lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc2sc(SCC(=O)Nc3nccs3)nn2c1=O
InChIKey: PJJASBCDJTUNAN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.42, ALogP 1.04, HBA 10, HBD 1, PSA 102.14, QED 0.71
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)ncn3C(C)C)c1OC
InChIKey: DYDVHLCNSMXGGH-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 325.41, ALogP 4.25, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(F)cc1)c1nc(-c2ccco2)cs1
InChIKey: SOUPGOAUIWQEIZ-XYOKQWHBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.33, ALogP 4.61, HBA 4, HBD 0, PSA 49.82, QED 0.66
Compound (SMILES): O=C([O-])c1cc(-c2ccco2)nc2ccc(Br)cc12.[K+]
InChIKey: DSGDSKDVNUSXFZ-UHFFFAOYSA-M
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.13, ALogP 3.96, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1
InChIKey: UAXUVSNTTCZVDW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.92, ALogP 3.91, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1O
InChIKey: UWNPMEZLQWIMBD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.35, ALogP 3.8, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): O=C1CC(Sc2cccs2)C(=O)N1c1ccccc1
InChIKey: QQOKRRFJIZBZCE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.38, ALogP 3.17, HBA 4, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CCOCCCn1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: KOGWWSLRHDPSPN-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 297.81, ALogP 3.31, HBA 5, HBD 1, PSA 39.94, QED 0.66
Compound (SMILES): COCCn1c(SCC(=O)Nc2ncc(C)s2)nc2sc3c(c2c1=O)CCC3
InChIKey: DGCGHDJQVZZIHC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.58, ALogP 3.09, HBA 9, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): CCN(CC)C1=NC(=[N+](CC)CC)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PCJZNFLJNCSFHT-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.39, ALogP 2.59, HBA 1, HBD 0, PSA 18.61, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIKey: YVVSSUQEIYTENP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 384.26, ALogP 2.35, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2cccnc2)c(C)c1
InChIKey: HCMJEPSIIHQWJZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 441.52, ALogP 3.8, HBA 9, HBD 0, PSA 91.38, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(F)cc1
InChIKey: IPONPOKSOBJFDC-VQHVLOKHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.23, ALogP 2.87, HBA 5, HBD 1, PSA 109.17, QED 0.4
Compound (SMILES): CCCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
InChIKey: WCGVXAJXGDHCCU-VBKFSLOCSA-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 346.45, ALogP 3.28, HBA 5, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O
InChIKey: DTDQDPNRINITKL-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 304.3, ALogP 1.5, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccccc3F)o2)c1
InChIKey: YHUWOTWVFBEPLF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.36, ALogP 4.18, HBA 5, HBD 0, PSA 48.15, QED 0.66
Compound (SMILES): S=C(NCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl
InChIKey: XBGYCKLUYNSRPK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.71, ALogP 5.18, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): CC(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=N)S)cc1
InChIKey: VTMMVYNXENQRBB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.36, ALogP 5.59, HBA 2, HBD 2, PSA 39.45, QED 0.39
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccc(Cl)s2)cs1
InChIKey: YKJDSCDAFUBVLW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.81, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1cc(C(C#N)c2ccccc2F)n2ncnc2n1
InChIKey: VBRZURURURJURZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17647 nM (pChEMBL 4.75)
Descriptors: MW 267.27, ALogP 2.23, HBA 5, HBD 0, PSA 66.87, QED 0.71
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c34)C2)c1
InChIKey: DOLIUMZDJLISOF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.58, ALogP 4.74, HBA 3, HBD 2, PSA 74.43, QED 0.55
Compound (SMILES): CCS(=O)(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: KKEJPSFQYBBTFF-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 292.4, ALogP 2.49, HBA 2, HBD 2, PSA 61.96, QED 0.91
