lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(N)c(C(=O)c2ccc(F)cc2F)c(=O)n(C)c1=O
InChIKey: QOCYCMJIIVBMQY-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 295.25, ALogP 0.18, HBA 6, HBD 1, PSA 87.09, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccc(F)cc2)on1)N1CCOCC1
InChIKey: YMMHVTMLKWMXID-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.27, ALogP 1.95, HBA 4, HBD 0, PSA 55.57, QED 0.84
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CN2C(=O)NC3(CCCCC3C)C2=O)n1
InChIKey: NUIUTSLPBYRSLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.47, ALogP 2.51, HBA 7, HBD 3, PSA 126.13, QED 0.68
Compound (SMILES): CN(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1
InChIKey: VAJBWFNCXKTBTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.33, ALogP 3.78, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCOc1cc(NC(=O)CC(C)C)c(OCC)cc1N=C(S)Nc1cccc(C)c1
InChIKey: SMSFAPIETRMJBD-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 = 44327.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.59, ALogP 5.81, HBA 4, HBD 3, PSA 71.95, QED 0.27
Compound (SMILES): CCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3
InChIKey: YKSYGLXHLSPWLB-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 311.34, ALogP 3.29, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccc(OCC)cc2)CC(=O)N1
InChIKey: FTQSOXVRBMCMEO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.41, ALogP 3.34, HBA 4, HBD 1, PSA 62.12, QED 0.82
Compound (SMILES): Cc1ccccc1-n1nnnc1SCC(C)C
InChIKey: ULOXTMFUXGEQAO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 248.35, ALogP 2.72, HBA 5, HBD 0, PSA 43.6, QED 0.78
Compound (SMILES): CCCCN(c1ccccc1)c1ncnc(N)c1[N+](=O)[O-]
InChIKey: ZTWDBAHQZUHANY-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  39690 nM (pChEMBL 4.401000022888184)
Descriptors: MW 287.32, ALogP 2.91, HBA 6, HBD 1, PSA 98.18, QED 0.65
Compound (SMILES): O=C(NCc1ccco1)c1ccc(COc2cc(Cl)ccc2Cl)cc1
InChIKey: XHGMBYMMYAIVTH-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 376.24, ALogP 5.1, HBA 3, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccco1
InChIKey: UGKMEBOQZSRLDJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 454.58, ALogP 4.04, HBA 9, HBD 2, PSA 97.87, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChIKey: HFVMLYAGWXSTQI-QYXZOKGRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.43, ALogP 4.76, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCOC(=O)CN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XZDMINJIGGIHIO-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 423.49, ALogP 2.47, HBA 7, HBD 0, PSA 91.37, QED 0.54
Compound (SMILES): CCCOc1cccc(-c2cc(-c3nnc(S)n3CC)c3ccccc3n2)c1
InChIKey: CNWLSQHCOWUMBV-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.51, ALogP 5.26, HBA 6, HBD 1, PSA 52.83, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCC2CCCO2)c(C)n1CC
InChIKey: QMHVCUWBARROGQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.41, ALogP 2.21, HBA 5, HBD 1, PSA 69.56, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: AGJWDAPBMDXZIU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 435.93, ALogP 2.51, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): N#CC1(c2ccccc2)CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1
InChIKey: NJYOKCRSQLNBIM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.42, ALogP 3.01, HBA 4, HBD 0, PSA 64.41, QED 0.77
Compound (SMILES): Cc1nc(N2CCOCC2)c2cc(-c3ccccc3)sc2n1
InChIKey: FSMZEHQTYAMEMO-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 311.41, ALogP 3.5, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc(C)c1C
InChIKey: MCSUUYUJASNYEO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.43, ALogP 2.05, HBA 8, HBD 2, PSA 123.94, QED 0.64
Compound (SMILES): CC(C)c1ccc(NC(=S)N2CCCC2)cc1
InChIKey: NQBWPHPQRWUHIW-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 248.39, ALogP 3.6, HBA 1, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1C
InChIKey: FYKUTQMGKSGWBF-MKMNVTDBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.34, ALogP 2.4, HBA 6, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): COCCCN=C(S)NNC(=O)c1csc2ccccc12
