lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3cccnc3)o2)c1
InChIKey: UOEZKURIDUIXQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.46, ALogP 3.66, HBA 8, HBD 1, PSA 99.37, QED 0.54
Compound (SMILES): CC(C)CCC(CC(C)O)c1nnc(S)n1-c1ccccc1
InChIKey: UTESJULFGYSALG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.47, ALogP 3.85, HBA 5, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)o1
InChIKey: ISIRWFPFTBARTP-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 378.39, ALogP 2.63, HBA 8, HBD 0, PSA 92.15, QED 0.51
Compound (SMILES): CCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: UQMCQZMDTPQTKT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.34, ALogP 2, HBA 4, HBD 2, PSA 84.27, QED 0.37
Compound (SMILES): COc1ccc2occ(C(=O)c3coc4ccc(O)c(CN(C)C)c34)c2c1.Cl
InChIKey: MPQRWCHTQKSNRK-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 365.39, ALogP 4.19, HBA 6, HBD 1, PSA 76.05, QED 0.53
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1cccc(Br)c1
InChIKey: WGNDXCNMEZTRAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.22, ALogP 2.6, HBA 6, HBD 0, PSA 72.91, QED 0.43
Compound (SMILES): O=C(CCn1cnc2ccccc21)N=Nc1c(O)[nH]c2ccccc12
InChIKey: PBCLVRDXTUXKOC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.35, ALogP 3.92, HBA 5, HBD 2, PSA 95.63, QED 0.55
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2C)sc2c1CCC2
InChIKey: LZPGPIQYAOWLOD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.5, ALogP 4.75, HBA 4, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): Cc1c(OCc2ccc(Cl)cc2)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: PHMCLFCKQHCPPX-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 429.23, ALogP 5.45, HBA 4, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): CCOc1ccc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2c1
InChIKey: UHDMXBGJUJZCQP-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 374.45, ALogP 3.23, HBA 6, HBD 1, PSA 70.17, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)n(O)c2ccc(Cl)cc2c1=O
InChIKey: FGPVXHKSSIFFCD-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 281.7, ALogP 2.38, HBA 5, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC
InChIKey: PWZIWBASJSEUHI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.42, ALogP 2.39, HBA 6, HBD 0, PSA 71.97, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1
InChIKey: XOJBAQLBKXHBEW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.42, ALogP 3.84, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1
InChIKey: HFRAQUQLSKDGPJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.38, ALogP 4.23, HBA 6, HBD 2, PSA 89.86, QED 0.58
Compound (SMILES): COC(=O)c1ccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: RYAWHFUTWFDIPA-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 349.36, ALogP 2.2, HBA 6, HBD 1, PSA 98.77, QED 0.66
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIKey: NWJLMOUTCMEVGX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.36, ALogP 3.53, HBA 6, HBD 1, PSA 94.36, QED 0.56
Compound (SMILES): CC1=C(C(N)=O)C(c2cccnc2)n2nc(-c3cccc(C)c3)nc2N1
InChIKey: SFDLCJVEEGBZRJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.39, ALogP 2.42, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: GBZOFKXYVKCCTI-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 391.86, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1
InChIKey: DFAVJEXJYJYTHG-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 283.34, ALogP 2.88, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): COc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)c1
InChIKey: FTFNOASSYFXCRG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.49, ALogP 2.75, HBA 8, HBD 0, PSA 82.37, QED 0.58
Compound (SMILES): COc1ccc(Nc2nc(OC)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1
InChIKey: QJXKMQJHJNWCSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.49, ALogP 2.97, HBA 9, HBD 1, PSA 84.87, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OC1CN2CCC1CC2
InChIKey: QCWZYJPDPROWAC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.75, ALogP 2.98, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3cccc(F)c3)o2)c2ccccc12
InChIKey: FYHQPNZZVXKHJM-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 345.37, ALogP 5.8, HBA 2, HBD 1, PSA 42.24, QED 0.51
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1