Compound (SMILES): CC1CCCCC1NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: JFZHVBBTBXHXRD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.55, ALogP 4.31, HBA 4, HBD 2, PSA 66.89, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2ccc(NN=C(C#N)C#N)cc2)n1
InChIKey: PYUGYNUGSVVUQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.29, ALogP 2.3, HBA 6, HBD 1, PSA 89.79, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(F)cc1
InChIKey: UAWQYOGISAPKFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 444.46, ALogP 4.33, HBA 5, HBD 1, PSA 77.4, QED 0.45
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1
InChIKey: GBUCPNITJSNYNF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 368.42, ALogP 2.91, HBA 8, HBD 2, PSA 101.13, QED 0.29
Compound (SMILES): CC1CNC2=C(C(=O)Nc3ccccc3)C(=O)CC(c3ccccc3)N21
InChIKey: KJRDNUHOQUHAQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.42, ALogP 2.84, HBA 4, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)ccc1O
InChIKey: NXVVFMGMENNIJR-DHDCSXOGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.45, ALogP 2.65, HBA 7, HBD 3, PSA 99.1, QED 0.53
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCOCC2)C(=O)c2ccccc21
InChIKey: CAMFMVUGBOSMDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.47, ALogP 1.65, HBA 7, HBD 1, PSA 92.78, QED 0.83
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccc(Cl)cc1
InChIKey: WIGYQBIRHHDRBO-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 309.15, ALogP 3.68, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)n1
InChIKey: WZZSDWNFDJVCPR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.37, ALogP 1.53, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: KNAKXWLODBFFGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.93, ALogP 2.92, HBA 5, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3n2C)cc1
InChIKey: UPHHTAKTKIWBHH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.33, ALogP 3.31, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: MVMBXYWLUKIJMW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KIBUUOZPOUKSGI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.34, ALogP 1.86, HBA 4, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCc2ccccc2C1
InChIKey: YMZCUAVAHLJASG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 430.53, ALogP 4.3, HBA 5, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)cc2s1
InChIKey: UYMBEMFFNFULMK-ISVJADKWSA-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 517.68, ALogP 5.46, HBA 6, HBD 1, PSA 79.37, QED 0.26
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)nc(O)c2C#N)c1
InChIKey: IWLHANDKWXXWJG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 21160 nM (pChEMBL 4.670000076293945)
Descriptors: MW 489.58, ALogP 4.89, HBA 9, HBD 2, PSA 121.02, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3nc4c(C)cccc4s3)c3ccccc3n2)cc1OC
InChIKey: VWOSKSRHKTZADM-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.54, ALogP 6.09, HBA 6, HBD 1, PSA 73.34, QED 0.35
Compound (SMILES): OCC1(Cc2ccccc2)CCN(Cc2ccc(-c3ccco3)cc2)CC1
InChIKey: YJPMPMSZUDFZST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.49, ALogP 4.76, HBA 3, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(Br)c(O)c(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: LVEYPWQNSYTBLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.4, ALogP 4.89, HBA 6, HBD 1, PSA 91.56, QED 0.63
Compound (SMILES): Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIKey: QCSHFCFZUXIIBA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.05, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(F)cc1F
InChIKey: BHHBLESYJTZROU-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35889 nM (pChEMBL 4.445000171661377)
Descriptors: MW 346.36, ALogP 3.48, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OC)c1OC
InChIKey: DBVORZNOVHHMJF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.42, ALogP 3.74, HBA 6, HBD 1, PSA 90.93, QED 0.53
Compound (SMILES): CC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: GFCWVXQQAMWQJQ-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 359.4, ALogP 3.31, HBA 6, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.O=C(O)C(=O)O
InChIKey: RUPVYFGQKRIGLO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 2.45, HBA 5, HBD 0, PSA 51.24, QED 0.81
