lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCn1c(=O)c2sccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1
InChIKey: SVRGHVBJJHJVTD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.53, ALogP 1.97, HBA 10, HBD 1, PSA 120.61, QED 0.35
Compound (SMILES): N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3Cc1cccs1
InChIKey: XWFGKTKKMRNSRI-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 439.5, ALogP 0.61, HBA 10, HBD 4, PSA 165.62, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3C(=O)C=CC3=O)ccc2N2CCOCC2)cc1Cl
InChIKey: MFLBKFTVOYEZKX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 6679 nM (pChEMBL 5.170000076293945)
Descriptors: MW 425.87, ALogP 3.17, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): CCCNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1
InChIKey: LGOYIXGNDZPUKQ-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 404.54, ALogP 5.37, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2n(C)c1=O
InChIKey: AJWMXHHSPKBBRH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.48, ALogP 1.77, HBA 7, HBD 0, PSA 84.62, QED 0.57
Compound (SMILES): NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1CCCN1CCOCC1
InChIKey: COPGRHCEBPUZKB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.5, ALogP 2.18, HBA 7, HBD 1, PSA 71.69, QED 0.8
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])c1)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIKey: XOLQXQDCSIQCDI-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 452.21, ALogP 4.44, HBA 8, HBD 1, PSA 142.43, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)cc1Cl
InChIKey: OJEVGRBYSIFLBV-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 485.05, ALogP 4.97, HBA 6, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): COc1ccc(-c2n(Cc3ccccc3)c3ccccc3[n+]2Cc2ccccc2)cc1.[Br-]
InChIKey: NRRQKVRWVQMZAC-UHFFFAOYSA-M
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 405.52, ALogP 5.7, HBA 2, HBD 0, PSA 18.04, QED 0.33
Compound (SMILES): CCOc1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1.Cl
InChIKey: BZEACHWAOQUMRS-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 4.36, HBA 6, HBD 2, PSA 68.3, QED 0.65
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.Cl
InChIKey: MYAFHIQUOJWFOY-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.53, ALogP 4.75, HBA 5, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): CN(C)c1cc2c(c(N(C)C)c1)C(=O)c1ccccc1C2=O
InChIKey: FONXJANEPXXXAL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.35, ALogP 2.59, HBA 4, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): C=CCn1c(SCc2cccc(C)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIKey: PTDDPLOQWXWBDK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 9915 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 5.7, HBA 8, HBD 0, PSA 61.42, QED 0.25
Compound (SMILES): NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
InChIKey: RWCWERCUGVLRID-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 332.43, ALogP 1.69, HBA 6, HBD 2, PSA 94.47, QED 0.87
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2cccc(C)c2)cc1
InChIKey: XXMYSXCLVJAVJL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.55, ALogP 3.68, HBA 7, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): C/C(=C1/SC(N2CCCC2)=NC1=O)c1ccc(Br)cc1
InChIKey: PKPWGSRONAQDSI-RAXLEYEMSA-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 351.27, ALogP 3.91, HBA 3, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2s1
InChIKey: BZBDCRMVKSMHLC-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 435.5, ALogP 3.02, HBA 6, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): CCSc1nnc(NC(=O)C(C(F)(F)F)C(F)(F)F)s1
InChIKey: PKRWRSFYRRVPAV-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.29, ALogP 3.33, HBA 5, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccc3c(c2)CCCN3CC)cc1
InChIKey: HWSNJSSPPILWTJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.69, ALogP 4.39, HBA 5, HBD 1, PSA 40.21, QED 0.53
Compound (SMILES): CCOc1cccc(OCC)c2c(C)[n+](CC3CCCO3)c(C)c1-2.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GAUGGMKZPAVUHN-UHFFFAOYSA-M
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  4163 nM (pChEMBL 5.38100004196167)
Descriptors: MW 330.45, ALogP 3.67, HBA 3, HBD 0, PSA 31.57, QED 0.76
Compound (SMILES): CCCCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: GEWQIEWYEGXENC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 302.38, ALogP 4.45, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CN1CC(c2ccccn2)C2(SC(=S)N(Cc3ccccc3)C2=O)C12C(=O)Nc1ccccc12