InChIKey: SINRHXNHUKLBPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.6, ALogP 4.2, HBA 4, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): COc1cccc(Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: ZTQIQQGRCNJUPF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)CC2=O)cc1
InChIKey: UHYDDPZFNCGYRW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.37, ALogP 3.03, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): Cn1c(-c2ccccc2)c(C(=O)CC#N)c2ccccc21
InChIKey: PDGSUVUSLPTBIF-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 274.32, ALogP 3.94, HBA 3, HBD 0, PSA 45.79, QED 0.68
Compound (SMILES): S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: GOCMUHZLLLTNGC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.52, ALogP 3.74, HBA 5, HBD 2, PSA 56.32, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)CSc2n[nH]c(N)n2)C3c2ccc(OC)cc2)cc1
InChIKey: ZAPJOTSMCJLDEV-NBVRZTHBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 504.62, ALogP 4.32, HBA 8, HBD 2, PSA 118.72, QED 0.46
Compound (SMILES): N#Cc1c(N2CCCC(O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C12CC3CC(CC(C3)C1)C2
InChIKey: KZXIXPOPZHAIFY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.58, ALogP 2.48, HBA 8, HBD 3, PSA 145.39, QED 0.6
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Br)s1
InChIKey: UMSIHSUHJNCUDJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.18, ALogP 3.22, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)c(C#N)c(=O)o1
InChIKey: DNYFSEWTNOCIKZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.36, ALogP 1.44, HBA 7, HBD 0, PSA 76.61, QED 0.83
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: AGLPRANUXCSKTJ-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 416.3, ALogP 4.05, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChIKey: RHPXYZMDLOJTFF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 16330 nM (pChEMBL 4.789999961853027)
Descriptors: MW 234.19, ALogP 0.13, HBA 6, HBD 3, PSA 143.76, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1
InChIKey: RYHWSKDNIQVBKD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.41, ALogP 4.83, HBA 6, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): Cc1cc(C)n2c(nc3ccccc32)c1C(=O)NCc1ccccc1
InChIKey: RPAMYTWENBHQQA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.4, ALogP 4.03, HBA 3, HBD 1, PSA 46.4, QED 0.62
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: OTFKDWIYZMRZMS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.38, ALogP 3.87, HBA 5, HBD 2, PSA 76.6, QED 0.71
Compound (SMILES): O=C1CN(c2ccc(Br)cc2)C(=O)N1CC(=O)N1CCCc2ccccc21
InChIKey: GWERRMPVBJOLKR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.29, ALogP 3.2, HBA 3, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): COC(=O)c1c(O)[n+]([O-])c2ccc(OC)cc2[n+]1[O-]
InChIKey: UGZFOKSLZMJIIW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 266.21, ALogP -0.39, HBA 6, HBD 1, PSA 109.64, QED 0.45
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCc1ccco1
InChIKey: XOFNCPWBUITSOU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 255.23, ALogP 3.01, HBA 6, HBD 1, PSA 88.13, QED 0.77
Compound (SMILES): N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccc(F)cc1
InChIKey: YKZFLOSHBXMUDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.27, ALogP 3.01, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): CC(C)OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.Cl
InChIKey: UKEWYXQQMGZDBG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 425.53, ALogP 1.84, HBA 6, HBD 1, PSA 73.32, QED 0.65
Compound (SMILES): C#CCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OC
InChIKey: QMBJMLWHKVDQDJ-IZZDOVSWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.17, ALogP 2.79, HBA 5, HBD 0, PSA 57.12, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)cc1OC
InChIKey: MMMCRMCJCWVNQX-UDIJICLVSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.39, ALogP 3.9, HBA 5, HBD 1, PSA 62.62, QED 0.84
Compound (SMILES): Fc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: YZNVRCSSXIMAAC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.72, ALogP 4.73, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COc1ccccc1CNCC(=O)Nc1ccccc1-n1cccc1.Cl
InChIKey: PNZUPVQLIMAJBL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.41, ALogP 3.21, HBA 4, HBD 2, PSA 55.29, QED 0.7
