lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc(OC)c1O
InChIKey: IKYRNCXEHOBFQO-ONEGZZNKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.27, ALogP 1.69, HBA 9, HBD 3, PSA 148.07, QED 0.55
Compound (SMILES): COc1cc(C)c(S(=O)(=O)n2ccc(C)n2)cc1C
InChIKey: BIKKYLPXSCXPDK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.35, ALogP 2.05, HBA 5, HBD 0, PSA 61.19, QED 0.86
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(C3CCCCC3)nc12
InChIKey: NOYCLQAABKIYGL-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 336.83, ALogP 4.97, HBA 4, HBD 0, PSA 53.98, QED 0.66
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: HTJYWTIFUQFTTG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 2.7, HBA 6, HBD 2, PSA 114.04, QED 0.62
Compound (SMILES): Cn1cc2ccc(N)cc2n1
InChIKey: MHCWLERQNFATHZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 147.18, ALogP 1.16, HBA 3, HBD 1, PSA 43.84, QED 0.57
Compound (SMILES): Cl.NCCc1nnc(SCc2ccccc2F)o1
InChIKey: BJEJITFRSRZKTN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.3, ALogP 2, HBA 5, HBD 1, PSA 64.94, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)[C@@H](O)C[C@@H](C)N2N=O
InChIKey: FLFNKEWNZOUJJU-KCJUWKMLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 206.25, ALogP 2.31, HBA 3, HBD 1, PSA 52.9, QED 0.72
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: GNYKFDWOQKNBQH-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 455.97, ALogP 3.24, HBA 9, HBD 1, PSA 114.8, QED 0.34
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc2ccccc2o1
InChIKey: LJORFUVTERRAAH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 425.49, ALogP 4.65, HBA 4, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): CC1CCN(c2ccc(NC(=O)c3cccnc3)cc2)CC1
InChIKey: RFARKCRPSYYBOT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.39, ALogP 3.57, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2)nc1C
InChIKey: HBAWMXWARNDNAA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 349.44, ALogP 2.67, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1F
InChIKey: JXONPPKRYJENMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.68, ALogP 4.03, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1
InChIKey: HWGKNXMDIQPFBS-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 346.31, ALogP 3.2, HBA 5, HBD 1, PSA 98.54, QED 0.47
Compound (SMILES): NNC(=O)c1cc2sccc2s1
InChIKey: GLEYHEKHGPYQOB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 198.27, ALogP 1.57, HBA 4, HBD 2, PSA 55.12, QED 0.41
Compound (SMILES): CCc1nnc(SCC(=O)N2CCCc3ccccc32)nc1CC
InChIKey: HLICOIUSROUHPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.47, ALogP 3.07, HBA 5, HBD 0, PSA 58.98, QED 0.78
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)NCCC1=CCCCC1
InChIKey: BJWCSXUZTHCWID-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29890 nM (pChEMBL 4.52400016784668)
Descriptors: MW 291.39, ALogP 2.74, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CCOC(=O)Cc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIKey: PAFGUSGWIQASIP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.7, ALogP 2.23, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): O=C(Nc1nccs1)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: MHFZZDTXJQARDK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.44, ALogP 4.6, HBA 5, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CC(C)(NC(=O)N1CCCC1)c1cccc(C(C)(C)NC(=O)N2CCCC2)c1
InChIKey: FSQBHYHHYRDYCV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.54, ALogP 3.77, HBA 2, HBD 2, PSA 64.68, QED 0.83
Compound (SMILES): CCc1cccc(CC)c1NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIKey: AOYAWUDLPQCAFY-CPNJWEJPSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 392.46, ALogP 3.91, HBA 5, HBD 1, PSA 88.42, QED 0.42
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N1CCCCC1CC2=O
InChIKey: AVOPWZKKFHBTFN-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.34, ALogP 2.46, HBA 3, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): Cc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1CC(=O)Nc1ccccc1F
InChIKey: CRVUZPXXROREEA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 430.49, ALogP 3.72, HBA 8, HBD 1, PSA 82.06, QED 0.49