InChIKey: UKKCOOAIIPKUHB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.62, ALogP 3.76, HBA 6, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)ccc1O
InChIKey: GUYMXDPEPVWJPW-DHDCSXOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 2.73, HBA 7, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C#N)C1
InChIKey: GSOKVPFKIGGKDE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.59, ALogP 3.17, HBA 7, HBD 1, PSA 119.81, QED 0.69
Compound (SMILES): O=C(NC(=S)NCCO)c1sc2ccccc2c1Cl
InChIKey: HSHMSTBUBANAQF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.82, ALogP 2.15, HBA 4, HBD 3, PSA 61.36, QED 0.76
Compound (SMILES): CC#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIKey: GIKDSNBYYDUFPH-UHFFFAOYSA-M
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.49, ALogP 5.01, HBA 0, HBD 0, PSA 0, QED 0.26
Compound (SMILES): O=C(Cc1cccc2ccccc12)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl
InChIKey: BPKBLWFZGRSWLR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 501.27, ALogP 5.83, HBA 2, HBD 3, PSA 53.16, QED 0.23
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)C4CCC(C(C)(C)C)CC4)c3nc2c1
InChIKey: UNDWKLIICKEJKO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.49, ALogP 4.67, HBA 6, HBD 1, PSA 83.03, QED 0.7
Compound (SMILES): Cc1nc(S)sc1Cc1ccc(Cl)c(Cl)c1
InChIKey: VFQHQUJIQGTLEZ-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 290.24, ALogP 4.64, HBA 3, HBD 1, PSA 12.89, QED 0.8
Compound (SMILES): O=c1oc2ccccc2cc1-c1nnc(-c2cccc(Br)c2)o1
InChIKey: LIXGJKMGQNZIHA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.17, ALogP 4.27, HBA 5, HBD 0, PSA 69.13, QED 0.49
Compound (SMILES): COc1ccccc1OCCCn1cc(C#N)c2ccccc21
InChIKey: UIIOEQPMQCGHBM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.36, ALogP 3.99, HBA 4, HBD 0, PSA 47.18, QED 0.65
Compound (SMILES): C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: KIYVRTOVEVLRDU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.68, ALogP 4.34, HBA 7, HBD 0, PSA 54.26, QED 0.32
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIKey: QHSVAMOVYVHWMB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.39, ALogP 3.03, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1cccc(O)c1
InChIKey: VHHTZUBTBGEYHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.36, ALogP 3.85, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): Cc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)cc1C
InChIKey: PRDQETVZSGJCKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.4, ALogP 3.4, HBA 4, HBD 2, PSA 66.89, QED 0.91
Compound (SMILES): C=CC[n+]1c(-c2ccc(OC)c(OC)c2)csc1NNC(=O)Nc1ccccc1.[Br-]
InChIKey: VLRWQUANUWKNLO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.51, ALogP 4.05, HBA 5, HBD 3, PSA 75.5, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIKey: RPFVTUQOKARMGK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.45, ALogP 3.18, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CCSc1n[nH]c2c3cccc(C)c3nc-2n1
InChIKey: MIXSWAVYMAPKMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.32, ALogP 2.88, HBA 4, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1
InChIKey: JRQPHAYPLDKISU-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 329.79, ALogP 3.92, HBA 4, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: SNTYGTPYBAOZDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.53, ALogP 2.99, HBA 8, HBD 1, PSA 101.04, QED 0.52
Compound (SMILES): Cc1ccc(OCCCCn2ccnc2C)c(C)c1.O=C(O)C(=O)O
InChIKey: MFZMQSDTBONBEM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.36, ALogP 3.67, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: LPUGJRZEEYVUOV-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 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)COc1cccc2ccccc12
InChIKey: BLKLEZSZGZHGRL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 57560 nM (pChEMBL 4.239999771118164)
Descriptors: MW 364.4, ALogP 3.49, HBA 5, HBD 2, PSA 80.64, QED 0.4
Compound (SMILES): N#Cc1c(C#N)c(O)c2ccccc2c1O
InChIKey: JJBQXTABLSZHGC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.19, ALogP 1.99, HBA 4, HBD 2, PSA 88.04, QED 0.65
Compound (SMILES): COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1Cc1ccco1
InChIKey: NOICWUXZKYAVET-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 454.51, ALogP 3.51, HBA 9, HBD 1, PSA 104.55, QED 0.34
Compound (SMILES): CC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21.[I-]
InChIKey: JEWIQNFILJCFLZ-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.48, ALogP 4.79, HBA 2, HBD 0, PSA 24.19, QED 0.48
