lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C1CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1
InChIKey: YQJREQCYYPPYRV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.4, ALogP 3.48, HBA 5, HBD 1, PSA 75.84, QED 0.66
Compound (SMILES): Fc1ccc(NC(S)=NC2CC3CCCC(C2)N3Cc2cccs2)cc1
InChIKey: SBHWBLBEOKBHTA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.57, ALogP 5.17, HBA 3, HBD 2, PSA 27.63, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: IDTLXBAGPSPXQR-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 336.46, ALogP 2.53, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cc1cc(C)cc(N2CC(C)(C)C2=O)c1
InChIKey: JQHTWZITHBVUKB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 203.28, ALogP 2.68, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HDTFOVNDAVOWAY-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 430.51, ALogP 0.16, HBA 10, HBD 2, PSA 106.55, QED 0.5
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(F)cc1
InChIKey: HJHDSPBGWYGUTN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.33, ALogP 2.37, HBA 4, HBD 1, PSA 78.84, QED 0.69
Compound (SMILES): CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1
InChIKey: XRVOXYPTKREJNZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 541.61, ALogP 3.05, HBA 8, HBD 3, PSA 149.87, QED 0.36
Compound (SMILES): COC(=O)c1ccc(NN=Nc2ccc(C)cc2)cc1
InChIKey: PRQMYDIISFXPRJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1.[Cl-]
InChIKey: MSSQRAZVENFAOJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 401.51, ALogP 4.15, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: UXYAEDBZLKLWTM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.76, ALogP 3.51, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCOC(=O)CN1C(=O)SC(CC(=O)Nc2nccs2)C1=O
InChIKey: KTCLBDJEDRUUIB-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 343.39, ALogP 1.1, HBA 8, HBD 1, PSA 105.67, QED 0.77
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(OC)c1OC
InChIKey: LKQSNKKEJXQHMZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.47, ALogP 3.39, HBA 6, HBD 2, PSA 95.12, QED 0.66
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2nc(-c3ccncc3)cc(C(=O)N3CCOCC3)c12
InChIKey: PAHGNARFWWHEDK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.9, ALogP 3.92, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cnccn1
InChIKey: IJSJACAWACGKSK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.36, ALogP 2.42, HBA 5, HBD 0, PSA 69.15, QED 0.8
Compound (SMILES): CCc1nnc(NC(=O)Cc2ccc(Br)cc2)s1
InChIKey: ZOIIMSIFJLAULI-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 326.22, ALogP 3.04, HBA 4, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): CC1CCc2nc(/C(C#N)=C/c3ccncc3)sc2C1
InChIKey: VXMDOTWOQDRWDR-UKTHLTGXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.38, ALogP 3.73, HBA 4, HBD 0, PSA 49.57, QED 0.79
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3cccc(C)c3C)c2c1
InChIKey: FIBXIIWRCJXHDH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.52, ALogP 5.04, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IRTDEDTUPFTRPS-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 482.53, ALogP 4.9, HBA 8, HBD 0, PSA 101.27, QED 0.44
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: GZPKZVVUKWYICT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.38, ALogP 3.9, HBA 4, HBD 1, PSA 77.39, QED 0.55
Compound (SMILES): CCC(=O)c1cn(CC(=O)Nc2ccccc2Cl)c2ccccc12
InChIKey: HLUWQMJKTDWNMW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.81, ALogP 4.53, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CCn1c2ccccc2c2cc(CNCCCN3CCOCC3)ccc21.Cl
InChIKey: YNQDHJXHIGUOOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.49, ALogP 3.63, HBA 4, HBD 1, PSA 29.43, QED 0.66
Compound (SMILES): N=C(NOC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Cl)cc1
InChIKey: OVPSTOSTDJDZED-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.85, ALogP 5.24, HBA 4, HBD 2, PSA 75.07, QED 0.28
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1cccnc1
InChIKey: WBQILUHFCMXGPX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.33, ALogP 4.09, HBA 5, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCC1CCCO1
InChIKey: BKLSDWPVJBRZGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.58, ALogP 1.65, HBA 7, HBD 1, PSA 105.25, QED 0.56
