lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc([N+](=O)[O-])c1O
InChIKey: SBFVPYOZTFJZNT-LZYBPNLTSA-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 381.39, ALogP 3.73, HBA 6, HBD 1, PSA 105.27, QED 0.49
Compound (SMILES): COC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2
InChIKey: NDANZRMGMZZQKQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 445.52, ALogP 3.54, HBA 7, HBD 1, PSA 100.98, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1CCOCC1
InChIKey: GGOHFJAXUJJYNI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.43, ALogP 3.38, HBA 5, HBD 0, PSA 43.18, QED 0.57
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccc(N(C)C)cc2)n1
InChIKey: ANZQRJDEQQATQH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.42, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccccn1
InChIKey: ZGUYTTMOZRBJOR-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 388.47, ALogP 2.73, HBA 6, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21
InChIKey: FLEADOARBNMRPR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 547.58, ALogP 4.16, HBA 7, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: IRTKIYUNXYEDTQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 406.44, ALogP 1.47, HBA 7, HBD 0, PSA 76.9, QED 0.65
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccc(C)cc3s2)ccc1OCc1c(C)noc1C
InChIKey: PSDGPVYRRASWPG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.49, ALogP 5.05, HBA 7, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1
InChIKey: BHUNQJMULPCDTQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.88, ALogP 4.35, HBA 5, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc4c(ccn4C)c3)CC2)cc1OC
InChIKey: KBJHLOPNGULKGN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.54, ALogP 2.73, HBA 6, HBD 1, PSA 93.11, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c(=O)n1CC2
InChIKey: RNYYLJRCLSSAOZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 3.26, HBA 6, HBD 0, PSA 58.92, QED 0.71
Compound (SMILES): Cc1nc2c(c(=O)n1Cc1ccccc1Cl)c1nc3ccccc3nc1n2Cc1ccco1
InChIKey: LIBZEUIRMKLMMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.91, ALogP 4.95, HBA 7, HBD 0, PSA 78.74, QED 0.38
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c1C
InChIKey: OPYAUPOLOMVWLO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.46, ALogP 3.34, HBA 6, HBD 0, PSA 57.53, QED 0.56
Compound (SMILES): O=C(CN1CCOCC1)N1CCN(C(=O)CN2CCOCC2)CC1
InChIKey: WBCDLWBJYSNKGA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.42, ALogP -1.68, HBA 6, HBD 0, PSA 65.56, QED 0.61
Compound (SMILES): O=C(CNCCc1ccccc1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: POYKHUIUSCCKSE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.4, ALogP 2.4, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCCN2CCOCC2)cc1
InChIKey: CIIVPDQHXXWRSB-PVKIJBJSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 523.63, ALogP 3.47, HBA 7, HBD 2, PSA 106.2, QED 0.34
Compound (SMILES): Cc1ccc(-c2nnc(SCc3ccccc3C#N)o2)cc1
InChIKey: LEGUXYUMNCNOGZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.38, ALogP 4.21, HBA 5, HBD 0, PSA 62.71, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2C)c1
InChIKey: PTMBATQSEQUSTQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.46, ALogP 4.27, HBA 5, HBD 1, PSA 89.27, QED 0.66
Compound (SMILES): O=c1oc(/C=C/c2ccco2)nc2sc3c(c12)CCC3
InChIKey: PQBNFYQMPFQBEZ-VOTSOKGWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.32, ALogP 3.5, HBA 5, HBD 0, PSA 56.24, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: XLVXYKCXPXIGEB-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 296.37, ALogP 5.27, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc([C@H]3[C@@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1
InChIKey: PDJLUWXVGOSVBT-YGLGWZAOSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 423.56, ALogP 6.27, HBA 2, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)cc1OCC
InChIKey: UTPVTIYLZUSFQM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 497.56, ALogP 4.19, HBA 9, HBD 2, PSA 115.56, QED 0.3
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2cccc(F)c2)c(C)c1
InChIKey: QUPWPAWGXUWNHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.54, ALogP 5.58, HBA 5, HBD 1, PSA 63.05, QED 0.42
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccccc3O)on2)c(=O)n(-c2ccccc2)n1C
InChIKey: UCWCLDWOKRRWNF-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 390.4, ALogP 3.1, HBA 7, HBD 2, PSA 102.29, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)NCc1ccncc1
InChIKey: SHCXGJHICMETQC-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 226.28, ALogP 1.94, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/C(C)=C/c3ccccc3)SC2=S)cc1
InChIKey: BPODIEMZYKITCO-QIROLCGISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.56, ALogP 4.68, HBA 5, HBD 1, PSA 66.48, QED 0.4
Compound (SMILES): CCCc1c(O)nc(SCCN(CC)CC)nc1O.Cl
InChIKey: JLHGQAUXCBVEKA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 285.41, ALogP 2.27, HBA 6, HBD 2, PSA 69.48, QED 0.56
Compound (SMILES): COCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: OYGDBHJBCSJSCX-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 495.62, ALogP 2.06, HBA 6, HBD 1, PSA 113.09, QED 0.54
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccncc2)cc(C)c1Br
InChIKey: IIBZTYUIHARCEJ-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 335.2, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cnccn1
InChIKey: WLKKJQVIXAMEEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.32, ALogP 1.57, HBA 5, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: ISXGYQZVJVNFNR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.38, ALogP 2.41, HBA 6, HBD 0, PSA 98.98, QED 0.6
Compound (SMILES): Cc1cc(CSc2ccccc2)ccc1NC(=O)COc1ccccc1
InChIKey: MYTHNDKCZXMZFF-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.48, ALogP 5.3, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): CC(C)CCNc1c(-c2cccs2)nc2ccccn12
InChIKey: ZGMBFXWRYBFWGO-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 285.42, ALogP 4.52, HBA 4, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): COc1cccc(C=NNC(=O)C[n+]2ccccc2)c1O.[Cl-]
InChIKey: QTODSYVRTAELSG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.31, ALogP 0.84, HBA 4, HBD 2, PSA 74.8, QED 0.49
Compound (SMILES): Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2s1
InChIKey: HHMOSPMEBWCRBQ-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 476.56, ALogP 4.37, HBA 8, HBD 1, PSA 102.66, QED 0.43
Compound (SMILES): CC(=O)N1N=C(c2ccncc2)CC1c1ccccc1O
InChIKey: ZVMKQMLHAWOEAX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.31, ALogP 2.48, HBA 4, HBD 1, PSA 65.79, QED 0.92
Compound (SMILES): CSc1nnc2c3cc(C)ccc3n(Cc3ccccc3)c2n1
InChIKey: HKXVOEHFQHSAGU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.42, ALogP 4.06, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): CC(Oc1ccc2oc3ccccc3c2c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: HXTCBTUAWYBYMW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.5, ALogP 5.44, HBA 3, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): Cn1c(=O)c2cc(NCc3ccccc3)nnc2n(C)c1=O
InChIKey: VUDLNGLFJBAUNI-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.32, ALogP 0.64, HBA 7, HBD 1, PSA 81.81, QED 0.77
Compound (SMILES): O=C(c1noc2c1CCc1ccccc1-2)N1CCc2ccccc2C1
InChIKey: AFWYPXFMWSVCIU-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 330.39, ALogP 3.64, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): C=CCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: HZBIAYLAOXVIES-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 375.9, ALogP 1.83, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(O)CCSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: WRABUSWKVRCOCO-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 272.24, ALogP 2.07, HBA 6, HBD 1, PSA 123.58, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NC(=S)SCC(=O)O)cc1
InChIKey: WARCZIWXLQDMGZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.35, ALogP 1.53, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Oc1c2c(nc3c(-c4ccccc4)cnn13)CCC2
InChIKey: IDBKFLBETKNKFG-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 251.29, ALogP 2.59, HBA 4, HBD 1, PSA 50.42, QED 0.72
Compound (SMILES): COc1ccc(OC)c(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)c1
