lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/NC(=O)c1ccncc1
InChIKey: PENRQAZKYXZDQN-LFVJCYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.48, ALogP 3.33, HBA 6, HBD 1, PSA 75.41, QED 0.54
Compound (SMILES): CC1CCC(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)CC1
InChIKey: AQDJQCKVDFDMRV-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 423.56, ALogP 3.95, HBA 5, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\c2ccccc2)c2ccncc2)cc1
InChIKey: NHJBBWCEIPXIFA-ZBJSNUHESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.36, ALogP 4, HBA 4, HBD 0, PSA 51.55, QED 0.42
Compound (SMILES): CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O
InChIKey: OQQSEIFIYBGENS-LICLKQGHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 379.39, ALogP 2.32, HBA 7, HBD 2, PSA 131.13, QED 0.43
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: ZHQFDFNOWCGLLO-RIYZIHGNSA-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 318.25, ALogP 1.79, HBA 7, HBD 1, PSA 140.88, QED 0.49
Compound (SMILES): Cc1ccsc1/C=N/Nc1nc(Cl)c(Cl)cc1Cl
InChIKey: ATZUXYPQKXMKII-PJQLUOCWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.63, ALogP 4.86, HBA 4, HBD 1, PSA 37.28, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3ccccc3[N+](=O)[O-])c3ccccc3n2)cc1
InChIKey: VOJQDEFGADZOJT-OEAKJJBVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.41, ALogP 4.96, HBA 6, HBD 1, PSA 93.31, QED 0.3
Compound (SMILES): Oc1ccc(/C=N/n2cncn2)cc1O
InChIKey: SKAUVSJLWIQLBR-NYYWCZLTSA-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 = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 204.19, ALogP 0.57, HBA 6, HBD 2, PSA 83.53, QED 0.55
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N/N=C/c2c(OC)ccc3ccccc23)cc1
InChIKey: GZQOXUUFNHJVBL-MTDXEUNCSA-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 503.58, ALogP 4.81, HBA 6, HBD 2, PSA 106.09, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: WDHALLBDPGWXSU-UFWORHAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.35, ALogP 2.47, HBA 7, HBD 1, PSA 112.29, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)nc1
InChIKey: DMRDBIFOILHUKV-WOJGMQOQSA-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 348.43, ALogP 2.26, HBA 6, HBD 2, PSA 94.89, QED 0.59
Compound (SMILES): COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O
InChIKey: XNWDIZDSFYAREL-DEDYPNTBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.46, ALogP 2.23, HBA 9, HBD 2, PSA 99, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(N)=O)cc([N+](=O)[O-])c1O
InChIKey: SCPTZWUKOOHLEG-NYYWCZLTSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 254.2, ALogP 0.31, HBA 6, HBD 3, PSA 140.08, QED 0.4
Compound (SMILES): COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: DVOYPWBNQPJMPJ-KCSSXMTESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 590.66, ALogP 3.64, HBA 8, HBD 2, PSA 139.54, QED 0.18
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2ccccc2)c(O)c1
InChIKey: VKZXHNORZJCJDH-QGOAFFKASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.38, ALogP 3.68, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): CCOc1ccccc1/N=C1/SCCCN1C.I
InChIKey: ZJNNFNCGBYMQNU-IERUDJENSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 4395 nM (pChEMBL 5.360000133514404)
Descriptors: MW 250.37, ALogP 3.14, HBA 3, HBD 0, PSA 24.83, QED 0.82
Compound (SMILES): COc1ccc(/C(C)=N/N2C(=O)c3ccccc3NC2c2ccc(O)c(OC)c2)cc1
InChIKey: DKZHMKMREXNSFR-CVKSISIWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.47, ALogP 4.4, HBA 6, HBD 2, PSA 83.39, QED 0.6
Compound (SMILES): CCCCNC(=O)N(O)C1N(/N=C/c2ccccc2O)C(=S)SC1(C)C
InChIKey: LKEJRQHWIYWHOR-YBFXNURJSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.54, ALogP 3.37, HBA 6, HBD 3, PSA 88.4, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc(Cl)c(C(=O)O)c3)cc2OC)cc1
InChIKey: ZIKNNCHRZJGBJL-DHRITJCHSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.87, ALogP 4.72, HBA 7, HBD 2, PSA 106.45, QED 0.22
Compound (SMILES): C/C(CC1CC(C)(C)OC1=O)=N\NC(N)=S
InChIKey: GVWJKWINDZCJTD-WUXMJOGZSA-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 243.33, ALogP 0.93, HBA 4, HBD 2, PSA 76.71, QED 0.33
Compound (SMILES): Cl.Nn1cnnc1N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: SNDBUJJWVFFMOR-QPZBGDMRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.01, ALogP 1.67, HBA 7, HBD 3, PSA 101.35, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: CJSCDVGZLMOFLO-ZVHZXABRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.45, ALogP 2.72, HBA 5, HBD 3, PSA 108.89, QED 0.38
