
Descriptors: MW 410.7, ALogP 4.36, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): Cc1nn(C)c(C)c1CNC(=O)/C=C/c1ccccc1F
InChIKey: AOZMOYGFRYVFAF-CMDGGOBGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.34, ALogP 2.51, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): O=C(COc1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: YOUGRKPDJMAREZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.3, ALogP 2.11, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): CN(C)C1=C(Cl)C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIKey: XYQRZBWTTOIECA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.68, ALogP 1.48, HBA 5, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): COC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1
InChIKey: XQQTYWRRWPSJJH-VMPITWQZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.33, ALogP 2.9, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1
InChIKey: BCUZUEIASNEBHT-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 329.39, ALogP 2.18, HBA 7, HBD 2, PSA 92.41, QED 0.56
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)c1
InChIKey: VIWMQTPBDCKKQW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.46, ALogP 5.04, HBA 5, HBD 1, PSA 81.43, QED 0.43
Compound (SMILES): COc1ccccc1N=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: GEPOQGVAQCXBOT-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 400.89, ALogP 4.41, HBA 4, HBD 1, PSA 67.76, QED 0.51
Compound (SMILES): Cc1nn(CCC#N)c(NC(=O)c2ccccc2)c1P(=O)(Nc1ccc(Br)cc1)N1CCOCC1
InChIKey: ASXARZFUMXXNRE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 557.39, ALogP 4.38, HBA 6, HBD 2, PSA 112.28, QED 0.4
Compound (SMILES): Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cccc1[N+](=O)[O-]
InChIKey: WTSRMFGVNDBHJR-YBEGLDIGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.43, ALogP 2.76, HBA 7, HBD 1, PSA 122.51, QED 0.44
Compound (SMILES): Cc1nnc(O)nc1NCc1ccccc1Cl
InChIKey: LEXFIAKJDWERHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.69, ALogP 2.15, HBA 5, HBD 2, PSA 70.93, QED 0.87
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: DQSUPJITAAJHIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.51, ALogP 2.91, HBA 8, HBD 1, PSA 120.2, QED 0.56
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: HQYIHYCCXGTABB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.42, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): CC(C(=O)Nc1ccc(O)cc1C(=O)O)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIKey: KDRHPXARYADUMY-RIYZIHGNSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.52, ALogP 3.38, HBA 7, HBD 3, PSA 106.94, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2)cc1
InChIKey: ONGSIKNXNHVPJC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.55, ALogP 3.71, HBA 8, HBD 0, PSA 86.55, QED 0.37
Compound (SMILES): O=C(CNc1ccc(Br)cc1)NNC1=NCCC1
InChIKey: HNVPPBMRTCQTPC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.18, ALogP 1.67, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): CCCCCOC(=O)c1c(N)n(CCOC)c2nc3ccccc3nc12
InChIKey: AUNBXDNKTWEARI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.43, ALogP 3.16, HBA 7, HBD 1, PSA 92.26, QED 0.49
Compound (SMILES): Cc1ccc(C)c(SCC(=O)OCC(=O)NCc2ccccc2)c1
InChIKey: UGTHLDCYOIVQAV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.45, ALogP 3.26, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): COc1ccccc1CNc1ncccn1.O=C(O)C(=O)O
InChIKey: GLZOCAAGFJSMHM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 215.26, ALogP 2.1, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc2ccccc2c1
InChIKey: KSHJTBKGNGBHPW-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 398.85, ALogP 6.55, HBA 3, HBD 1, PSA 55.13, QED 0.37
Compound (SMILES): O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1cccs1
InChIKey: QYAJUNJBYVWSRE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.75, ALogP 3.39, HBA 5, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccc(OC)cc1
InChIKey: PSXBMHMNZCGACE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.47, ALogP 3.7, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: WSJSSLTVWWBHBO-BDURURIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 448.57, ALogP -0.58, HBA 6, HBD 7, PSA 175.76, QED 0.09
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCCC3)cc12)C1CC1
InChIKey: SCRKKJBFXCYGIJ-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 384.46, ALogP 3.72, HBA 4, HBD 1, PSA 79.62, QED 0.74
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccc(F)cc4)c3C2)cc1
InChIKey: WUVQIKMHNKOAJO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.6, ALogP 6.6, HBA 8, HBD 0, PSA 104.33, QED 0.17
Compound (SMILES): CCCC1(C)C(C#N)(C#N)C1(C#N)C#N
InChIKey: OUAQSPOCQDQFEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 5211.9 nM (pChEMBL 5.28000020980835)
Descriptors: MW 198.23, ALogP 1.87, HBA 4, HBD 0, PSA 95.16, QED 0.68
Compound (SMILES): c1nc(N2CCNCC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: DYWTZXPSCFZYAD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.33, ALogP 2.3, HBA 5, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1
InChIKey: XQDXIHYKAGHZRX-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.46, ALogP 4.38, HBA 4, HBD 0, PSA 60.44, QED 0.69
Compound (SMILES): Cc1ccc2scc(N3CCCC(C)C3)c(=O)c2c1
InChIKey: OEWBOHUVVIQZAF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.4, ALogP 3.81, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): COCC(=O)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: JURFVZCHMWJMBQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: RNQSSMCAOKONQO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.47, ALogP 6.38, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OC)cc2OC)c1C
InChIKey: NUGZHWQXEPACAE-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 422.48, ALogP 4.3, HBA 6, HBD 1, PSA 78.79, QED 0.55
Compound (SMILES): ClC1CC2C(C1Cl)C1(Cl)C(Cl)C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: AHDSBZOIXGOWCI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.8, ALogP 5.21, HBA 0, HBD 0, PSA 0, QED 0.48