Compound (SMILES): O=C(NCc1ccco1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: RTBYQNZNPHRABM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.36, ALogP 4, HBA 6, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(/C=C2\SC(N)=NC2=O)cc1
InChIKey: MMEQBAAOGVIZST-XFXZXTDPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.38, ALogP 2.46, HBA 4, HBD 1, PSA 58.69, QED 0.86
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCc2ccco2)n1
InChIKey: RGLJGXSVTRVHLW-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 279.32, ALogP 1.49, HBA 6, HBD 2, PSA 88.25, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: LKIVVHXRUQIQSS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.51, ALogP 2.55, HBA 7, HBD 0, PSA 82.77, QED 0.55
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIKey: JKEKMOLOEAQDTP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.42, ALogP 4.1, HBA 4, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)nc(-c2ccccc2F)o1
InChIKey: RHKVYYBHOFBVJM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.16, ALogP 4.27, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): CSCCC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: FUWCXWRBHYMAAP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.61, ALogP 2.79, HBA 5, HBD 1, PSA 65.54, QED 0.74
Compound (SMILES): COc1cc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc(OC)c1OC
InChIKey: QPIUOJGCQVLIFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.44, ALogP 3.68, HBA 7, HBD 1, PSA 70.43, QED 0.73
Compound (SMILES): Cl.Nc1ccc(N(CCO)CCO)cc1
InChIKey: VEQZUTACSPQQEM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  9624 nM (pChEMBL 5.017000198364258)
Descriptors: MW 196.25, ALogP 0.06, HBA 4, HBD 3, PSA 69.72, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(N=NN3CCOCC3)[nH]nc2n1
InChIKey: KHAGVRHLHJSBBB-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 260.3, ALogP 1.91, HBA 5, HBD 1, PSA 78.76, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Cl)cc1Br
InChIKey: YXDWLYAHXWHFOK-UXBLZVDNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.81, ALogP 5.69, HBA 5, HBD 1, PSA 65.38, QED 0.42
Compound (SMILES): CC(=O)Oc1ccc(Cl)cc1/C=C/c1ccc2ccccc2n1
InChIKey: WMQHASAZWNJAAN-JXMROGBWSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.78, ALogP 4.98, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): CCN(CC)CCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: NNJABPLPNUWLEI-VAWYXSNFSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.43, ALogP 3.86, HBA 5, HBD 1, PSA 65.09, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1C
InChIKey: WJTZTXNYXUAUIX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.52, ALogP 3.74, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): O=C(CCSc1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIKey: IIXNKHOCQMOBID-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 336.8, ALogP 4.37, HBA 4, HBD 1, PSA 72.24, QED 0.48
Compound (SMILES): Cc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1
InChIKey: DZCGEYZDOSOTTR-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.36, ALogP 2.28, HBA 5, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3cc(C)nn3-c3ccccc3)o2)cc1
InChIKey: AQUFGDHBRGGNLS-HMMYKYKNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.46, ALogP 5.29, HBA 5, HBD 1, PSA 83.85, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: CQLQQSZKERJFLN-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 433.9, ALogP 3.8, HBA 6, HBD 1, PSA 78.66, QED 0.53
Compound (SMILES): CCOC(=O)C1CCCN(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C1.Cl
InChIKey: HVBZFNGSOLNUQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.38, ALogP 2.61, HBA 5, HBD 0, PSA 66.92, QED 0.58
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCn2c1nc1ccccc12
InChIKey: BTLVITBYDTYASE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 461.55, ALogP 3.03, HBA 6, HBD 0, PSA 88.4, QED 0.47
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Br)o1
InChIKey: DAZVTDIYVKZFND-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.19, ALogP 3.95, HBA 4, HBD 2, PSA 84.33, QED 0.67
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1
InChIKey: XHSIRQFMYOONNK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.37, ALogP 3.01, HBA 5, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): COc1ccc(-c2nnc(OCc3ccccc3)c3ccccc23)cc1