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)oc2c1
InChIKey: FCVLTYALDWKRND-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 210.24, ALogP 3.2, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc2c(c1)[n+](CC)c(/C=C/N(C)c1ccccc1)n2CC.[I-]
InChIKey: WNPKYSXIXONTDJ-UHFFFAOYSA-M
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.5, ALogP 4.25, HBA 4, HBD 0, PSA 38.35, QED 0.46
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: ALOLQKUQFQNHEP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.9, ALogP 4.79, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1C1=NNC(c2ccc(Cl)cc2)C1
InChIKey: GAPRSYVKBMTILY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.63, ALogP 4.79, HBA 3, HBD 2, PSA 44.62, QED 0.82
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: KLPGQKLHBQALKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.45, ALogP 5.98, HBA 6, HBD 1, PSA 83.36, QED 0.34
Compound (SMILES): O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCN(c2ncccn2)CC1
InChIKey: MDCCNZZFSZTWKV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.35, ALogP 3.81, HBA 6, HBD 0, PSA 75.11, QED 0.45
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)ccc1O
InChIKey: BBRGGYHKFUMBOV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.36, ALogP 2.06, HBA 7, HBD 3, PSA 133.91, QED 0.64
Compound (SMILES): Cc1nc2ccc3ccccc3c2o1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: QVERTCOMXVYJTC-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 183.21, ALogP 3.29, HBA 2, HBD 0, PSA 26.03, QED 0.53
Compound (SMILES): CCOC(=O)/C(C#N)=C1\C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: ILSBZJQRTQRMSR-VLGSPTGOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 3.07, HBA 4, HBD 0, PSA 70.4, QED 0.49
Compound (SMILES): CC1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1
InChIKey: MMVUYBKTRJCVDM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.4, ALogP 3.93, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: LAADJKRGIONHQR-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 9094 nM (pChEMBL 5.039999961853027)
Descriptors: MW 312.25, ALogP 2.15, HBA 8, HBD 0, PSA 129.88, QED 0.53
Compound (SMILES): Cc1ccc(CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1
InChIKey: FMOWRWARZPTVDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.46, ALogP 4.72, HBA 5, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2C)c(C)c1
InChIKey: DZYNUOWTXHENGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 4.71, HBA 5, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIKey: LWCFXZIGXYIWKP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.38, ALogP 3.89, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CC(C1CC2CCC1C2)n1c(S)nnc1-c1cccs1
InChIKey: KRZVVHTVRHOLOK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.47, ALogP 4.29, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: MGSCFBGRMIORPJ-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 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.88, ALogP 4.95, HBA 4, HBD 1, PSA 39.6, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1-c1csc(Nc2cccc(F)c2)n1
InChIKey: NUFHEFXORUZMKX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.94, ALogP 6.36, HBA 6, HBD 2, PSA 66.91, QED 0.38
Compound (SMILES): Nc1ccc(OCc2ccccc2)cc1
InChIKey: FIIDVVUUWRJXLF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 199.25, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CC(C)CCNC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: ZRLRCXYUGGYAEC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 521.62, ALogP 3.87, HBA 8, HBD 1, PSA 105.9, QED 0.32
Compound (SMILES): Cc1c(C(=O)Oc2cccc3cccnc23)oc2ccccc12
InChIKey: OZEQDXINQQVVJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.32, ALogP 4.51, HBA 4, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): CCCCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21
InChIKey: BFCZCDHQZPJAIG-MSUUIHNZSA-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 369.49, ALogP 3.66, HBA 4, HBD 0, PSA 52.98, QED 0.76
Compound (SMILES): Cc1ccc(C)c(CSc2nnc(-c3cccs3)n2Cc2ccco2)c1
InChIKey: PLVRQUCQSNJGCS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.53, ALogP 5.56, HBA 6, HBD 0, PSA 43.85, QED 0.41
Compound (SMILES): CCn1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O
InChIKey: BYMVWAQXDKUGPP-CSKARUKUSA-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 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 88400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 308.34, ALogP 3, HBA 5, HBD 2, PSA 75.35, QED 0.73
