lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1
InChIKey: VVQAPUFZTFPCBA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.69, ALogP 3.48, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): [2H]c1c([2H])c([2H])c(-c2nc(N3CCCCCC3)sc2C(=O)c2ccccc2)c([2H])c1[2H]
InChIKey: NJGRPRMHPAPTDI-YKDUNGBSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.5, ALogP 5.42, HBA 4, HBD 0, PSA 33.2, QED 0.58
Compound (SMILES): Cc1cccc(OCC(=O)N(C)CCc2ccccn2)c1
InChIKey: KDWFMYHIJXZKIH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.36, ALogP 2.47, HBA 3, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Cc1n[nH]c(C)c1CCCCOc1ccccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: UOYIJGXUBLJSNC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.34, ALogP 3.34, HBA 4, HBD 1, PSA 81.05, QED 0.48
Compound (SMILES): CCOCCCN=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: PDZXWGHVQFKHFX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.5, ALogP 2.25, HBA 5, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: BNSHWEKHNGIVJJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 466.56, ALogP 3, HBA 8, HBD 1, PSA 106.52, QED 0.33
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)c(OC)c1OC
InChIKey: ALCIPBOWGZEBPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.52, ALogP 4.78, HBA 8, HBD 1, PSA 104.55, QED 0.42
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: NZAODKLESJBPSR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.44, ALogP 3.36, HBA 5, HBD 1, PSA 63.47, QED 0.73
Compound (SMILES): CCC(C)(C)NC(=O)/C=C/c1cccs1
InChIKey: SRJHQMXXXLYPKH-BQYQJAHWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.34, ALogP 3.07, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): NC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CCC2
InChIKey: BEDOWVBPFLCOBB-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 326.38, ALogP 3.33, HBA 4, HBD 2, PSA 85.33, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIKey: AWBOXXMREWGVIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.46, ALogP 2.6, HBA 9, HBD 3, PSA 148.62, QED 0.25
Compound (SMILES): CN1C(=O)C(=CNc2ncccn2)C(=O)N(C)C1=O
InChIKey: AJJTWTSNWROIPN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.24, ALogP -0.18, HBA 6, HBD 1, PSA 95.5, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: OSTAMRYLVYUNHF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 327.81, ALogP 4.08, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): Oc1ccccc1CN(Cc1ccco1)CC(O)COCc1ccc(Cl)cc1
InChIKey: CTVPWOGGAJWDEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.89, ALogP 4.22, HBA 5, HBD 2, PSA 66.07, QED 0.53
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O)Nc1ccc2c(c1)OCO2
InChIKey: WTVQAXPBZSEOLI-CNHKJKLMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.43, ALogP 3.57, HBA 6, HBD 2, PSA 100.73, QED 0.62
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)no2)c1
InChIKey: TWSOUVWKIXIAKL-BETUJISGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.39, ALogP 2.71, HBA 6, HBD 0, PSA 81.87, QED 0.76
Compound (SMILES): O=C(CCc1ccccc1)NNc1ccc(F)cc1
InChIKey: WBGHWTBQGURLSX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.3, ALogP 2.9, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(C)nc2ccccc12
InChIKey: LSBKGONIKHZPFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.52, ALogP 4.43, HBA 6, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccsc1
InChIKey: UXEMWWLGENCQBI-VZUCSPMQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.33, ALogP 2.14, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(C(=O)CC1NC(=O)NC1=O)c1ccc(C)cc1
InChIKey: IIGCUMQYEWJQSS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.51, ALogP 2.15, HBA 4, HBD 3, PSA 107.61, QED 0.59
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)NCc1cccs1
InChIKey: GLRYRIZDHXJDQH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.54, ALogP 2.7, HBA 7, HBD 1, PSA 105.14, QED 0.71
Compound (SMILES): CCCCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: PHZRLIYOPMWAHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.47, ALogP 4.4, HBA 6, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C(NS(=O)(=O)c3cccs3)c3ccccc3)CC2)c1C
InChIKey: JYFRMVHPDHESGQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 469.63, ALogP 3.73, HBA 5, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2
InChIKey: PKFLWDOMAMRDNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.79, ALogP 4.12, HBA 7, HBD 1, PSA 89.54, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: NMPSTQXDSNEPID-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.35, ALogP 1.81, HBA 6, HBD 2, PSA 127.64, QED 0.43
Compound (SMILES): OCCN1CCN(C(c2cccs2)c2ccc3cccnc3c2O)CC1
InChIKey: SAAMDLFHGJROHF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.49, ALogP 2.7, HBA 6, HBD 2, PSA 59.83, QED 0.72
Compound (SMILES): CCC(C)[C@H](NC(=O)N1CCCC1)C(=O)OC
InChIKey: HYPMZNNOHDVJTD-AXDSSHIGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.32, ALogP 1.38, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1c(F)cccc1Cl
InChIKey: FBVDSHNBTDPDPU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.94, ALogP 3.33, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)cc1F
InChIKey: JUZVJRQPDAYPMS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.43, ALogP 2.57, HBA 7, HBD 1, PSA 86.24, QED 0.54
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)c1ccccc1
InChIKey: DNMCCXFLTURVLK-VAWYXSNFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 244.31, ALogP 3.13, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): CC(C)CCN(C(S)=Nc1cccc(F)c1)C1CCN(C(C)C)CC1
InChIKey: NKWQFTAEPAINSK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.56, ALogP 4.96, HBA 2, HBD 1, PSA 18.84, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C#N)c1C
InChIKey: BOQWJHHOPXEXSG-UVTDQMKNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.44, ALogP 2.68, HBA 8, HBD 2, PSA 128.6, QED 0.43
Compound (SMILES): C=CCOc1ccccc1C(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: XDXURRFDCNTOAK-NTCAYCPXSA-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 305.33, ALogP 3.47, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: VNDQDXPSMAOAFO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 452.45, ALogP 2.19, HBA 8, HBD 2, PSA 141.16, QED 0.33
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1COc2ccccc2O1
InChIKey: NTRFFERLZFEHMU-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 388.45, ALogP 2.25, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): O=C1CCC/C1=C/Nc1cccc(F)c1
InChIKey: VOXGDUJLYSAQHM-HJWRWDBZSA-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 205.23, ALogP 2.87, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCc2ccccc2C1
InChIKey: SGSKXRDBOIYSPA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.81, ALogP 4.64, HBA 3, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: WIKZWJMTRABDFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 579.5, ALogP 5.09, HBA 5, HBD 2, PSA 118.57, QED 0.26
Compound (SMILES): O=C(NCCc1ccccc1)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: QEOGXRCMLZGMLN-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 328.46, ALogP 2.92, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1C
InChIKey: FIGBAIYOURYTPK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.55, ALogP 5.48, HBA 6, HBD 1, PSA 75.71, QED 0.25
Compound (SMILES): O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1N1CCOCC1
InChIKey: CQFKRJZFDSRFJO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.38, ALogP 2.56, HBA 6, HBD 2, PSA 80.26, QED 0.85
Compound (SMILES): CC1CN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CCN1C
InChIKey: MHWRNFKFDKMEMA-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 376.5, ALogP 4.02, HBA 5, HBD 0, PSA 33.53, QED 0.67
Compound (SMILES): CCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIKey: SFLJLEDMGQEGDE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 322.79, ALogP 1.77, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCn1c(=S)ccc2ccc(OC)cc21
InChIKey: VUHNUGWFILOWLL-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 219.31, ALogP 3.4, HBA 3, HBD 0, PSA 14.16, QED 0.72
Compound (SMILES): Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: WGVHNYXFNWOAQI-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 497.58, ALogP 0.92, HBA 8, HBD 0, PSA 105.05, QED 0.53
Compound (SMILES): O=C(NCc1ccco1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: TYVHPTFIBPJIBJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.44, ALogP 2.45, HBA 7, HBD 1, PSA 76.19, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1
InChIKey: WWPWCFPSMFCAKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.48, ALogP 4.75, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1
InChIKey: AXPFXXATVAGGEH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 430.46, ALogP 4.97, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc2ccccc2n1
InChIKey: AUHJOFPTQZZOEW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.45, ALogP 4.46, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cc1ccc(OCC(O)CN2CCN(CCO)CC2)c(C)c1.Cl
InChIKey: UFIULJVSMDKLBU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.42, ALogP 0.65, HBA 5, HBD 2, PSA 56.17, QED 0.77
Compound (SMILES): Nn1c(S)nnc1COc1ccc(Cl)cc1
InChIKey: VKXMIAZOMPVHIM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.72, ALogP 1.51, HBA 6, HBD 2, PSA 65.96, QED 0.65
Compound (SMILES): Nn1c(SCc2ccccc2)nnc1-c1ccccn1
InChIKey: FBIBMMSHUYWFAU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.36, ALogP 2.35, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): N#Cc1c2ccc(OCC(N)=O)cc2n2ccccc12
InChIKey: XBKIVDRTLARTBN-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 265.27, ALogP 1.83, HBA 4, HBD 1, PSA 80.52, QED 0.78
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(C(=O)c2ccco2)CC1
InChIKey: MGKZOEHSPDAELJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.47, ALogP 3.21, HBA 6, HBD 1, PSA 88.33, QED 0.72
Compound (SMILES): CCN(c1cccc(C)c1)c1[nH]cnc2ncnc1-2
InChIKey: CTDXEWJCWVGZDJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.31, ALogP 2.77, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Cc1nn(CC(=O)OCC(=O)NC(C)c2ccccc2)c(C)c1[N+](=O)[O-]
InChIKey: USDAVKSQGPODAM-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 360.37, ALogP 1.83, HBA 7, HBD 1, PSA 116.36, QED 0.46
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1C1CC1
InChIKey: HBCMJEHNUUXIPT-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 322.36, ALogP 2.92, HBA 4, HBD 0, PSA 59.38, QED 0.64
Compound (SMILES): CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCCC3
InChIKey: URKUREXPNIVLRU-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 323.44, ALogP 1.93, HBA 6, HBD 1, PSA 77.98, QED 0.69
Compound (SMILES): CCOC(=O)Nc1cccc2ccccc12
InChIKey: ARNSTSIXMKZQBC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 215.25, ALogP 3.41, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): N#C/C(=C\Nc1ccccc1SC(F)(F)F)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: NAUKGEXJGARLFJ-JLHYYAGUSA-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 437.9, ALogP 7.05, HBA 5, HBD 1, PSA 48.71, QED 0.34
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1
InChIKey: DVALMABQHOUPAO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.37, ALogP 5.65, HBA 3, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): Fc1cccc(CCN2C(S)=NC[C@@H]2Cc2ccccc2)c1
InChIKey: ZAXOPHXUGKFBBD-KRWDZBQOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.43, ALogP 3.58, HBA 2, HBD 1, PSA 15.6, QED 0.83
Compound (SMILES): CCN(C(C)=O)c1nc(CSc2nnc(NC(C)C)s2)cs1
InChIKey: MYAIDYCNLTUAQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.53, ALogP 3.48, HBA 8, HBD 1, PSA 71.01, QED 0.77
Compound (SMILES): CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O
InChIKey: HMRRSRJGYODNQI-GHXNOFRVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.23, ALogP 3.8, HBA 5, HBD 3, PSA 102.58, QED 0.4
Compound (SMILES): CC1(C)CN(c2cccc(-c3ccnc4ncnn34)c2)C1=O
InChIKey: XEEBPCARQQCJMX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.33, ALogP 2.16, HBA 5, HBD 0, PSA 63.39, QED 0.68
Compound (SMILES): CC1(C)C(=O)OC(C(=O)c2ccc(Cl)cc2)C(C)(C)C1=O
InChIKey: DGWRLEAOTJPAKA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.76, ALogP 3.07, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F
InChIKey: YYAULJXDDKSICJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 531.4, ALogP 4.99, HBA 7, HBD 1, PSA 67.98, QED 0.52
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C(C)=O)cc2)c1
InChIKey: GJPVGSWKHKLPKQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 2.6, HBA 8, HBD 1, PSA 99, QED 0.49
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(OC)cc1NC(=O)c1ccco1
InChIKey: CRWKHQHGAPHBOO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.87, ALogP 4, HBA 6, HBD 2, PSA 106.87, QED 0.58
