lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(C)cc3s2)cc1.Cl
InChIKey: YOFIVNVYCWXYBC-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 488.68, ALogP 4.23, HBA 6, HBD 0, PSA 73.82, QED 0.43
Compound (SMILES): COc1ccc(C)cc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIKey: SKYSQMLWQSQGRR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.83, ALogP 3.57, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC1CC2=C(N=C(S)NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1
InChIKey: PYYRKZQWKUWYCM-MHWRWJLKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.48, ALogP 5.66, HBA 2, HBD 2, PSA 24.39, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: OXWUDOWGIXVRLO-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.54, ALogP 2.38, HBA 4, HBD 3, PSA 104.37, QED 0.66
Compound (SMILES): O=C(COC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccccc1F
InChIKey: IZESSEGNRMCURD-OTXJOJKOSA-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 331.39, ALogP 3.52, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3cccs3)s2)c(OC)c1
InChIKey: ACXMNBTUUKDNKX-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 347.42, ALogP 3.54, HBA 7, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCc4csc(C)n4)n23)cc1
InChIKey: XAEKMDQABQCRAI-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 358.52, ALogP 4.82, HBA 7, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1OC
InChIKey: DZVJIXOOKHHJSO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.39, ALogP 3.54, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN3C(C)CCCC3C)n2)cc1
InChIKey: RKUFECPMGRMQOW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.51, ALogP 2.6, HBA 5, HBD 1, PSA 67.23, QED 0.83
Compound (SMILES): Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1C
InChIKey: ZSAQYCPABZZALP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.35, ALogP 5.03, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c(O)c3ccccc3c3nc4ccccc4nc23)cc1
InChIKey: LAUIWXPZUXGMAL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.36, ALogP 5.22, HBA 5, HBD 1, PSA 89.15, QED 0.2
Compound (SMILES): CN(C)C=O.O=C(/C=C/c1cccs1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1
InChIKey: LRZGAQVTFRMFMT-HAAWTFQLSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 611.57
Compound (SMILES): Cc1ccc(C2=NN(C(=O)COc3ncnc4ccccc34)C(c3ccco3)C2)cc1
InChIKey: WAYJNUFMBSKCFE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.45, ALogP 4.29, HBA 6, HBD 0, PSA 80.82, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1
InChIKey: DLULPFLQXSPPHR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.35, ALogP 1.53, HBA 4, HBD 2, PSA 84.55, QED 0.88
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1CC1
InChIKey: LXSZLENTRSCMFB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.33, ALogP 2.89, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C(C)=O)cc1
InChIKey: RQRDUJVXXNPBDQ-ZDUSSCGKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 324.4, ALogP 2.31, HBA 5, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: WBNFJGZBTYWURY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.37, ALogP 4.74, HBA 4, HBD 3, PSA 96.53, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCCC2)no1
InChIKey: HLJPBXAXBQCXPJ-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 413.5, ALogP 3.08, HBA 7, HBD 1, PSA 93.26, QED 0.62
Compound (SMILES): Cc1ccccc1N1C(=O)CC(=O)N(c2ccccc2C)C1=O
InChIKey: DGLOHGYXWOSKEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 3.19, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1Cl
InChIKey: KOWVVVNODPPTCI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.77, ALogP 3.95, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc(S)n2-c1ccccc1
InChIKey: AIHFDVZZSAZCQP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.3, ALogP 3.22, HBA 5, HBD 1, PSA 60.96, QED 0.44
Compound (SMILES): Cc1cccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)c1
InChIKey: LVDCHXWLCCUJQM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.56, ALogP 4.03, HBA 5, HBD 1, PSA 74.91, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)cc1
InChIKey: ARCFJTJGOPJWOX-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 464.59, ALogP 3.84, HBA 6, HBD 1, PSA 84.3, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2[nH]c(-c3ccccc3F)nc3ncnc2-3)cc1
