lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCC(O)CN(CC(O)COc2ccc(OC)cc2)c2cccc(O)c2)cc1
InChIKey: GUMHGLZFELHKGS-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 469.53, ALogP 3.1, HBA 8, HBD 3, PSA 100.85, QED 0.35
Compound (SMILES): COc1cccc(CC2(CO)CCCN(CC3=Cc4cc(Cl)ccc4OC3)C2)c1
InChIKey: IMCXVUCDBLNIIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.95, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.76
Compound (SMILES): CCSc1nnc(-c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2N)o1
InChIKey: VCOOKJPFTGEKLO-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.55, ALogP 5.77, HBA 8, HBD 1, PSA 90.72, QED 0.35
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cc(C)cc(C)c2)n1
InChIKey: OLXFTYYLCKNMQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.4, ALogP 3.12, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: LOFXXYCHBQBDNW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 511.05, ALogP 3.79, HBA 7, HBD 1, PSA 83.36, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: ZUUFZCASOATXJR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.29, ALogP 2.49, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(F)cc1
InChIKey: PCNHBCILYPFCHG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.37, ALogP 1.48, HBA 5, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: COACEXIOFBENHB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.52, ALogP 3.36, HBA 5, HBD 0, PSA 80.06, QED 0.62
Compound (SMILES): CCOc1ccc(-c2nc(CCl)cs2)cc1.Cl
InChIKey: DYKJHUFSEJCYFN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 253.75, ALogP 3.95, HBA 3, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): CSc1ncccc1C(=O)OCc1c(F)cccc1Cl
InChIKey: ZSCCTRMAQHACKD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 311.76, ALogP 3.95, HBA 4, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): Cc1cccc(N=C(S)NCc2cccs2)c1C
InChIKey: XVFUNRWIAWXCIJ-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 276.43, ALogP 4.07, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: NMLTYVFSQJBYCF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.45, ALogP 2.81, HBA 4, HBD 2, PSA 103.78, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c(C)c1
InChIKey: QYYFBIMEISFVDH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.61, ALogP 1.92, HBA 5, HBD 3, PSA 120.6, QED 0.43
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccc(C(F)(F)F)cn1
InChIKey: WVEQWVOAKZWPSP-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 306.25, ALogP 4.7, HBA 4, HBD 2, PSA 73.63, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(C3=C(N)N(C(C)C)CC3=O)n2)cc1OC
InChIKey: REOALZQNOIUFGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.45, ALogP 2.75, HBA 7, HBD 1, PSA 77.68, QED 0.88
Compound (SMILES): CCOC(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIKey: XTFGHZTYASUYTO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.43, ALogP 3.86, HBA 6, HBD 0, PSA 61.31, QED 0.36
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIKey: CZJPBNYEJUBUTE-DEOSSOPVSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 552.63, ALogP 3.03, HBA 8, HBD 3, PSA 131.22, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1Cl
InChIKey: JFNVNOZGBFTHHG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.86, ALogP 2.45, HBA 8, HBD 2, PSA 107.95, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCC(O)COC1CCCCC1
InChIKey: YXXHXVMBCCVMMR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.43, ALogP 1.37, HBA 5, HBD 3, PSA 112.93, QED 0.65
Compound (SMILES): COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3cccs3)cc12
InChIKey: ZSIXIIOPSAXEQA-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 373.43, ALogP 3.57, HBA 7, HBD 0, PSA 66.76, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CN3CCN(CC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: NQLYEVAWDIQQER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.51, ALogP 2.61, HBA 9, HBD 0, PSA 110.81, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)CCSc2ccccn2)c1
InChIKey: INVWWGKNWLEPBA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.37, ALogP 3.51, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(CNCc2ccc(C)cc2)NC(=O)NC1c1ccc(OC)cc1
InChIKey: IPQCJJCLFDQWDY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.96, HBA 5, HBD 3, PSA 88.69, QED 0.58