Compound (SMILES): Cc1ccn2cc(CCNS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)nc2c1
InChIKey: KWCCNVLHLXNSOG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.39, ALogP 3.32, HBA 4, HBD 1, PSA 63.47, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2nc(NCCCO)nc(-c3ccccc3)c2c1
InChIKey: FVEXFDLDVFOEDM-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 324.34, ALogP 3, HBA 6, HBD 2, PSA 101.18, QED 0.41
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2Cc2cccs2)cc1
InChIKey: LRGVFCRZKXPVPQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 431.58, ALogP 3.88, HBA 5, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): O=C(NNc1nc2ccccc2nc1C(F)(F)F)c1ccccc1
InChIKey: OVDUOVDGJRJMTM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.29, ALogP 3.41, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): CC1CCCN(CCCNC(=O)CCn2nc(-c3ccccc3)ccc2=O)C1
InChIKey: WESUQFRMVHBUEB-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.51, ALogP 2.54, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)c1cccs1
InChIKey: UMNFXMBKXPZOQX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.4, ALogP 3.3, HBA 6, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CCCOc1ccc(OC(=O)c2ccc(Br)o2)cc1
InChIKey: FMVFYKWYJMHNMM-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 325.16, ALogP 4.05, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): COCCn1c(C)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1C
InChIKey: KVAXACMZGUTIIU-GZTJUZNOSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.84, ALogP 3.5, HBA 4, HBD 1, PSA 63.57, QED 0.64
Compound (SMILES): COc1ccc(Cn2c(SCc3cc(C)ccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1
InChIKey: MJUUNVIXFDMFRG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.61, ALogP 5.5, HBA 7, HBD 1, PSA 69.36, QED 0.27
Compound (SMILES): CSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: SBEIFFDOHCBIQN-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 358.89, ALogP 5.61, HBA 4, HBD 1, PSA 56.38, QED 0.75
Compound (SMILES): Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: ZAFULIRXGRRKIP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  327.23 nM (pChEMBL 6.485000133514404)
Descriptors: MW 299.72, ALogP 2.26, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3
InChIKey: XMHKYVPBQFXGDE-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 386.52, ALogP 4.07, HBA 4, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1
InChIKey: JCAFGYWSIWYMOX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 236.27, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1
InChIKey: BHFOUJPUZNXZMH-LBOXEOMUSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 410.47, ALogP 1.95, HBA 5, HBD 2, PSA 114.09, QED 0.72
Compound (SMILES): CCc1cc(SC#N)ccc1N
InChIKey: MYASWBMTJGBRHC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 178.26, ALogP 2.4, HBA 3, HBD 1, PSA 49.81, QED 0.43
Compound (SMILES): [Br-].c1cnc(N2CC[N+]3(CCCC3)CC2)nc1
InChIKey: OYIPPQBBPVTVTR-UHFFFAOYSA-M
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 219.31, ALogP 0.91, HBA 3, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): CSc1ccc2nc(O)cc(C)c2c1
InChIKey: SDTDDKCWIYAIOT-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 205.28, ALogP 2.97, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIKey: NUKSYUDJHJWQBS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 484.53, ALogP 1.26, HBA 8, HBD 0, PSA 118.88, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)CC1
InChIKey: MIKJYSUXJDOGDD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.55, ALogP 3.43, HBA 7, HBD 0, PSA 88.77, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3cccs3)o2)c(OC)c1
InChIKey: AXASNGJFYKVYNA-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 362.43, ALogP 3.79, HBA 8, HBD 0, PSA 74.45, QED 0.47
Compound (SMILES): CCn1nc(NC(=O)c2cccnc2)c2cc3ccccc3nc21
InChIKey: FEBSQNKZKLHFOC-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 317.35, ALogP 3.25, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): O=C(CN1CCN(C2CCCCC2)CC1)c1ccc2cc[nH]c2c1
InChIKey: YBEOCDXVTWMXIC-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 325.46, ALogP 3.3, HBA 3, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc2c(OCc3nnc(-c4ccccc4Br)o3)ncnc2c1