Compound (SMILES): Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIKey: KMTGCBSLNBLQCV-CMDGGOBGSA-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 534.01, ALogP 4.19, HBA 8, HBD 0, PSA 100.26, QED 0.26
Compound (SMILES): CSc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: KQNLSBFRXHXIFO-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 269.33, ALogP 3.52, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): C=CCn1c(N)c(C(=O)N2CCN(C)CC2)sc1=S
InChIKey: NJNYCORKGJMPCH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.44, ALogP 1.43, HBA 6, HBD 1, PSA 54.5, QED 0.68
Compound (SMILES): Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc2ccccc2Cl)n1
InChIKey: AQZQJKUDEDUSAT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.36, ALogP 5.22, HBA 5, HBD 0, PSA 59.92, QED 0.53
Compound (SMILES): N#CC(C#N)C(c1ccsc1)c1c(-c2ccccc2)n[nH]c1O
InChIKey: VXSSLOQWIIHATK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.38, ALogP 3.64, HBA 5, HBD 2, PSA 96.49, QED 0.77
Compound (SMILES): CCOC(=O)N=Nc1c(O)n(C)c2ccccc12
InChIKey: MULPNEUAWGFBHP-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 247.25, ALogP 3.12, HBA 5, HBD 1, PSA 76.18, QED 0.83
Compound (SMILES): CSc1nc2[nH]c3c(c2c2nncn12)CC(C)(C)OC3
InChIKey: XCHUUOKESUFTCQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.36, ALogP 2.18, HBA 6, HBD 1, PSA 68.1, QED 0.55
Compound (SMILES): Cc1ccc(-n2nnnc2Sc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1
InChIKey: CBBGUETWGGRLRT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.55, ALogP 1.87, HBA 10, HBD 1, PSA 136.15, QED 0.37
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3
InChIKey: BBCAMNKOGCUIBX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.52, ALogP 3.54, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): Nc1ccn(Cc2cccc(F)c2)n1
InChIKey: XOPASDJNVTZHCV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 191.21, ALogP 1.65, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(S)=NCCN2CCOCC2)ccc1N1CCOCC1
InChIKey: LYXDCHMCQXLWGP-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 535.69, ALogP 2.36, HBA 8, HBD 3, PSA 104.73, QED 0.26
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VGNVNJVGUMPKHL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.31, ALogP 5, HBA 3, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): Cc1cc(C)n(CC(O)COc2ccc(C(C)C)c(C)c2)n1
InChIKey: UIVPMBKTZGBYII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.42, ALogP 3.37, HBA 4, HBD 1, PSA 47.28, QED 0.89
Compound (SMILES): CCOc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SRCADXNVJFRQNR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.19, ALogP 1, HBA 6, HBD 1, PSA 138.6, QED 0.61
Compound (SMILES): c1ccc2c(c1)CC(N1CCCCC1)c1ccccc1N2
InChIKey: RCQZFXYRZXWFII-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.4, ALogP 4.51, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOc1ccccc1Br
InChIKey: NBXIPGOHRYWMFI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.18, ALogP 3.12, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)cc1
InChIKey: BUPBXYYIDSJAKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.36, ALogP 2.89, HBA 6, HBD 0, PSA 61.94, QED 0.58
Compound (SMILES): Cc1nc2c3c(-c4ccccc4)nc(N4CCOCC4)nc3nn2c(C)c1CCC(=O)O
InChIKey: ZOBAWTANGQIDFT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 2.81, HBA 8, HBD 1, PSA 105.74, QED 0.51
Compound (SMILES): COc1ccccc1C(CC(=O)Nc1ccc(Cl)cc1)c1ccc(OC(C)C)cc1
InChIKey: FFSMLSLDTOPPPI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.94, ALogP 6.3, HBA 3, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CSc2ccc(Br)cc2C)cc1
InChIKey: OVXFRWVLKLXLSK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.37, ALogP 4.38, HBA 5, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: CGKUPUWKVNVRST-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.81, ALogP 1.3, HBA 7, HBD 0, PSA 71.33, QED 0.84
Compound (SMILES): O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1Cl
InChIKey: DXDMJLMXJROEDO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.82, ALogP 5.02, HBA 3, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4o3)C2)cc1
InChIKey: GOQSTSFPPSYIMO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1
InChIKey: KJAPSDYIKFIXCC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.52, ALogP 3, HBA 5, HBD 1, PSA 78.68, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: IFKNJUOHPSTIPS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2ccc(OC)cc12.I