Compound (SMILES): O=C(NC1CCSc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIKey: YJLZUMYQMBOXEM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.37, ALogP 3.56, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CC(=O)C(C[N+]1(C)CCCCC1)=NO.[I-]
InChIKey: GIFJOMFHXLUEIM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.27, ALogP 1.04, HBA 3, HBD 1, PSA 49.66, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(C3CC3)on2)CC1
InChIKey: LUGHUDUGICIJPO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 2.52, HBA 5, HBD 0, PSA 58.81, QED 0.86
Compound (SMILES): CCCCn1c(=O)c(CCC(=O)O)nc2ccccc21
InChIKey: OPPOBVTXRUNODU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.32, ALogP 2.21, HBA 4, HBD 1, PSA 72.19, QED 0.88
Compound (SMILES): S=C(NCc1ccco1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: FGCKHQLXEBICCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.53, ALogP 3.6, HBA 5, HBD 1, PSA 44.54, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2ccccc21
InChIKey: YHHMWZAARQPWKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 2.24, HBA 5, HBD 0, PSA 64.43, QED 0.65
Compound (SMILES): Cc1ccsc1CNn1cnnc1SCc1ccccc1F
InChIKey: BHTAVZKOVCKAAO-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 334.44, ALogP 3.82, HBA 6, HBD 1, PSA 42.74, QED 0.7
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)NCc1cccs1
InChIKey: QOIOXCVSPRIGMT-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 379.39, ALogP 1.53, HBA 8, HBD 3, PSA 130.8, QED 0.34
Compound (SMILES): CCc1ccc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIKey: XGPGJZYXXIXRGK-QGOAFFKASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.47, ALogP 4.87, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): CN(CCCCCCN(C)Cc1ccccc1O)Cc1ccccc1O.O=C(O)C(=O)O
InChIKey: WUFXRAKLHMSGDO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.51, ALogP 4.22, HBA 4, HBD 2, PSA 46.94, QED 0.59
Compound (SMILES): Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: PDJXHYYFPWJSKA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.6, ALogP 3.56, HBA 5, HBD 2, PSA 104.7, QED 0.73
Compound (SMILES): O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCCC2)o1
InChIKey: AKOJYKJGTDIWTK-GXDHUFHOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.37, ALogP 2.27, HBA 7, HBD 1, PSA 101.32, QED 0.63
Compound (SMILES): CCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cccc(C)c2nc1O
InChIKey: SGAVGCYOSNHLHH-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 426.57, ALogP 3.72, HBA 8, HBD 2, PSA 100.19, QED 0.51
Compound (SMILES): Cc1nn2c(c1-c1ccc(Cl)cc1)N=C(c1ccco1)CC2c1ccccc1
InChIKey: OLANKQQHIMCNCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.87, ALogP 6.22, HBA 4, HBD 0, PSA 43.32, QED 0.42
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2.Cl
InChIKey: ATPCLUFUDUCDQJ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.57, ALogP 4.02, HBA 6, HBD 1, PSA 65.12, QED 0.76
Compound (SMILES): COc1cccc(-c2csc(NC(=O)C3CC3)n2)c1
InChIKey: JGLVRKAKSRQNOU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.35, ALogP 3.17, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2c(F)cccc2F)on1
InChIKey: VZNMZPJGXVZBLH-ZIAGYGMSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.39, ALogP 4.27, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CSCC(N)=O)cc1C
InChIKey: AKHAZTNCFSWKCN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 252.34, ALogP 1.46, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(C)cc1
InChIKey: IDNCVLVICWBITR-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 358.39, ALogP 2.85, HBA 6, HBD 2, PSA 85.89, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c1
InChIKey: SYDQBKIFKQMYIG-MOSHPQCFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): CC1(C)CC(=O)NC=C(c2ccccc2)C1
InChIKey: PYPPQKIUYYGXCH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.3, ALogP 2.96, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: NZAABZZVWXTTTF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.55, ALogP 2.52, HBA 6, HBD 1, PSA 101.37, QED 0.62
Compound (SMILES): CC(C)NC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: BSRGXLACZAYIMD-XNTDXEJSSA-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 367.84, ALogP 4.02, HBA 3, HBD 2, PSA 81.99, QED 0.62
Compound (SMILES): COC(=O)C(C)(C)ONC(=O)Nc1ccc(Br)cc1
InChIKey: SJZGZVIAKFYUAZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.17, ALogP 2.45, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cc(-c2ccccc2Cl)no1