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: UPRJRIMOUHFTKA-UFFVCSGVSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.35, ALogP 2.69, HBA 9, HBD 0, PSA 121.74, QED 0.2
Compound (SMILES): O=[N+]([O-])c1cccc(N/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIKey: NNRLZDQFBNPUON-QGOAFFKASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 2.88, HBA 6, HBD 1, PSA 80, QED 0.52
Compound (SMILES): COc1cccc(C2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1OC
InChIKey: NSORTSDKYXPARM-JLPGSUDCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): Cc1cc(O)ccc1/N=C/c1c(C(F)(F)F)n[nH]c1O
InChIKey: HHIDBKPOXBPKFC-FZSIALSZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.23, ALogP 2.9, HBA 4, HBD 3, PSA 81.5, QED 0.74
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIKey: PNAZGMAQDPMFIA-LTGZKZEYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.42, ALogP 3.83, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CCOC(=O)C1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)C1
InChIKey: XSXCSYAHZMXMRV-ZPHPHTNESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.5, ALogP 3.88, HBA 7, HBD 1, PSA 86.45, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=S)N/N=C/c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: YHJDAQREFKAHPQ-BUVRLJJBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.61, ALogP 3.97, HBA 4, HBD 3, PSA 89.59, QED 0.31
Compound (SMILES): C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C
InChIKey: QSEGVTDFOQPCDJ-FOWTUZBSSA-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 370.43, ALogP 2.06, HBA 7, HBD 1, PSA 114.14, QED 0.47
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1
InChIKey: OJHNAPMDUGXXLJ-OEAKJJBVSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 407.5, ALogP 2.99, HBA 7, HBD 2, PSA 92.84, QED 0.39
Compound (SMILES): COCCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIKey: CZYSUKRIVSHGPN-PNHLSOANSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 524.65, ALogP 4.01, HBA 8, HBD 1, PSA 116.64, QED 0.36
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(NC(C)C)s1
InChIKey: QXOQXGKMDORREL-APJXURGLSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.41, ALogP 2.83, HBA 8, HBD 3, PSA 105.68, QED 0.32
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1
InChIKey: SWFMZGJYGOOXLG-HMMYKYKNSA-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 393.51, ALogP 2.58, HBA 5, HBD 1, PSA 95.91, QED 0.75
Compound (SMILES): O=C(CCCC(=O)Nc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: MISVLKVZKXJZGF-RGVLZGJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.26, ALogP 3.32, HBA 6, HBD 3, PSA 133.93, QED 0.32
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)C(C)(C)C
InChIKey: BTWCGUSSPMYFJJ-MOHJPFBDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 426.47, ALogP 1.95, HBA 8, HBD 0, PSA 104.26, QED 0.46
Compound (SMILES): COc1ccc(/C(C)=N/Nc2nncc3ccccc23)cc1
InChIKey: NGPIFBUOEAGNCR-XDHOZWIPSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.34, ALogP 3.47, HBA 5, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): CC(Nc1cccc2ccccc12)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: WIMFHPKYBHCUFP-FYJGNVAPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.39, ALogP 3.7, HBA 5, HBD 2, PSA 96.63, QED 0.4
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3cc(O)ccc3cc2C(N)=O)c1
InChIKey: KZEADLVWXDALNK-ZZEZOPTASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.34, ALogP 2.49, HBA 6, HBD 2, PSA 107.28, QED 0.76
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: CVPVTYJPTQCEBK-GIJQJNRQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.31, ALogP 2.09, HBA 6, HBD 1, PSA 102.42, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3O)c(C)c2c1
InChIKey: SWMNLIQMLPHHHS-VXLYETTFSA-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 307.35, ALogP 3.25, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2ccccc2Br)c1O
InChIKey: RSAYOSYNEADMQN-CNHKJKLMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.2, ALogP 2.11, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): COCC(=O)N/N=C\c1cccc(OC)c1OC/C=C/c1ccccc1
InChIKey: FZTOQPYIWWBUAX-CRZZXXEWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 2.88, HBA 5, HBD 1, PSA 69.15, QED 0.56
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/NC(=O)c2cc3ccccc3o2)c1C
InChIKey: RCYSCGAQOWEWDJ-DHRITJCHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.45, ALogP 4.61, HBA 5, HBD 2, PSA 96.83, QED 0.37