InChIKey: XMFUONOUOOGTDW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.44, ALogP 3.41, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): O=C(c1cc2ccccn2n1)N1CCC2(CC1)OCCO2
InChIKey: CBJKCCDSMJEVNN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.32, ALogP 1.31, HBA 5, HBD 0, PSA 56.07, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2N2CCOCC2)cc1
InChIKey: RZVLLFSIWDSSFF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.44, ALogP 2.74, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: IQYLSCVPLYXDDQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 3.15, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): COc1ccc(OC)c2sc(N3CCN(c4ccccc4)CC3)nc12
InChIKey: PFIDCHSABKJHOL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.46, ALogP 3.64, HBA 6, HBD 0, PSA 37.83, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)nc1)N1CCc2ccccc2C1
InChIKey: PYBHFTVJUPDREX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.74, ALogP 2.93, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): Cc1ccsc1-c1nc(CN2C[C@@H](C)O[C@@H](C)C2)c(C)o1
InChIKey: VFXCISHOBAYDHT-TXEJJXNPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.43, ALogP 3.63, HBA 5, HBD 0, PSA 38.5, QED 0.87
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OS(=O)(=O)c1ccccc1
InChIKey: DYJJXSMRDJNTNI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 486.41, ALogP 3.62, HBA 6, HBD 0, PSA 65.07, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCOCC3)c3ccccc3c2=O)cc1
InChIKey: PSFYNSXWTFYOIK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.54, ALogP 0.96, HBA 8, HBD 2, PSA 114.79, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: FXVYSKNHJVPCAV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.54, ALogP 3.95, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): O=C(Nc1nc2nc(-c3ccccc3)cc(O)n2n1)c1ccccc1
InChIKey: FBAXQJYYNCUZPY-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 331.34, ALogP 2.75, HBA 6, HBD 2, PSA 92.41, QED 0.6
Compound (SMILES): Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: MDBCXZZVFCUBIM-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 521, ALogP 4.63, HBA 8, HBD 2, PSA 110.91, QED 0.34
Compound (SMILES): CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NCCc1ccccc1
InChIKey: BYDQRSKTZUOQAZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.57, ALogP 2.74, HBA 7, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)C3=NNC(=O)CC3)c[nH]c12
InChIKey: PHINHASVUSJRDO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.34, ALogP 1.72, HBA 5, HBD 2, PSA 100.62, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)c1
InChIKey: OBWALFYFHORZMK-LWKPJOBUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.49, ALogP 0.6, HBA 6, HBD 2, PSA 118.64, QED 0.64
Compound (SMILES): CNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIKey: LDUZUUCPFHFOCK-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 326.42, ALogP 4.54, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)o1
InChIKey: RMTHAUAHUUYLDI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.31, ALogP 4.58, HBA 5, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): COc1ccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)cc1OC
InChIKey: OTBYKUJJIWRGJX-AEFFLSMTSA-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 366.37, ALogP 1.99, HBA 6, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1
InChIKey: BRBIMHZJACCYKO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.44, ALogP 1.68, HBA 6, HBD 1, PSA 89.93, QED 0.89
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIKey: IHRXUSKCTVQFLE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.9, ALogP 2.87, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): Cc1ccccc1N1CCN(Cc2cccc(C(=O)O)c2)CC1.Cl
InChIKey: DCJWZEVTUBQFRP-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 310.4, ALogP 3.02, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): COc1cccc(-c2cnc(NCc3cc(Cl)ccc3O)n2C)c1.O=C(O)C(=O)O
InChIKey: YIDQEMOLJUOFMF-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 343.81, ALogP 4.07, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): CCCCCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: HXOWVUPIWNLELW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.37, ALogP 3.44, HBA 5, HBD 1, PSA 98.54, QED 0.34