InChIKey: ZVKAMSBOZBTBAO-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 323.44, ALogP 2.46, HBA 4, HBD 3, PSA 62.72, QED 0.26
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccccc2F)c(C(N)=O)c1C
InChIKey: JNQZNQHYIWDNJQ-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 350.37, ALogP 2.72, HBA 5, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cnccn1
InChIKey: KRSPQOBHALWNDE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.44, ALogP 3.13, HBA 5, HBD 0, PSA 72.39, QED 0.77
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2ncccn2)CC1
InChIKey: KSCUBRSLKBLTDS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.31, ALogP 1.58, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1ccccn1
InChIKey: SZZMIYAAGIQGBO-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.29, ALogP 3.08, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCOC(=O)N=S(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIKey: UUMFTMJRVGLCSF-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 384.8, ALogP 4.23, HBA 6, HBD 0, PSA 108.1, QED 0.56
Compound (SMILES): Cc1cccn2c1nc(=S)n2C(=O)c1ccco1
InChIKey: WNIUKJQZBCDFAN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.29, ALogP 2.46, HBA 6, HBD 0, PSA 52.44, QED 0.63
Compound (SMILES): CCCCN=C(S)NNC(=O)c1cc(C2CC2)nc2ccccc12
InChIKey: AUWMAOQAGKAHLI-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 342.47, ALogP 3.43, HBA 3, HBD 3, PSA 66.38, QED 0.26
Compound (SMILES): COc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: RNCVZDYLLRNGFK-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 432.57, ALogP 3.38, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): CNC(=O)COc1ccc(C=O)cc1OC
InChIKey: DYSUWBZLDDHWMV-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 223.23, ALogP 0.63, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): O=C(COC(=O)CCC1CCCC1)NCc1ccc(Cl)cc1
InChIKey: PQOJVWDDEMMQMY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.82, ALogP 3.47, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CC(NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc2ccccc2[nH]1
InChIKey: MDHGRLQRUCJZPE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.45, ALogP 2.3, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIKey: BYJRJNSXUPWIBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.45, ALogP 3.24, HBA 6, HBD 2, PSA 110.28, QED 0.72
Compound (SMILES): Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: PUPHDMNOAORYGQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.5, ALogP 2.15, HBA 8, HBD 1, PSA 105.65, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2csc3c2CCCC3)c1
InChIKey: IGSXRCABPJEKHQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.41, ALogP 4.47, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2ccccc2F)c(O)c2ccccc21
InChIKey: HMVQWQWQYXZBCW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.38, ALogP 3.9, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)NCCCSC1CCCCC1
InChIKey: PBIHNXAJBLOCMX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.99, ALogP 5.61, HBA 2, HBD 2, PSA 24.39, QED 0.3
Compound (SMILES): COC(=O)c1ccc(Cn2c(O)c(N=O)c3ccccc32)o1
InChIKey: FDIJDZRTSVQRSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.27, ALogP 3.17, HBA 7, HBD 1, PSA 94.03, QED 0.59
Compound (SMILES): Br.CC1CCN(CC(=O)c2ccccc2Cl)CC1
InChIKey: QKFBNCCDUGOVNJ-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 251.76, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(COc1cccc(Oc2ccccc2)c1)Nc1ncccn1
InChIKey: JBPOWMPLLDXBQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.34, ALogP 3.29, HBA 5, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1OC
InChIKey: VTKJAYVVGKZWNK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.48, ALogP 2.62, HBA 7, HBD 3, PSA 114.72, QED 0.41
Compound (SMILES): Cc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)cc1
InChIKey: PUULLVSJRVFHAN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 277.37, ALogP 4.44, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(C)c1ccccc1
InChIKey: PODQNWJVCOKAIM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.85, ALogP 4.37, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COCCNc1nc(-c2cc(C)n(CCc3ccc(OC)cc3)c2C)cs1
InChIKey: RZRPPPRBJOJFMQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.53, ALogP 4.54, HBA 6, HBD 1, PSA 48.31, QED 0.55
Compound (SMILES): CCCCCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1
InChIKey: APLNGMLQTZGFFH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.51, ALogP 4.55, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2cccnc2)c1
InChIKey: YXELZTXMRUJORF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1cccc(-c2nc3ccccc3s2)c1
InChIKey: HROHCTACUYNNLZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.32, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1
InChIKey: RZUNWHFACXXCOI-URKOMERPSA-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 637.14, ALogP 5.53, HBA 6, HBD 2, PSA 123.32, QED 0.24
Compound (SMILES): O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: AFMMLOHZMBEPQA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 338.48, ALogP 4.69, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)cc2)cc1
InChIKey: HFCFHLAUGZJMMT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.46, ALogP 3.08, HBA 5, HBD 2, PSA 97.64, QED 0.61
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(N)=O
InChIKey: AZJFINLLXSCCKK-LICLKQGHSA-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 452.47, ALogP 1.79, HBA 6, HBD 3, PSA 140.06, QED 0.39
Compound (SMILES): CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: NTQJQUBFKUXRLY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 420.45, ALogP -0.23, HBA 8, HBD 1, PSA 123.62, QED 0.55
Compound (SMILES): O=C(CCCCCN1C(=O)CCC1=O)NCc1ccccc1
InChIKey: FWGHCKUBNHMJKN-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 302.37, ALogP 2.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): COc1cccc(COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1
InChIKey: LLQGPKJQLXPPEA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.47, ALogP 4.1, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: GLAWYAWZCSJADE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 576.76, ALogP 3.88, HBA 7, HBD 1, PSA 114.9, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)c1ccco1
InChIKey: ULJSXEUIQRCYRN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.36, ALogP 5.48, HBA 3, HBD 1, PSA 51.47, QED 0.54
Compound (SMILES): CC(=O)NC1(c2cccc(F)c2)CCN(CC(=O)NC2CCCCC2)CC1
InChIKey: IHXVAVRMVALHER-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.49, ALogP 2.7, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): Br.COc1ccccc1N1Cc2ccccc2C1
InChIKey: MZPNPSDPZAHXOL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.29, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCC(C)[C@H](NC(=O)NCc1cccc(OC)c1)C(=O)OC
InChIKey: CNWMWEBFBACSHP-IAXJKZSUSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 308.38, ALogP 2.08, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCC2(CC1)OCCO2
InChIKey: RTKFVHWSNZTXBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.45, ALogP 2.23, HBA 6, HBD 0, PSA 86.05, QED 0.79
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C(C)CC(C)(C)O)CC1
InChIKey: YKGSXOYZEVXYFG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.53, ALogP 3.43, HBA 5, HBD 1, PSA 59, QED 0.7
Compound (SMILES): O=C(c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)N1CCN(c2ccccc2)CC1
InChIKey: UGTDTSSKFQDGKQ-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 415.49, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): Cc1c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: OWPYXGRYYOBCNG-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.47, ALogP 1.62, HBA 6, HBD 1, PSA 93.41, QED 0.6
Compound (SMILES): CCCCCOCC(O)CCC(=O)NN
InChIKey: INDRGTVJJVKGCG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 218.3, ALogP 0.32, HBA 4, HBD 3, PSA 84.58, QED 0.23
Compound (SMILES): Cc1nnc(-c2ccco2)c2cn(-c3cccc(Br)c3)nc12
InChIKey: VEFGOQCPPLXOMH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.2, ALogP 4.15, HBA 5, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): C=CCC(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIKey: PCYJAFNIZBWRLN-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 309.36, ALogP 2.68, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)Nc1sccc1-c1nc2ccccc2s1