InChIKey: WFZHMNZNALTBBV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.75, ALogP 3.79, HBA 4, HBD 0, PSA 63.41, QED 0.68
Compound (SMILES): CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N12
InChIKey: BFCBHWDZHDMAAB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.58, ALogP 3.14, HBA 6, HBD 2, PSA 103.23, QED 0.59
Compound (SMILES): CC(C)Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: FWIOYRVBPHOHSN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.54, ALogP 3.26, HBA 8, HBD 2, PSA 111.55, QED 0.42
Compound (SMILES): COc1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: NSPFQFRJDFLOGQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.35, ALogP 4.3, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccccc3)n2)nc1N
InChIKey: RRXYXSMOOQIPTM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.45, ALogP 2.04, HBA 11, HBD 3, PSA 154.82, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S)n2)cc1
InChIKey: NEFQNLIWROZBFD-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 318.4, ALogP 4.58, HBA 4, HBD 1, PSA 45.91, QED 0.72
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1O
InChIKey: ZBLKWSYHWFEEOK-NTUHNPAUSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54687 nM (pChEMBL 4.26200008392334)
Descriptors: MW 372.81, ALogP 3.92, HBA 5, HBD 2, PSA 91.58, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: SQMSCBYSKMQSQQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.26, ALogP 2.71, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)N(Cc2cc3cc(OC)ccc3nc2O)C(C)C)cc1
InChIKey: LJJJUAOUXVGTAA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.47, ALogP 3.94, HBA 5, HBD 1, PSA 71.89, QED 0.66
Compound (SMILES): Clc1ccccc1Cn1nnc2c(Nc3ccccc3)ncnc21
InChIKey: ZQJNMASSVHKBGN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.79, ALogP 3.67, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): Cc1ccc(OCc2nnc(S)n2-c2ccc(Br)cc2)cc1
InChIKey: MURJKRIXESYAJG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.28, ALogP 4.21, HBA 5, HBD 1, PSA 39.94, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OC3CCOC3=O)c3ccccc3n2)c(C)c1
InChIKey: FUCRHNVYTVJSTO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.4, ALogP 3.99, HBA 5, HBD 0, PSA 65.49, QED 0.66
Compound (SMILES): CC1(C)CC2=Nc3ccccc3SC2=C(O)C1
InChIKey: WDQZUWAXBBYAAL-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 59284 nM (pChEMBL 4.230000019073486)
Descriptors: MW 245.35, ALogP 4.45, HBA 3, HBD 1, PSA 32.59, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1
InChIKey: INEMNYHCDSBKGP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.27, ALogP 3.05, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): CCOC(=O)N1CCc2c(sc3ncn(Cc4ccc(F)cc4)c(=O)c23)C1
InChIKey: UQERUGCKQIWJLT-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 387.44, ALogP 3.16, HBA 6, HBD 0, PSA 64.43, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(C(=O)O)c(CN2CCCCC2)o1.Cl
InChIKey: HJRRHYKSRYIONO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.35, ALogP 3.26, HBA 3, HBD 1, PSA 53.68, QED 0.91
Compound (SMILES): CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO
InChIKey: SKAYPNWMCINWIB-HFMPRLQTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.4, ALogP 4.51, HBA 4, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): Cc1ccc2occ(/C=C/C(=O)O)c(=O)c2c1
InChIKey: RCUXFUGWNOGPQG-HWKANZROSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 230.22, ALogP 2.2, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCc1ccc(F)cc1
InChIKey: YPFBYSBNMNLRIX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1330 nM (pChEMBL 5.875999927520752)
Descriptors: MW 417.39, ALogP 2.04, HBA 7, HBD 1, PSA 111.01, QED 0.42
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1ccccc1N1CCOCC1
InChIKey: KFQDHICJVBXXBO-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 420.54, ALogP 4.07, HBA 6, HBD 1, PSA 67.35, QED 0.48
Compound (SMILES): COc1ccc(C2/C=C\CN(S(=O)(=O)c3ccc(C)cc3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: ZKIUTSIZJICSFF-PRKUOWBCSA-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 584.71, ALogP 6.08, HBA 4, HBD 0, PSA 66.92, QED 0.24
Compound (SMILES): CCCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIKey: CEUGZSLCKQSGNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.28, ALogP 2.03, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): Cc1cccnc1NC(=O)C(C)Oc1ccccc1