Compound (SMILES): COc1cccc(C(=O)NCC2CCCN(C(=O)c3ccc(C=O)cc3)C2)c1OC
InChIKey: CPPFWGBOXGWDRY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.47, ALogP 2.8, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCN2CCCCC2)c1
InChIKey: BYMBCQALTQDCNV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.22, ALogP 1.88, HBA 5, HBD 0, PSA 51.54, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccccn1
InChIKey: HMCNYMDKAHMRIU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.4, ALogP 3.97, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): NC(=O)C(c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: PJHDOOIJJSHQST-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.14, ALogP 4.02, HBA 2, HBD 1, PSA 55.98, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIKey: VNRPQJUDULAMGI-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.44, ALogP 2.41, HBA 7, HBD 0, PSA 102.6, QED 0.56
Compound (SMILES): O=C(c1ccc(COc2ccccc2Cl)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: CHWPJTMCMGLFAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.75, ALogP 3.93, HBA 5, HBD 1, PSA 75.27, QED 0.72
Compound (SMILES): O=C(NCC1CC1)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: SPXASXIHZDHKFL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 3.06, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): CCCCn1c(SCC2CCCCO2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: VFNKZXLQRLFHRV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.54, ALogP 3.15, HBA 6, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): O=C(NN=C1C2CC3CC1CC(Cl)(C3)C2)c1ccccn1
InChIKey: BPFFHKLAWWUZIM-RGEXLXHISA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.79, ALogP 2.98, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): N#Cc1c(NCCO)ccc([N+](=O)[O-])c1NCCO
InChIKey: QGBZZLLYHLIVEP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.26, ALogP 0.27, HBA 7, HBD 4, PSA 131.45, QED 0.41
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc2c1
InChIKey: ZKMGMYCXKKPOPI-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 319.43, ALogP 3.41, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): CCOC(=O)C(=NCCCN(C)C)NNc1cc(C(F)(F)F)ccc1Cl
InChIKey: VNVZZNMLUUYADY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.83, ALogP 3.19, HBA 5, HBD 2, PSA 65.96, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(-c3cccs3)[nH]n2)c(O)c1
InChIKey: GJSKWHZFSLFJED-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.33, ALogP 3.82, HBA 3, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=S)[nH]c2c1
InChIKey: NPUYUMGUQYPSBR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 437.52, ALogP 3.57, HBA 6, HBD 2, PSA 93.19, QED 0.47
Compound (SMILES): CC(C)(C)Nc1c2ccccc2nc2ccccc12
InChIKey: MOEYWFRIMIXCTO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.34, ALogP 4.6, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CCc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1
InChIKey: CUWCQKRNPLHBSV-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 343.46, ALogP 2.49, HBA 6, HBD 1, PSA 66.93, QED 0.72
Compound (SMILES): O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)Nc1cc(F)ccc1F
InChIKey: CZKKXKRVZIOFCW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.39, ALogP 3.3, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2[nH]1
InChIKey: YPIGDDSTJPFMGP-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 461.55, ALogP 2.73, HBA 8, HBD 2, PSA 104.6, QED 0.36
Compound (SMILES): CCOC(=O)c1ccccc1N1C(=O)C2Sc3nc(O)sc3C(/C=C/c3ccccc3)C2C1=O
InChIKey: ACHCBYBCHFOCKE-OUKQBFOZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.58, ALogP 4.49, HBA 8, HBD 1, PSA 96.8, QED 0.41
Compound (SMILES): CC(C)Cc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1
InChIKey: XXTZJTGKLOWLLT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.59, ALogP 2.84, HBA 7, HBD 1, PSA 95.5, QED 0.72
Compound (SMILES): Cl.c1ccc2c(Nc3nc(N4CCOCC4)c4ccccc4n3)cccc2c1
InChIKey: YGFAZWSEGJFTAZ-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 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 50.28, QED 0.59
Compound (SMILES): CCONc1ncnc2nonc12
InChIKey: UTXWNMRHECYGMT-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 181.16, ALogP 0.38, HBA 7, HBD 1, PSA 85.96, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2ccccc2)c(Cl)c1