InChIKey: XPRSZXMNSHROBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.48, ALogP 5.68, HBA 5, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC1(C)Cc2nc(S)c(C#N)cc2CO1
InChIKey: AANBKZHRRDCEMS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 220.3, ALogP 2.09, HBA 4, HBD 1, PSA 45.91, QED 0.68
Compound (SMILES): Fc1ccc(C2=CCN(C(c3ccc(Cl)cc3)c3nnnn3Cc3ccccc3)CC2)cc1
InChIKey: QCQGISQRRBMJJS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.96, ALogP 5.39, HBA 5, HBD 0, PSA 46.84, QED 0.39
Compound (SMILES): O=C(NN=C(Cc1ccccc1)Cc1ccccc1)C1CC1
InChIKey: FKMOCBLDZRIROX-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 292.38, ALogP 3.35, HBA 2, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIKey: CBZWKEBPRUQDTD-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 381.41, ALogP 3.21, HBA 6, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): O=C(O)CSc1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12
InChIKey: IXYRAQRWNWECSO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 32385.7 nM (pChEMBL 4.489999771118164)
Descriptors: MW 506.54, ALogP 4.83, HBA 8, HBD 2, PSA 108.97, QED 0.25
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)SC(C)C(=O)N3)CC1
InChIKey: CJDPDZDCFJYJSR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.49, ALogP 1.58, HBA 6, HBD 1, PSA 96.02, QED 0.83
Compound (SMILES): O=C(NCc1ccco1)/C(=C/c1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1
InChIKey: VINPCDGKFFXKCS-SFQUDFHCSA-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 411.38, ALogP 5.03, HBA 3, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): CCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1CC
InChIKey: YBLXIFUJHMLOES-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 365.48, ALogP 4.21, HBA 4, HBD 1, PSA 56.15, QED 0.58
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C2(CCC3(CC2)OCCO3)C2CC3(CC=C12)OCCO3
InChIKey: QGVWZGDFFYTLES-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.46, ALogP 2.15, HBA 8, HBD 1, PSA 134.31, QED 0.64
Compound (SMILES): COCCCN=C(S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: ROABQAIEIZPSNE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.54, ALogP 2.03, HBA 8, HBD 3, PSA 124.03, QED 0.22
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccccc1C(=O)O
InChIKey: PVKFXHAAWIJXME-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.74, ALogP 1.88, HBA 4, HBD 3, PSA 104.73, QED 0.72
Compound (SMILES): Nc1ncc(-n2cncn2)c(-c2ccccc2)n1
InChIKey: KMSMPFAZCACHGL-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 238.25, ALogP 1.31, HBA 6, HBD 1, PSA 82.51, QED 0.73
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCCC1
InChIKey: NMSVMZREQJGTQU-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 285.37, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Clc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: SFVHGAPJVQGNSZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.72, ALogP 3.1, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3[nH]c(C)cc3c2)cc1
InChIKey: VSGHVOJBOGEZFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.44, ALogP 2.91, HBA 3, HBD 3, PSA 91.06, QED 0.66
Compound (SMILES): CCOc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc(OCC)c1OCC
InChIKey: KFUAKVXYJSPVEL-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 399.49, ALogP 3.24, HBA 6, HBD 0, PSA 64.13, QED 0.68
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCc2cccc(C)n2)no1
InChIKey: QJHQJRUTLSWCDT-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 369.45, ALogP 3.61, HBA 6, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCO2
InChIKey: UVBKTJBCXBXKFI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.38, ALogP 3.57, HBA 3, HBD 1, PSA 65.36, QED 0.92
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1
InChIKey: ILDYVSBUCGWJHT-CAPFRKAQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.59, ALogP 2.86, HBA 7, HBD 1, PSA 111.97, QED 0.46
Compound (SMILES): NC(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1
InChIKey: NLPLVUBYNFRJNT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.28, ALogP 3.11, HBA 3, HBD 1, PSA 69.12, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: HGWIHWXUBKDSCF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.6, ALogP 4.57, HBA 9, HBD 1, PSA 103.43, QED 0.21