Compound (SMILES): CCCCCCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SHMJCNZTLCGLAZ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 2.24, HBA 6, HBD 1, PSA 75.92, QED 0.81
Compound (SMILES): CCOc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1
InChIKey: KONGIACDDMCELK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.44, ALogP 3.71, HBA 6, HBD 2, PSA 77.99, QED 0.75
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2F)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ARHKHDXVSIGMDH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 480.97, ALogP 4.04, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1
InChIKey: DTNAKJUXVOOQII-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 454.28, ALogP 5.41, HBA 6, HBD 1, PSA 90.39, QED 0.42
Compound (SMILES): CCc1ccc(NC(=O)Nc2cnccn2)cc1
InChIKey: HHAQDKLZSYFFAZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 242.28, ALogP 2.68, HBA 3, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): CCOc1cc(C=O)cc(N=Nc2cccc([N+](=O)[O-])c2)c1O
InChIKey: PPBOPPADCCPTEW-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 315.29, ALogP 3.93, HBA 7, HBD 1, PSA 114.39, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccccc1
InChIKey: ITZIQQNMTDHJTJ-DHZHZOJOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 296.39, ALogP 4.08, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc2c(c1)OCCCO2
InChIKey: LVOYLLOLYGVLEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.33, ALogP 3.34, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): CCCCOc1ccc(C(=O)N2CCCCCC2)cc1
InChIKey: UWWDSRUPBRICQT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 275.39, ALogP 3.88, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCC1(C)N(O)C(C)(C)C(c2ccc(OC)cc2)=[N+]1[O-]
InChIKey: NFUGMFDXKUUIQJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.35, ALogP 2.6, HBA 4, HBD 1, PSA 58.77, QED 0.68
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1N1CCCC1
InChIKey: LQNJKMAVTCVCCJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.23, ALogP 2.07, HBA 4, HBD 0, PSA 70.17, QED 0.56
Compound (SMILES): CC(C)(C)c1cn(-c2ccc(Cl)cc2)c(S)n1
InChIKey: UXHCHPSMFGXTHP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.8, ALogP 4.11, HBA 3, HBD 1, PSA 17.82, QED 0.77
Compound (SMILES): COc1cc2c(-c3ccccc3O)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: POEUIJCVSFDDFS-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 411.46, ALogP 5.27, HBA 6, HBD 1, PSA 69.4, QED 0.44
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccco2)o1
InChIKey: JBZNROJDQFGXJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.38, ALogP 4.23, HBA 5, HBD 0, PSA 58.95, QED 0.72
Compound (SMILES): CCCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1
InChIKey: FXUJDJSLKPJGGI-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 276.29, ALogP 1.08, HBA 5, HBD 2, PSA 84.32, QED 0.86
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(OC)c1
InChIKey: PWIXVXHHPSKRBU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.55, ALogP 3.96, HBA 8, HBD 2, PSA 107.95, QED 0.33
Compound (SMILES): c1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1
InChIKey: IRYVSWYPAKNUCY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.36, ALogP 2.7, HBA 6, HBD 0, PSA 55.96, QED 0.73
Compound (SMILES): COC(=O)c1cc(Sc2c(Cl)cccc2Cl)ccn1
InChIKey: XAYNPJXWUIINSA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.19, ALogP 4.33, HBA 4, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCN(C)C)c(=N)c32)cc1
InChIKey: SQLSTWVWXOCLOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.52, ALogP 4.37, HBA 6, HBD 1, PSA 63.37, QED 0.45
Compound (SMILES): CC(C)OCCCNc1ncc2c(n1)CC(c1cccs1)CC2=O
InChIKey: DALFSXOGIRDIEK-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 345.47, ALogP 3.68, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1cccs1
InChIKey: KIWRFBMYXOFTFQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.38, ALogP 3.56, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccc(-c2csc3ncnc(Nc4ccc(O)cc4)c23)cc1
InChIKey: FRSIXLLWLHSZOD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.42, ALogP 4.82, HBA 6, HBD 2, PSA 67.27, QED 0.52
Compound (SMILES): CCOCCCNCc1cccc(OC)c1.O=C(O)C(=O)O
InChIKey: ZGPGFJZQNUKYHA-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 223.32, ALogP 2.21, HBA 3, HBD 1, PSA 30.49, QED 0.69