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N3C[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)no2)cc1
InChIKey: DOFNVVXTRBWLGJ-LRNSACPNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.47, ALogP 4.11, HBA 5, HBD 0, PSA 72.64, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: MSJXYPQBMKXELD-FYJGNVAPSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 373.84, ALogP 2.95, HBA 5, HBD 1, PSA 63.16, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(/C(C#N)=N\O)=NC(C)(C)C2
InChIKey: LSNJMZMIBWMKJT-WQRHYEAKSA-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 287.32, ALogP 2.18, HBA 6, HBD 1, PSA 87.2, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc2cccnc2c1)c1ccco1
InChIKey: VPGNYSZKJPPHOY-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.27, ALogP 2.59, HBA 4, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): CCc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1
InChIKey: FHKPGTROQGHUSW-HMMYKYKNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17647 nM (pChEMBL 4.75)
Descriptors: MW 294.4, ALogP 2.8, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): O=C(CC1SC(N/N=C/c2ccco2)=NC1=O)Nc1cccc(Cl)c1Cl
InChIKey: DWAGVSGJBODARQ-UFWORHAWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.27, ALogP 3.54, HBA 6, HBD 2, PSA 96.06, QED 0.58
Compound (SMILES): C=CCOc1ccccc1/C=N/NC(=O)c1ccc(Cl)cc1Cl
InChIKey: LEKJJGRZVQTHFH-RGVLZGJSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.22, ALogP 4.32, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(/N=C/c2c(C)nn(-c3ccccc3)c2Cl)c1
InChIKey: HBVVOGXOEJRPQF-OVVQPSECSA-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 500.07, ALogP 5.22, HBA 6, HBD 0, PSA 70.8, QED 0.4
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: OHDZQVXPWCXBMO-UDWIEESQSA-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 = 7025.4 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.46, ALogP 2.51, HBA 6, HBD 3, PSA 83.58, QED 0.37
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2ccccc2C)c1O
InChIKey: ZSWKABVFLVZEJK-VXLYETTFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.38, ALogP 2.57, HBA 7, HBD 3, PSA 126.09, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C(N)N)cc1
InChIKey: KCHFGJOXPLWNIY-VCHYOVAHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.39, ALogP 1.37, HBA 5, HBD 2, PSA 120.13, QED 0.37
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: IKQRPKIHRVKYDG-LHLOQNFPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.52, ALogP 3.06, HBA 8, HBD 0, PSA 101.75, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3ncccc23)c1
InChIKey: ZTJJRSBYMLJRGS-VCHYOVAHSA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.28, ALogP 3.6, HBA 5, HBD 1, PSA 88.62, QED 0.45
Compound (SMILES): O=S1(=O)N=C(N/N=C/C=C/c2ccccc2)c2ccccc21
InChIKey: NGXHCDTWYUEPMU-YIERNNEGSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.37, ALogP 2.42, HBA 4, HBD 1, PSA 70.89, QED 0.7
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)c(OC)c1
InChIKey: XLXJSSLGTLNVHC-BUVRLJJBSA-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 390.44, ALogP 4.05, HBA 5, HBD 1, PSA 69.15, QED 0.47
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)o1
InChIKey: UKNKEGYIDYLOHW-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.56, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: HFCJLKZGRPUKMW-OQLLNIDSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.46, ALogP 3.87, HBA 6, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: LWSYTJWXSMGIKM-WSDLNYQXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.92, ALogP 4.57, HBA 7, HBD 1, PSA 60.89, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N=C(/Nc2ccccn2)c2ccccn2)cc1
InChIKey: MGSFMLQIWJDPBN-FYJGNVAPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.35, ALogP 3.28, HBA 6, HBD 1, PSA 105.67, QED 0.33
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1
InChIKey: AIXOHLPBLQAGLC-VCHYOVAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.32, ALogP 1.95, HBA 4, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(O)cc2)c1O
InChIKey: RFDATBVTFREXAW-REZTVBANSA-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 301.3, ALogP 1.06, HBA 6, HBD 4, PSA 115.04, QED 0.5
Compound (SMILES): C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: MPGMDASLHPHLCY-SGEDCAFJSA-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 568.7, ALogP 3.02, HBA 7, HBD 1, PSA 131.9, QED 0.36
Compound (SMILES): C/C(=N\NC1=NCCN1)c1ccc(N)c([N+](=O)[O-])c1
InChIKey: LAQRLYGYWHSSGZ-VIZOYTHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.27, ALogP 0.45, HBA 7, HBD 3, PSA 117.94, QED 0.32