InChIKey: WFDBJFPWRYJBMW-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 256.31, ALogP 2.8, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: XDOVVRSHVNJNIN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.27, ALogP 4.56, HBA 3, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2cccc(Br)c2)cn1
InChIKey: DAMPHSHRKORLSQ-FNORWQNLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.19, ALogP 3.5, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cl.Oc1ccc(COCc2ccccc2)c2cccnc12
InChIKey: ZHDHOHOGEBIQRP-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 265.31, ALogP 3.66, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): O=C(CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: QDZVRYZXQJLZSI-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 558.18, ALogP 2.49, HBA 7, HBD 0, PSA 123.89, QED 0.13
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2O)nc1Cl
InChIKey: GMUOXEQRMCUFFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.7, ALogP 2.68, HBA 5, HBD 1, PSA 72.31, QED 0.69
Compound (SMILES): Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4)CC3)n2n1
InChIKey: AOYFSEZIFONEOO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 501.6, ALogP 1.75, HBA 9, HBD 3, PSA 119.79, QED 0.3
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)NC(C)c2ccccc2)cc(OC)c1O
InChIKey: FVZRQWRPNIERAE-SXGWCWSVSA-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 352.39, ALogP 3.19, HBA 5, HBD 2, PSA 91.58, QED 0.62
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3ccco3)nc1-2
InChIKey: MRJLDXWMJDYSLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.35, ALogP 3.57, HBA 5, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): CCOc1cc(C2CC(=O)c3c(ccc4ccccc34)N2)ccc1O
InChIKey: FAEVSFGYUYHIRA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 333.39, ALogP 4.68, HBA 4, HBD 2, PSA 58.56, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCc3ccco3)c2c1
InChIKey: YLAXYEBUWDHFFA-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 368.39, ALogP 3.79, HBA 7, HBD 1, PSA 90.66, QED 0.63
Compound (SMILES): O=C1CC(c2cccc(F)c2)c2c(O)nc3ccccc3c2O1
InChIKey: LFXSLAPNGXZTTQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.3, ALogP 3.52, HBA 4, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccccc3C(=O)O)C(c3ccccc3O)C2)cc1
InChIKey: KYIZNTQDIPCPJU-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 416.43, ALogP 4.09, HBA 5, HBD 2, PSA 99.43, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: RKTUGFMPAHNAQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.43, HBA 3, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1)NCc1ccco1
InChIKey: OOQFNAZMTWKHGM-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 467.98, ALogP 4.59, HBA 7, HBD 2, PSA 84.98, QED 0.33
Compound (SMILES): Oc1cc2ccccc2cc1-c1nnc(S)n1Cc1ccco1
InChIKey: UHTWFKVVFKCPHS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.38, ALogP 3.73, HBA 6, HBD 2, PSA 64.08, QED 0.56
Compound (SMILES): C=CCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIKey: YMHZSNFUTMPVJO-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 314.37, ALogP 3.66, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: RSCBRZOSWLAOJD-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 424.24, ALogP 3.84, HBA 5, HBD 2, PSA 109.77, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIKey: ZVUMGAYKGSBJGX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 353.47, ALogP 2.56, HBA 6, HBD 1, PSA 89.02, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccc(F)cc2)cc1
InChIKey: ANXLLNKPSOBJTQ-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 388.4, ALogP 4.31, HBA 4, HBD 1, PSA 70.5, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NN)nc1
InChIKey: ONANFVOQDHHSGY-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 244.32, ALogP 0.4, HBA 5, HBD 2, PSA 88.32, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)CCl)s2)cc1C
InChIKey: RDBVUEBKBJNQCW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.89, ALogP 2.35, HBA 6, HBD 1, PSA 89.02, QED 0.78
Compound (SMILES): COC(=O)c1c(Cl)c2n3ccccc3c(C)c(-c3ccccc3)c-2c1C(=O)OC
InChIKey: MNBGRERVWNCCTM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.85, ALogP 5.25, HBA 5, HBD 0, PSA 57.01, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4cc(Cl)ccc4O)cn3)c([N+](=O)[O-])c2)cc1
InChIKey: MDVQAMMRMRWHPC-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 528.93, ALogP 4.18, HBA 9, HBD 2, PSA 153.66, QED 0.2