Compound (SMILES): Cc1c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: ZFIBYOSRRUDOFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.5, ALogP 1.95, HBA 7, HBD 2, PSA 82.74, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)CCCN2C(=O)Nc1ccc2c(c1)OCO2
InChIKey: VUYRZNBQXATFSK-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 310.35, ALogP 3.71, HBA 3, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cccc(O)c1
InChIKey: HJIWXKDTUCXAKG-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9882 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 2.08, HBA 7, HBD 1, PSA 85.3, QED 0.79
Compound (SMILES): COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CC4)cc3c2=O)cc1
InChIKey: FUQIDMBYRBVIOB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.46, ALogP 3.68, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1OC
InChIKey: MPGPGKPKHINRAW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.16, ALogP 3.78, HBA 6, HBD 0, PSA 70.52, QED 0.71
Compound (SMILES): CCOC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIKey: ANHIFGOUEWFZKJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.38, ALogP 3.31, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc4c5cc(C)ccc5n(C)c4n3)CC2)cc1
InChIKey: AWUAWNZHYQDLCW-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.58, ALogP 3.27, HBA 8, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): CC[n+]1c(SC)ccc2cc(OC)ccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SSEZCQPSPXDRIQ-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 234.34, ALogP 2.88, HBA 2, HBD 0, PSA 13.11, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: MCYFWOAVAGAENV-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 366.81, ALogP 3.54, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): CCCCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21
InChIKey: VTQHJERMTAXMPH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 3.3, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: CLOPBGDTJPRBKQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519.46, ALogP 3.74, HBA 7, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2cccs2)n1)Nc1ccccc1
InChIKey: QIRXFCOKGJAYTH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.46, ALogP 3.29, HBA 7, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): O=C(O)C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccccc1
InChIKey: OHJSUXJSAJSGMU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.82, ALogP 5.32, HBA 4, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: POVDHEPFCFYWAV-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 418.56, ALogP 4.03, HBA 4, HBD 0, PSA 70.83, QED 0.75
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CCCN4CCOCC4)c3nc12
InChIKey: IFKLADYTZXVADH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.42, ALogP 0.91, HBA 8, HBD 0, PSA 92.63, QED 0.63
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCN4CCc5ccccc5C4)sc3nc2c1
InChIKey: OGJUNEWMAVBDKW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.53, ALogP 4.25, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccccc4OC)CC3)c(C)o2)cc1
InChIKey: MBMSEQXNHWPJPP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.58, ALogP 4.75, HBA 5, HBD 1, PSA 67.6, QED 0.54
Compound (SMILES): COC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC(C)C2
InChIKey: ICYLYWQHTRKZIC-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 379.5, ALogP 3.77, HBA 5, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(O)c12
InChIKey: BGKWMMAJZNSSGJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 204.22, ALogP 2.37, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=C(NC1=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: XGOQZHCTKBHLGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.84, ALogP 4.47, HBA 4, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccc(Cl)cc2)cc1
InChIKey: RMLMLLHAWZPLLR-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 449.38, ALogP 5.11, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: IZBAYLILQMFOHH-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 385.42, ALogP 5.05, HBA 5, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: HYCSQNXBHCVGSS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.2, ALogP 4.96, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCCC1=CCCCC1
InChIKey: PRYQCNCLAMLYFY-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 396.44, ALogP 3.7, HBA 5, HBD 2, PSA 97.64, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl
InChIKey: WJDZZRSELRBXOP-NTEUORMPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.81, ALogP 3.66, HBA 6, HBD 1, PSA 109.4, QED 0.47