InChIKey: LAVDVVFRAAVHHU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.5, ALogP 4.96, HBA 5, HBD 2, PSA 83.56, QED 0.34
Compound (SMILES): Cc1cccc(CN2CCN(CCCc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: QIAQDDJHFBNKSZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.47, ALogP 3.75, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)ccc1O
InChIKey: DDERMKMQVPGFCP-DHZHZOJOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.56, ALogP 3.08, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(Cc4cccnc4)c3nc12
InChIKey: SUJXYFPBVPQZKX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.54, ALogP 0.94, HBA 9, HBD 2, PSA 117.61, QED 0.4
Compound (SMILES): CN1CCC(c2c[nH]c3ccccc23)C1
InChIKey: GIUCRWSFDBHBDT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 200.28, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): Cc1cnc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)cn1
InChIKey: BTXFEWHQFXPNJE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.42, ALogP 1.81, HBA 5, HBD 2, PSA 87.22, QED 0.74
Compound (SMILES): Nc1nc(-c2ccccc2)nn1C(=O)c1ccco1
InChIKey: PNSXDIOSECJTSX-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 254.25, ALogP 1.81, HBA 6, HBD 1, PSA 86.94, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc3cccnc3s2)cc1NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: UGZBLEJEPMRJSI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.54, ALogP 6.54, HBA 5, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): CCN1C(=C2C(=O)c3ccccc3C2=O)C=Cc2ccccc21
InChIKey: NCRJOMGZWVKEFS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.35, ALogP 3.87, HBA 3, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCCCCCSC1=C(C#N)C(=O)NC2(CCCCC2)S1
InChIKey: NRGRUKVABPMMOW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.52, ALogP 4.56, HBA 4, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): CCCCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: ZUFBFBOOLBCCCM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.58, ALogP 4.18, HBA 4, HBD 2, PSA 43.76, QED 0.34
Compound (SMILES): O=C(CCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1
InChIKey: PQIBEGDCDOUJKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.71, ALogP 3.51, HBA 2, HBD 1, PSA 49.93, QED 0.84
Compound (SMILES): Cc1c(C(N)=O)sc2ncn(CCOc3ccccc3)c(=O)c12
InChIKey: YCYKWECPRLPASC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.38, ALogP 1.94, HBA 6, HBD 1, PSA 87.21, QED 0.77
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1Br
InChIKey: VUCSNNWLBWXPPJ-ONEGZZNKSA-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 354.08, ALogP 2.93, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)[nH]n1
InChIKey: FNPDABSJSCYSGE-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 571.68, ALogP 2.78, HBA 8, HBD 3, PSA 134.12, QED 0.24
Compound (SMILES): O=C(O)c1ccc(/C=C/c2nc(O)c3c4c(sc3n2)CCC4)cc1
InChIKey: GUDAQLHHLPJDRZ-RMKNXTFCSA-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 338.39, ALogP 3.75, HBA 5, HBD 2, PSA 83.31, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(NC3CC3)SC2)c1C
InChIKey: NEECBCIDWXRODK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.42, ALogP 2.37, HBA 6, HBD 2, PSA 78.84, QED 0.83
Compound (SMILES): CC1CN(C(=O)C(C)Sc2nc3ccccc3s2)CC(C)O1
InChIKey: PWBQKANUCZNHCB-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 336.48, ALogP 3.41, HBA 5, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O
InChIKey: QJEVNXFZDAPKHU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.33, ALogP 1.22, HBA 8, HBD 1, PSA 120.2, QED 0.54
Compound (SMILES): c1ccc(CCN2CN=C(Nc3nc4ccccc4o3)NC2)cc1
InChIKey: DWOFIMUFCYMGPZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.38, ALogP 2.66, HBA 6, HBD 2, PSA 65.69, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CC(C)CC(C)C3)n2)c1
InChIKey: DYYRJOCIJUXOQL-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 3.5, HBA 7, HBD 2, PSA 110.21, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1
InChIKey: BWLBTNBENBKXPH-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 326.27, ALogP 2.67, HBA 4, HBD 1, PSA 60.33, QED 0.94
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C\NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)NC1=S
InChIKey: FBTHGRKYCPQOEI-LUAWRHEFSA-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 468.5, ALogP -0.47, HBA 11, HBD 3, PSA 135.29, QED 0.2