Compound (SMILES): Cc1ccc(-c2nc(C)sc2CC(=O)Nc2nnc(C)s2)cc1
InChIKey: MZHKKOYPAAKMPA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.47, ALogP 3.77, HBA 6, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: DFIQCJWMCZBRTG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.5, ALogP 4.78, HBA 7, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): O=C1c2ccccc2CCC12N=NCC2c1ccc(Cl)cc1
InChIKey: ZUAIXFPKIUQWRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.78, ALogP 4.46, HBA 3, HBD 0, PSA 41.79, QED 0.77
Compound (SMILES): CCC(C)N1CCCCC1C(=O)Nc1c(C)cc(C)cc1C.Cl
InChIKey: PPXOSOQLPHTYAB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 302.46, ALogP 4.2, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C(=N)N21
InChIKey: YPSCEFIJMNAXKT-LITBSJMGSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 400.44, ALogP 2.57, HBA 7, HBD 1, PSA 116.16, QED 0.61
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: YPJVJIQRNWFBJE-SFQUDFHCSA-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 425.47, ALogP 2.83, HBA 6, HBD 1, PSA 99.92, QED 0.74
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)C(c3ccco3)C2)cc1
InChIKey: CFGHRAUIXLZNBY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.53, ALogP 5.39, HBA 7, HBD 1, PSA 88.16, QED 0.4
Compound (SMILES): Cc1c(C(=O)O)oc2c1C(O)CCC2
InChIKey: OTWYAVWSDOKNFY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 196.2, ALogP 1.66, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SCc1cn3ccsc3n1)n2CC
InChIKey: SUADLPFURMFDRS-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 386.5, ALogP 4.23, HBA 8, HBD 0, PSA 61.42, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)s1
InChIKey: PDTHNLLAZXYMNI-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 330.37, ALogP 2.2, HBA 5, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCOc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccc(C)cc3)c2=O)cc1
InChIKey: PZWUEKIYFYHVJL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.45, ALogP 4.54, HBA 7, HBD 0, PSA 75.08, QED 0.42
Compound (SMILES): CCCCSCCCNC(=O)Nc1ccc(CC)cc1
InChIKey: OJPPRHNZYMONPK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.46, ALogP 4.29, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): COc1ccccc1-c1cc2nc(C)cc(C)n2n1
InChIKey: YTULEIJGIOMWJE-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 253.31, ALogP 3.02, HBA 4, HBD 0, PSA 39.42, QED 0.7
Compound (SMILES): CCN1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1
InChIKey: SKGRHABFAYWXQH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 289.42, ALogP 2.27, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1c(N2C(=O)/C(=C3\C(=O)N(CC(=O)O)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: IMKPYTCMVJEEEH-CZIZESTLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.57, ALogP 2.69, HBA 8, HBD 1, PSA 104.85, QED 0.43
Compound (SMILES): C/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ALYINDZZKMQHJP-DTQAZKPQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.38, ALogP 1.72, HBA 5, HBD 2, PSA 91.4, QED 0.63
Compound (SMILES): Cc1ccc(N=C(S)NCC(C)CSc2ccc(Cl)cc2)cc1
InChIKey: OSXRNLMMTUAVLN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.97, ALogP 5.58, HBA 2, HBD 2, PSA 24.39, QED 0.3
Compound (SMILES): Cl.Clc1ccc(Sc2ccccn2)cc1
InChIKey: XCPQEFCDBNVIEO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.71, ALogP 3.89, HBA 2, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cnc2n(c1=O)CCS2
InChIKey: JNCIKQSEXORNGZ-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 340.41, ALogP 1.8, HBA 5, HBD 2, PSA 79.78, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccco1
InChIKey: BCUZSUHKKVFCBO-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 310.79, ALogP 4.37, HBA 5, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2cccc(Cl)c2)C1=O
InChIKey: QVNFTRJQBGOJLD-LCYFTJDESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.88, ALogP 3.22, HBA 5, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): Cl.O=C(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1
InChIKey: MOLJECJOZGNOND-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.41, ALogP 2.42, HBA 4, HBD 0, PSA 42.01, QED 0.86