InChIKey: WMBXXLUVJAZNPC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.2, ALogP 3.93, HBA 8, HBD 0, PSA 117.07, QED 0.35
Compound (SMILES): COc1ccc(C=O)cc1COc1ccc(C)cc1[N+](=O)[O-]
InChIKey: ANVVHXVNYURAKK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.3, ALogP 3.3, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): C=C(C(=O)c1ccccc1)C(c1ccccc1)C(C)C(=O)c1ccccc1
InChIKey: BCFFUTDQTAOCOQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 5.73, HBA 2, HBD 0, PSA 34.14, QED 0.4
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: RQLJIJHAACMTEA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.88, ALogP 4.5, HBA 7, HBD 1, PSA 98.02, QED 0.37
Compound (SMILES): CC(=O)Oc1ccc2oc(/C=C/N(C)C)c([N+](=O)[O-])c2c1
InChIKey: FUEGUVHMUOHCNU-VOTSOKGWSA-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 290.28, ALogP 2.8, HBA 6, HBD 0, PSA 85.82, QED 0.37
Compound (SMILES): Fc1ccccc1N=C(S)NCCc1ccc(Cl)cc1
InChIKey: KBYMTDYHEORINZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.81, ALogP 4.23, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIKey: YGOJFTIVHPUWHL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.63, ALogP 6.06, HBA 4, HBD 1, PSA 66.48, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1
InChIKey: OBCNPDFALJGFKU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.54, ALogP 2.48, HBA 7, HBD 2, PSA 115.34, QED 0.36
Compound (SMILES): Nc1cnn(C2OC(CO)C(O)C2O)c(=O)n1
InChIKey: OZQDLJNDRVBCST-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 22516 nM (pChEMBL 4.6479997634887695)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CCC(=O)O)c(C)c3cc2c1-c1ccccc1
InChIKey: UODLKUHOWBRKDI-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  13400 nM (pChEMBL 4.873000144958496)
Descriptors: MW 376.41, ALogP 5.15, HBA 4, HBD 1, PSA 80.65, QED 0.5
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCc2ccccc2)CC1
InChIKey: ZBHRLPNPRGWPMD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 294.4, ALogP 2.69, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): O=C(Oc1ccccc1)c1cccc2cccc(C(=O)Oc3ccccc3)c12
InChIKey: GQYNQDRPZODTON-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.39, ALogP 5.28, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O
InChIKey: QYCDXYOCOYXDDQ-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 266.23, ALogP 1.21, HBA 6, HBD 0, PSA 74.33, QED 0.78
Compound (SMILES): N#C/C(=C(/O)COC(=O)COc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: RWHNTTZTBVOSFP-VKAVYKQESA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.79, ALogP 3.63, HBA 6, HBD 2, PSA 108.23, QED 0.38
Compound (SMILES): Cc1ccc(CNCC(O)(c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AXYNUDBMBNQRFC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.42, ALogP 4.16, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C(C)C
InChIKey: IFTAFPVORLTORD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 446.59, ALogP 3.79, HBA 6, HBD 0, PSA 70.83, QED 0.56
Compound (SMILES): O=c1sc2ccccc2n1Cc1ccccc1
InChIKey: RPMOZTXHJDAKOV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.32, ALogP 3.11, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): COc1cccc(C(=O)c2sc(NC(C)C)nc2N)c1
InChIKey: UMWFADAYTHDOHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 291.38, ALogP 2.79, HBA 6, HBD 2, PSA 77.24, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(C)oc2C)CC1
InChIKey: DQUBKESNBROMKJ-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 314.38, ALogP 2.87, HBA 4, HBD 0, PSA 45.92, QED 0.87
Compound (SMILES): N#Cc1ccc(-c2ccc(F)cc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: CXXVUCMTJLITRN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.52, ALogP 4.91, HBA 6, HBD 1, PSA 89.57, QED 0.58
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2CCCC2)c(=O)n(C)c1=O
InChIKey: GTNNWTULKAFJEH-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 309.32, ALogP -0.42, HBA 8, HBD 1, PSA 113.39, QED 0.6
Compound (SMILES): Cn1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O
InChIKey: UNCPQGJJDZWQEE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.31, ALogP -0.37, HBA 6, HBD 1, PSA 91.55, QED 0.82
Compound (SMILES): Clc1ccc2ncc(-c3nnnn3-c3ccccc3)c(-c3ccccc3)c2c1
InChIKey: QCPYMEACPSNFNB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 8014 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.84, ALogP 5.2, HBA 5, HBD 0, PSA 56.49, QED 0.43