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccc(Cl)cc1
InChIKey: FCZSOCZNOTTWKK-KAMYIIQDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.77, ALogP 3.83, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1
InChIKey: IMPZTDANRLXMJL-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 438.51, ALogP 2.11, HBA 8, HBD 2, PSA 116.19, QED 0.43
Compound (SMILES): CC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(Cc2ccco2)C1=O
InChIKey: FDTWHEDENJIGRL-SAPNQHFASA-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 357.39, ALogP 2.39, HBA 6, HBD 1, PSA 99.48, QED 0.65
Compound (SMILES): Cc1ccc(NCc2nc3ccccc3n2C)cc1C
InChIKey: QBCJVIIPDOTWHF-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 265.36, ALogP 3.8, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: TVNBASWNLOIQML-IZZDOVSWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.22, ALogP 5.15, HBA 2, HBD 3, PSA 53.16, QED 0.25
Compound (SMILES): CC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: WLIOVNAQJQWQTI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.28, ALogP 1.29, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): Fc1ccc(C2=CC(c3ccco3)n3nnnc3N2)cc1
InChIKey: QQFRRSMFIUYNMV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.27, ALogP 2.46, HBA 6, HBD 1, PSA 68.77, QED 0.78
Compound (SMILES): COc1ccccc1CNC(=O)Cn1cccc1
InChIKey: RAHIDLHLWJLWMJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 244.29, ALogP 1.81, HBA 3, HBD 1, PSA 43.26, QED 0.87
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1=CSCCO1
InChIKey: OLBCUHFFSUSCEM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.43, ALogP 2.86, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCN=C(S)NNC(=O)c1c(Cl)c(C)nn1C
InChIKey: QZNJOKRGYVUTGS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.77, ALogP 0.92, HBA 4, HBD 3, PSA 71.31, QED 0.33
Compound (SMILES): CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc(Br)cc1
InChIKey: XHYHTKCTWCFYQO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 476.33, ALogP 5.28, HBA 5, HBD 1, PSA 81.18, QED 0.38
Compound (SMILES): COc1ccc(-n2c(SCc3cccnc3)nc3c(c2=O)SCC3)cc1OC
InChIKey: GQXMMTHPHFRWFJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 413.52, ALogP 3.59, HBA 8, HBD 0, PSA 66.24, QED 0.45
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C
InChIKey: SUFFQJSFEGGTBK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.5, ALogP 3.4, HBA 7, HBD 1, PSA 86.63, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1Br)CCN2
InChIKey: YABGMLXPMPPWKX-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 243.06, ALogP 2.33, HBA 3, HBD 1, PSA 55.17, QED 0.61
Compound (SMILES): CCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: GDLYVTIJGRNLNU-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 499.4, ALogP 1.92, HBA 9, HBD 3, PSA 117.41, QED 0.37
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl
InChIKey: WPNJHUIGRGWBSB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.91, ALogP 2.81, HBA 6, HBD 0, PSA 50.08, QED 0.82
Compound (SMILES): Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIKey: RNZOLMRLZHQWMN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.51, ALogP 2.84, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=C(NC1=NCCS1)c1ccccc1OCc1ccc(F)cc1
InChIKey: HSDGIYGIXIIBFS-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 330.38, ALogP 3.24, HBA 4, HBD 1, PSA 50.69, QED 0.94
Compound (SMILES): COCCN(CCOC)c1ncc(Cl)c(C(=O)c2c(C)cc3ccccn23)n1
InChIKey: XJZSNHASIBZJCL-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 402.88, ALogP 3.02, HBA 7, HBD 0, PSA 68.96, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2
InChIKey: CAJQOVPEDOVOOP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 416.43, ALogP 3.95, HBA 6, HBD 1, PSA 69.26, QED 0.69
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1
InChIKey: LDCRJHTVWQFOCB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.43, ALogP 5.41, HBA 4, HBD 1, PSA 44.95, QED 0.67
Compound (SMILES): O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1F
InChIKey: SUEJHRFXCBQDJZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 378.47, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: MKTLKKSQGBOJFE-JTQLQIEISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.34, ALogP 2.07, HBA 5, HBD 3, PSA 127.59, QED 0.21