InChIKey: OHTLJXYBSOWPHN-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 360.45, ALogP 4.52, HBA 6, HBD 0, PSA 62.7, QED 0.78
Compound (SMILES): CCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: DXQIPLZMKHLJLK-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 424.53, ALogP 2.77, HBA 6, HBD 2, PSA 101.19, QED 0.64
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: BKDDEVWWGWQIQU-FQEVSTJZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.41, ALogP 3.35, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): COc1ccc(Cn2nnnc2CN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: UGHSOPGSPAELQX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.54, ALogP 3.72, HBA 8, HBD 0, PSA 68.96, QED 0.47
Compound (SMILES): CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(CC)Cc4ccccc4)cc3)nc12.Cl
InChIKey: OSFCNCIBCSMSIR-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 580.78, ALogP 5.5, HBA 7, HBD 0, PSA 83.05, QED 0.21
Compound (SMILES): Cc1cccc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)n1
InChIKey: XGRSFJAYIQGPIO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.53, ALogP 4.04, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccn1
InChIKey: UEEVIRZBHZSJEG-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 526.96, ALogP 5.45, HBA 7, HBD 1, PSA 135.65, QED 0.24
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)c1
InChIKey: PAXIBTPXDABVGB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.39, ALogP 4.08, HBA 5, HBD 0, PSA 45.4, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIKey: YRUNMWKKCZPTSI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.34, ALogP 2.48, HBA 7, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC1CCCC(C)C1C)C(=O)c1cccnc1O2
InChIKey: BJSBMECVEKPDDO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.49, ALogP 4.08, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): N#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccccc1
InChIKey: ASNDNIVCIYLZAQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.32, ALogP 3.9, HBA 6, HBD 1, PSA 87.63, QED 0.62
Compound (SMILES): COc1ccc(CNCc2c(O)c(Cl)cc3c(C)c(C)c(=O)oc23)c(OC)c1.Cl
InChIKey: SOALNCXUKFUHHE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.86, ALogP 4.08, HBA 6, HBD 2, PSA 80.93, QED 0.6
Compound (SMILES): O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)NCCCN1CCOCC1
InChIKey: RKHBQMZHJLZCSG-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 434.01, ALogP 3.7, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)N/C(=C(\C=C(/Cl)[N+](=O)[O-])[N+](=O)[O-])N2
InChIKey: WWDKFBRZHNTZKR-WTIVLTGYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.67, ALogP 2.64, HBA 6, HBD 2, PSA 110.34, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(N)n(C(=O)c3ccco3)n2)cc1
InChIKey: DWAUJJRLWZDBQS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.28, ALogP 1.82, HBA 7, HBD 1, PSA 96.17, QED 0.79
Compound (SMILES): Cc1cccnc1NC(=O)Cn1nc([N+](=O)[O-])cc1C
InChIKey: VUEKFOYWKADNSY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.27, ALogP 1.44, HBA 6, HBD 1, PSA 102.95, QED 0.67
Compound (SMILES): CCOC(=O)Nc1cc(Br)c2c(c1)OCCO2
InChIKey: ZVOWOWNGUYXLRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.12, ALogP 2.79, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): Br.Cc1ccc(C2=CSC3=NCCN23)c(C)c1
InChIKey: PIBQVNGCGIDMLR-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 230.34, ALogP 3.02, HBA 3, HBD 0, PSA 15.6, QED 0.74
Compound (SMILES): Cc1ccc(-c2csc(C3=C(N)N(NC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)n2)cc1
InChIKey: LPORGWBIRGUHFB-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 435.47, ALogP 2.88, HBA 8, HBD 2, PSA 131.46, QED 0.47
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCCc2ccc(OC)cc2)C1
InChIKey: CJPFOCPFRGONMB-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 422.53, ALogP 2.58, HBA 7, HBD 1, PSA 84.65, QED 0.63
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)Nc1ccccc1
InChIKey: YGAALMCOWLXYRU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.79, ALogP 3.83, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): O=C(Nc1cccc(F)c1)C1CCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CC1