InChIKey: YQSPRFLNKVCSBN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 4.88, HBA 4, HBD 0, PSA 44.24, QED 0.52
Compound (SMILES): CCOc1ccc2nc(NC3=NC(=O)CC(c4ccc(OC)cc4)N3)nc(C)c2c1
InChIKey: KQAQQNMXXWWOOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.46, ALogP 3.37, HBA 7, HBD 2, PSA 97.73, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)CC1
InChIKey: OBUKKGSQMPWBGM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.89, ALogP 4.14, HBA 5, HBD 0, PSA 79.54, QED 0.47
Compound (SMILES): COc1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1
InChIKey: FODBPWAVAOEAAD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.4, ALogP 3.02, HBA 6, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): Cc1ccc(NC2c3ncccc3C(=O)N2c2ccccc2C)cc1C
InChIKey: RJNALNLVWNTURM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1cc2cc(OC)c(OC)cc2nc1O)CC1CCCO1
InChIKey: DXLNRQSUOOCELN-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 467.52, ALogP 4.18, HBA 7, HBD 2, PSA 102.38, QED 0.51
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cccs1
InChIKey: NYPSOCBVGJNPIT-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 435.32, ALogP 4.51, HBA 7, HBD 0, PSA 65.22, QED 0.33
Compound (SMILES): O=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cccnc1
InChIKey: NODIXDSVZGPEML-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 409.54, ALogP 3.04, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: LKTROXDHPNVMHN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.36, ALogP 4.89, HBA 9, HBD 2, PSA 166.37, QED 0.25
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)cc1
InChIKey: ICYHSBKPGPUABK-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 337.42, ALogP 4.58, HBA 4, HBD 2, PSA 70.5, QED 0.84
Compound (SMILES): Cc1sc2ncnc(OCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2c1C
InChIKey: OMOZUAIWKNVQMP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.54, ALogP 3.35, HBA 7, HBD 0, PSA 89.46, QED 0.56
Compound (SMILES): C/C=C/c1ccc(OCCCCn2cncn2)c(OC)c1
InChIKey: ISTNJRODFRHLQG-ZZXKWVIFSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.36, ALogP 3.18, HBA 5, HBD 0, PSA 49.17, QED 0.7
Compound (SMILES): Cc1ccc(NC(S)=Nc2cc(-c3ccccc3)[nH]n2)cc1Cl
InChIKey: JWJDJPZLPIOLEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.86, ALogP 5.07, HBA 2, HBD 3, PSA 53.07, QED 0.35
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NNc1ccccc1
InChIKey: PKDSYIXVOISCLL-DHZHZOJOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.36, ALogP 0.89, HBA 5, HBD 3, PSA 73.47, QED 0.33
Compound (SMILES): COc1ccc(Nc2nc(Cl)c(C=O)s2)cc1
InChIKey: NINIDNJOARBXJV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.73, ALogP 3.36, HBA 5, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(C)c(O)n3)CC2)cc1
InChIKey: BARKCVIYGVDVOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.45, ALogP 1.34, HBA 8, HBD 1, PSA 91.68, QED 0.78
Compound (SMILES): Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccccc1F
InChIKey: JOBLXLLJPQRWAX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.48, ALogP 5.79, HBA 6, HBD 2, PSA 85.19, QED 0.32
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIKey: DFIBMBGRYHLEQP-IZZDOVSWSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  5840 nM (pChEMBL 5.234000205993652)
Descriptors: MW 342.35, ALogP 3.65, HBA 5, HBD 1, PSA 90.7, QED 0.47
Compound (SMILES): COc1ccc(CCn2c(-c3ccco3)nc3ccccc3c2=O)cc1OC
InChIKey: XMWKORYXMOLOHK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.41, ALogP 3.92, HBA 6, HBD 0, PSA 66.49, QED 0.51
Compound (SMILES): O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)N1CCCCC1
InChIKey: XAUUAMRKPGLLND-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.66, ALogP 4.75, HBA 7, HBD 0, PSA 88.4, QED 0.24
Compound (SMILES): CCSc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIKey: BWMLCTIDMRLAPG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 274.32, ALogP 3.04, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1ccc(C)c(Nc2ncccc2C(=O)NCc2cccs2)c1
InChIKey: ZOKWMXAWMBRWRQ-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 337.45, ALogP 4.43, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Cc1ccccc1-c1ccc(Nc2ccc(N3CCOCC3)cc2)nn1
InChIKey: HIQWIQQAWFLYDG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.43, ALogP 4.03, HBA 5, HBD 1, PSA 50.28, QED 0.77