Compound (SMILES): COc1cccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)c1
InChIKey: WOZUYCYELJPAGO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.48, ALogP 3.69, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc(-c5ccc(OC)cc5)[nH]n4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: XJWJWPUTACXQHR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 636.68, ALogP 5.75, HBA 7, HBD 3, PSA 111.82, QED 0.2
Compound (SMILES): CC(C)Oc1cccc(C(=O)Nc2ccc(Br)cc2F)c1
InChIKey: PBMWNLXDISJDFF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 352.2, ALogP 4.63, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccccn2)c1
InChIKey: OFIVDMDFRYKPSW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 89480 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.47, ALogP 2.79, HBA 5, HBD 2, PSA 89.55, QED 0.69
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1
InChIKey: LCSDUWZZQUXBTM-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 489.6, ALogP 5.32, HBA 5, HBD 1, PSA 71.11, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1CN(C(=O)COc1ccccc1)c1ccc(F)cc1
InChIKey: AIEPGNMHSHJHNF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.4, ALogP 3.49, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cccnc1Cl
InChIKey: LBMVIGHPTTVABL-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 282.13, ALogP 4.03, HBA 2, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: QBZOTSSZPAPGMK-NEEKEDPPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 610.63, ALogP 5.2, HBA 7, HBD 1, PSA 80.7, QED 0.38
Compound (SMILES): CCC(C)c1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: CSJDASPDEIBVRZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 269.35, ALogP 4.24, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Clc1cccc(NCc2nnsc2Cl)c1
InChIKey: GMXRGXHFMFBFDP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.15, ALogP 3.46, HBA 4, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc2c(c1)OCO2
InChIKey: ZTFMVUMFNRYNDW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4190 nM (pChEMBL 5.377999782562256)
Descriptors: MW 368.31, ALogP 1.67, HBA 8, HBD 1, PSA 125.59, QED 0.55
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1OC
InChIKey: WNVVQTKZABIKAX-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 439.49, ALogP 3.16, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): Cn1c(=O)c2nc(NCc3ccccc3)cnc2n(C)c1=O
InChIKey: SUFUBBDIVUQKPC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.32, ALogP 0.64, HBA 7, HBD 1, PSA 81.81, QED 0.77
Compound (SMILES): O=Cc1cn(-c2ccccc2)nc1-c1ccncc1
InChIKey: RPXJROJLJRFFOF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.27, ALogP 2.75, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1
InChIKey: WFRSWIJGHDRZRF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.44, ALogP 3.54, HBA 6, HBD 0, PSA 65.53, QED 0.68
Compound (SMILES): CC(NC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)c1nccs1
InChIKey: HCFLLZSAZBCRPG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.38, ALogP 4.22, HBA 6, HBD 1, PSA 77.25, QED 0.67
Compound (SMILES): Oc1ccccc1CNc1cnc2ccccc2c1
InChIKey: QCZIEZJEEBXKTM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: WQJHCJRBEYRRKP-XVNBXDOJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.24, ALogP 3.7, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1
InChIKey: PBKANRDRZYZADH-BQYQJAHWSA-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 252.27, ALogP 3.41, HBA 3, HBD 1, PSA 54.6, QED 0.89
Compound (SMILES): CCNc1nc(NCC)nc(N(C)N)n1
InChIKey: GHAXSYPBTJDEFE-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 211.27, ALogP 0.05, HBA 7, HBD 3, PSA 91.99, QED 0.47
Compound (SMILES): O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1
InChIKey: QXGADXAJVJHBSR-GVEAZFNLSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 406.49, ALogP 1.58, HBA 6, HBD 1, PSA 100.62, QED 0.75
Compound (SMILES): O=C(NNc1nc2ccc(Cl)cc2s1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: LYPRSODXRVPVIO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.95, ALogP 5.98, HBA 6, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(C)o2)c1
InChIKey: PCZIRLCVBIEHSB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 511.6, ALogP 3.03, HBA 8, HBD 3, PSA 153.78, QED 0.42