InChIKey: BSIFTYNHZACRHW-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 274.75, ALogP 4.6, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)cs1
InChIKey: DKFNEKXWRXVLSC-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 358.85, ALogP 4.79, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CCN(CC)CCC(c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2ccc(=O)oc12
InChIKey: KMJILYDNKNEPQU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.51, ALogP 4.4, HBA 7, HBD 0, PSA 70.37, QED 0.46
Compound (SMILES): Fc1ccc(CN=C(S)Nc2cccc(Cl)c2)cc1
InChIKey: KZPZXFXAVGYAOS-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 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(c2ccc(OC(=O)N4CCOCC4)cc2)C(C#N)=C(N)O3)cc1
InChIKey: YHTAWAIXNNYKCV-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 473.49, ALogP 3.13, HBA 8, HBD 2, PSA 135.72, QED 0.59
Compound (SMILES): O=c1c2c3c(sc2n(CCN2CCCCC2)c(=O)n1Cc1ccco1)CCCCC3
InChIKey: HQFMIOZYIHXOAI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 427.57, ALogP 3.62, HBA 7, HBD 0, PSA 60.38, QED 0.58
Compound (SMILES): O=C(N1CCC(O)(c2cccnc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: DBVZWRBKWLHSCT-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 340.47, ALogP 3.11, HBA 3, HBD 1, PSA 53.43, QED 0.9
Compound (SMILES): COc1ccc(C(=O)c2sc(NC(C)C)nc2N)cc1OC
InChIKey: URZWPVBVDZECQP-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 321.4, ALogP 2.79, HBA 7, HBD 2, PSA 86.47, QED 0.8
Compound (SMILES): CC(C)N1OC2CC1c1nc3ccccc3n1C2
InChIKey: VVGIXYQMZGPIEN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.31, ALogP 2.51, HBA 4, HBD 0, PSA 30.29, QED 0.77
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIKey: NBGDUTFBYUEICO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.25, ALogP 4.44, HBA 5, HBD 1, PSA 39.94, QED 0.71
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccc(OC(F)F)cc1
InChIKey: IKWZZJKVIQEYLR-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 494.45, ALogP 3.92, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)c1cccc(F)c1
InChIKey: MGUIWPMAVFAXLC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.39, ALogP 4.1, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): COc1cc(C2N=C(S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc(OC)c1O
InChIKey: LMEPSFLTZMBAJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.47, ALogP 3.15, HBA 8, HBD 4, PSA 100.38, QED 0.4
Compound (SMILES): CC(C)CN1C(=O)C(=O)N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)C1=O
InChIKey: MYLBQKKVKFTWPL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.86, ALogP 3.52, HBA 5, HBD 1, PSA 96.02, QED 0.54
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cc2cc(OC)c(OC)cc2[nH]1
InChIKey: XEWAKNDOAGZQKD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 338.41, ALogP 3.85, HBA 3, HBD 1, PSA 54.56, QED 0.74
Compound (SMILES): Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl
InChIKey: JGTFKFWQEYNBER-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.29, ALogP 2.74, HBA 6, HBD 0, PSA 60.25, QED 0.76
Compound (SMILES): CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21
InChIKey: BOFHPPGXVQZTPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.45, ALogP 3.8, HBA 5, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: FFADRNSNSAWWMA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.35, ALogP 3.35, HBA 5, HBD 2, PSA 104.11, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(c3nc(NCCO)nc(N4CCOCC4)n3)CC2)cc1
InChIKey: KULMHSMWESJHIA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.5, ALogP 0.45, HBA 10, HBD 2, PSA 99.11, QED 0.66
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)N1CCC2(CC1)OCCO2
InChIKey: BWSVGTNKFYWOSH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.51, ALogP 2.9, HBA 7, HBD 0, PSA 78.59, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: UMWPDKFSPRLCSA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.75, ALogP 3.45, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): Cc1ccc(-n2nnnc2SCc2nc(O)c3c(C)c(C)sc3n2)cc1
InChIKey: FEXNOOJGQDPIHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.49, ALogP 3.59, HBA 9, HBD 1, PSA 89.61, QED 0.54
Compound (SMILES): COc1cc(CNc2nc3c(C)cc(C)cc3s2)ccc1O.Cl