Compound (SMILES): CCOC(=O)C1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)C1
InChIKey: WHHGFGLZIMTGAT-ZPHPHTNESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.95, ALogP 4.53, HBA 7, HBD 1, PSA 86.45, QED 0.41
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIKey: YOVABDCRZCCORI-BQYQJAHWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.19, ALogP 3.9, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): Cc1cccc(/C=N/NC(=O)CNc2cccc3ccccc23)n1
InChIKey: QYFCTZDWWHQJOL-CIAFOILYSA-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 318.38, ALogP 3.11, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: SNBQUQGFAGSHDO-RGVLZGJSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.46, ALogP 2.42, HBA 8, HBD 3, PSA 126.72, QED 0.25
Compound (SMILES): C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)c1ccco1
InChIKey: KWXHAMPTZJOYQQ-DJKKODMXSA-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 = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 354.19, ALogP 3.72, HBA 4, HBD 2, PSA 83.7, QED 0.63
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)n1
InChIKey: PKTASKLCUSKCBA-GIJQJNRQSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 342.79, ALogP 3.08, HBA 7, HBD 2, PSA 88.22, QED 0.56
Compound (SMILES): O=C(O)Cn1cc(/C=c2/sc3nc4ccccc4n3c2=O)c2ccccc21
InChIKey: WUFOGDSZFSPZPX-RQZCQDPDSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 375.41, ALogP 2.5, HBA 6, HBD 1, PSA 76.6, QED 0.53
Compound (SMILES): C/C(CC(=O)Nc1ccccc1[N+](=O)[O-])=N\NC(=O)COc1ccccc1C
InChIKey: QXKKCZWFMHHRLB-KGENOOAVSA-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 384.39, ALogP 2.8, HBA 6, HBD 2, PSA 122.93, QED 0.41
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(Br)s1
InChIKey: HRMQHUGYYPXLRI-VIZOYTHASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.27, ALogP 3.34, HBA 7, HBD 1, PSA 55.96, QED 0.57
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: UYXLZFYCFMBWSO-WSDLNYQXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.25, ALogP 4.1, HBA 4, HBD 2, PSA 91.9, QED 0.46
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)[nH]n1
InChIKey: VMTPHNGYTUPSMF-AWNIVKPZSA-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 289.25, ALogP 1.1, HBA 6, HBD 3, PSA 133.51, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: AIABCCLQLAWZCM-XMHGGMMESA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 2.76, HBA 6, HBD 0, PSA 71.21, QED 0.48
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C\c1ccc(Cl)c(Cl)c1
InChIKey: SYBGWTNYQSJREC-IDUWFGFVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.2, ALogP 2.35, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3)S/C2=N\c2ccccc2)cc1
InChIKey: PVEGYBSRGYOIOD-FCQUAONHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 4.69, HBA 5, HBD 0, PSA 66.81, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccco2)c1
InChIKey: AGGKTSDUSOKKDG-XNTDXEJSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 1.85, HBA 5, HBD 2, PSA 86.94, QED 0.49
Compound (SMILES): Cc1cccc(CN(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: WEAOIXXVZNSDMZ-YDZHTSKRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462, ALogP 4.05, HBA 5, HBD 1, PSA 78.84, QED 0.41
Compound (SMILES): CCCc1c(C)nn(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])c1C
InChIKey: BAUWXBLOCHWLKQ-HMMYKYKNSA-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 354.37, ALogP 2.99, HBA 8, HBD 1, PSA 126.21, QED 0.48
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1cccs1
InChIKey: CZMYZIQKPUVNON-LDADJPATSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 3.59, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): CCC(/C=N/NC(=O)c1ccccc1F)CC
InChIKey: ZXYJCYBGAOGFFM-OQLLNIDSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 236.29, ALogP 2.98, HBA 2, HBD 1, PSA 41.46, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1
InChIKey: SNBBGQVXDNUNDG-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): O=C(CCC(=O)N/N=C/c1ccccc1O)NCc1ccccc1
InChIKey: XOHJUOZUJUJCKX-DEDYPNTBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.94, HBA 4, HBD 3, PSA 90.79, QED 0.54
Compound (SMILES): Cc1cc(/C=N\NC(=O)c2cccs2)c(C)n1-c1ccc2ncccc2c1
InChIKey: CPFCFQIAIRSHKJ-QRVIBDJDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.47, ALogP 4.47, HBA 5, HBD 1, PSA 59.28, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cc2oc3c(c2c(/C=N/Cc2ccncc2)c1O)CCCC3
InChIKey: NARWFDHOCNXDML-SRZZPIQSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.36, ALogP 3.94, HBA 6, HBD 1, PSA 101.76, QED 0.44