InChIKey: WTUQHMIIADZPBG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.58, ALogP 4.62, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)NCCc2sc(-c3ccc(OC)c(OC)c3)nc2C)cc1
InChIKey: RZZSSSXSEJOBMI-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 426.54, ALogP 4.51, HBA 6, HBD 1, PSA 69.68, QED 0.55
Compound (SMILES): COc1cccc(C(=O)c2cn(CC(=O)Nc3cccc(Cl)c3C)c3nc(C)ccc3c2=O)c1
InChIKey: QHDOPCPSABIKQO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.93, ALogP 4.55, HBA 6, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(OCCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: XMOUVUQWYQDCHN-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 283.41, ALogP 4.15, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CN(C)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12
InChIKey: MCDSSBSCEDDJFF-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 349.39, ALogP 3.11, HBA 6, HBD 1, PSA 71.5, QED 0.58
Compound (SMILES): O=C(CSCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIKey: BBDJQNCYZVXULN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 501.2, ALogP 4.31, HBA 5, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)CO1
InChIKey: GGNZTKZIMGRKPH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.18, ALogP 0.82, HBA 5, HBD 1, PSA 95.46, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)c(Br)c1
InChIKey: VWAPSPUMXPFEOL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.33, ALogP 4.87, HBA 5, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)c2cc3ccccc3cc2O)C1
InChIKey: MRZZJIANPBNXMB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.41, ALogP 3.21, HBA 4, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): CCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: BHOJDWFNIMMUMM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.32, ALogP 3.59, HBA 5, HBD 0, PSA 61.04, QED 0.71
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cccnc3)CC2)cc1Br.O=C(O)C(=O)O
InChIKey: MZSQTBCMWRZNQB-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 390.28, ALogP 2.81, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CSc1ncccc1C(=O)Nc1ccncc1
InChIKey: RPKBEFRTMPJJFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.31, ALogP 2.45, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): Cn1c(Cc2csc(N)n2)nnc1SCC(=O)NC1CCCCC1
InChIKey: XGDVSMJVFAOXNO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.52, ALogP 1.99, HBA 8, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): Cc1sc2nc(CN(C(=O)NCc3ccccc3)C3CCCC3)nc(O)c2c1C
InChIKey: FZYTVGQARXGAQO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.54, ALogP 4.67, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)CCS3)c(OC)c1
InChIKey: UGQOAWYUNAEMTG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.03, ALogP 5.44, HBA 5, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)s1
InChIKey: DRZSYIIPWRDTPA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 489.63, ALogP 4.03, HBA 10, HBD 1, PSA 90.52, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCn2ccnc2)c2ccccc21
InChIKey: GODCVVYKNQBKOV-KQWNVCNZSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 555.06, ALogP 3.12, HBA 7, HBD 2, PSA 118.33, QED 0.23
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: LVKWYVRJCVWPCV-MFOYZWKCSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 490.92, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): Cl.N=c1ccn(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FWXNZGRBHBJAHZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 229.24, ALogP 1.92, HBA 4, HBD 1, PSA 71.92, QED 0.64
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)NCc1ccco1
InChIKey: VCGICOXFXWOWGC-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 382.36, ALogP 1.08, HBA 8, HBD 1, PSA 107.84, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
InChIKey: RLTACIWKRKVZKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.4, ALogP 2.07, HBA 6, HBD 0, PSA 77.66, QED 0.67
Compound (SMILES): CCC(Sc1nc(O)c2c(n1)CCC2)C(=O)Nc1cccc(OC)c1
InChIKey: KKJHJZQSTAVARE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.45, ALogP 3.19, HBA 6, HBD 2, PSA 84.34, QED 0.61