InChIKey: YRHXYDHMFCODJP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.41, ALogP 4.24, HBA 5, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(OC)cc1
InChIKey: GEPVKIMZGROPKJ-DHZHZOJOSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.43, ALogP 2.78, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(NC(=O)c1ccco1)C(=O)c1ccc(C)cc1
InChIKey: LVTNHRMYIVHKPC-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 392.41, ALogP 3.43, HBA 6, HBD 2, PSA 97.64, QED 0.36
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1.Cl
InChIKey: YLSJCLHYLGHZHZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.41, ALogP 2.37, HBA 7, HBD 2, PSA 131.71, QED 0.61
Compound (SMILES): CCOc1ccc(-n2c(=S)sc3c(O)nc(SCC(=O)N4CCC(C)CC4)nc32)cc1
InChIKey: CDCUKOUXJNQANM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.65, ALogP 4.67, HBA 9, HBD 1, PSA 80.48, QED 0.31
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: SULBKQYHOFOKGZ-RZYXTZOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.37, ALogP 2.26, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): Cl.O=C(CN1CCN(C2CCCCC2)CC1)NCCC1=CCCCC1
InChIKey: SQGPXUCYCDPGLC-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 333.52, ALogP 2.94, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cc1oc(-c2cccc(F)c2)nc1CN1CCCN(C(=O)c2ccco2)CC1
InChIKey: LHAISTDPTXOBAM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.42, ALogP 3.73, HBA 5, HBD 0, PSA 62.72, QED 0.69
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: JNZHMXGKTFSDAK-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 378.5, ALogP 5.69, HBA 3, HBD 2, PSA 42.85, QED 0.32
Compound (SMILES): CC(Oc1ccccc1)c1cc[nH]n1
InChIKey: NLJDPJOZCWCBSP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 188.23, ALogP 2.55, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1F
InChIKey: HTLOASBYCXEVBP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.45, ALogP 5.01, HBA 7, HBD 0, PSA 73.81, QED 0.28
Compound (SMILES): Cc1occc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C
InChIKey: DBECUDUGVXYKKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.43, ALogP 4.28, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC(=O)c1cccc2ccccc12
InChIKey: DHRPZABLLUIDBV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 3.84, HBA 4, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(C)s1
InChIKey: OVJHNZGRIWHWLP-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 419.55, ALogP 4.48, HBA 8, HBD 1, PSA 81.18, QED 0.45
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(N4CC(C)OC(C)C4)ncnc32)cc1
InChIKey: MGBCTJNNPXMSMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.51, ALogP 4.71, HBA 6, HBD 0, PSA 52.41, QED 0.48
Compound (SMILES): Cc1ccccc1CSCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: NHEHDFPGKKPRFX-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 340.49, ALogP 3.58, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc(CN2C(=O)c3c(c(C)n(C)c3C)C2C(=O)NC2CCC(C)CC2)cc1
InChIKey: XNJQTBODASXSKM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.56, ALogP 4.04, HBA 4, HBD 1, PSA 63.57, QED 0.79
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C2(CCCCC2)S1
InChIKey: BHVIUIIITMXBCN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 255.34, ALogP 1.65, HBA 4, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): Sc1n[nH]c(-c2sccc2OCc2ccc(Cl)cc2Cl)n1
InChIKey: ZHWRJEFPWDFZOG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.28, ALogP 4.71, HBA 5, HBD 2, PSA 50.8, QED 0.66
Compound (SMILES): CCCN(C(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: VBKVXXNCQRLDQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 477.35, ALogP 3.3, HBA 6, HBD 2, PSA 110.42, QED 0.52
Compound (SMILES): CCCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1
InChIKey: DEXPRKUPQKVGCR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.49, ALogP 3.96, HBA 8, HBD 2, PSA 90.3, QED 0.52
Compound (SMILES): O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccc(Br)cc1
InChIKey: QKESQDDFGFPGKF-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 505.41, ALogP 5.01, HBA 3, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccnc3)[C@H]2C1
InChIKey: RQEJNDVQCMTJEN-ZWKOTPCHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.46, ALogP 2.74, HBA 7, HBD 1, PSA 139.82, QED 0.76