lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1c[nH]nc1-c1cccc([N+](=O)[O-])c1
InChIKey: HIHZVKRTUUSORZ-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 233.18, ALogP 1.68, HBA 4, HBD 2, PSA 109.12, QED 0.62
Compound (SMILES): Clc1ccc(-c2nnc3n2CCCC3)cc1Cl
InChIKey: BWHCVFCKGLQHDM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.15, ALogP 3.59, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): CC1CCCCC1NC1=NC(C)(C)CS1
InChIKey: MTTASESOWMUBMJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 226.39, ALogP 3.04, HBA 3, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): Fc1ccc(N2CCN(C(c3cccs3)c3nnnn3C3CCCC3)CC2)cc1
InChIKey: WKTHMOSCVNEGAK-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 412.54, ALogP 3.9, HBA 7, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): CCC(=O)NCCc1cc2ccc(C)cc2nc1O
InChIKey: JKKANSCDDWFFQH-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 258.32, ALogP 2.32, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): COc1ccc2c(c1)C=C(CN1CCN(Cc3ccccc3C)C(CCO)C1)CO2
InChIKey: VOZDFMKRDAILGC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 408.54, ALogP 3.35, HBA 5, HBD 1, PSA 45.17, QED 0.76
Compound (SMILES): Brc1ccc(NC(c2ccccc2)c2ccncc2)cc1.Cl
InChIKey: NJQKHSNHKNWBGI-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 339.24, ALogP 5.05, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCOC)c1
InChIKey: HLMNYPILCRUEHJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.54, ALogP 3.28, HBA 9, HBD 1, PSA 108.23, QED 0.27
Compound (SMILES): Cc1cccc(/C=C(\C#N)C(=O)Nc2ccccn2)c1
InChIKey: MEMBTWFKNLAOQG-GXDHUFHOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.3, ALogP 2.94, HBA 3, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccccc2)cc1
InChIKey: FWCMXTOZUAUDDM-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 417.47, ALogP 3.6, HBA 4, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): CCc1cc(-c2nc(N)ncc2-c2csc(C)n2)c(O)cc1OC
InChIKey: WLEJBNDNUWNNOY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 3.43, HBA 7, HBD 2, PSA 94.15, QED 0.75
Compound (SMILES): O=C(NNc1ccc(-c2csnn2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: HDPYIFOXMZFYOP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.25, ALogP 4.27, HBA 5, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1
InChIKey: XMZWMRWRPXRDHL-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 311.39, ALogP 3.4, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): O=C1CC(C(=O)NC2CCCCC2)C(c2ccccc2)O1
InChIKey: LXSKUGUSHPZFBG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.36, ALogP 2.74, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): c1ccc2c(-c3nc(-c4ccncc4)no3)cccc2c1
InChIKey: NXGVDNRYEQZTQI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)Nc1ncc(Cl)cc1Cl
InChIKey: CJMIAGMGAIOLBU-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 551.79, ALogP 3.53, HBA 8, HBD 1, PSA 148.81, QED 0.31
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1
InChIKey: IXASRNWCNRRYJE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29916 nM (pChEMBL 4.52400016784668)
Descriptors: MW 535.9, ALogP 6.73, HBA 4, HBD 1, PSA 56.15, QED 0.16
Compound (SMILES): CCC(C)N=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: XKEAICWUUUFORE-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 335.47, ALogP 2.62, HBA 4, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): COc1cc(CN(C2CCCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc(OC)c1OC
InChIKey: YOQXTTGZCODOTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 594.8, ALogP 5.19, HBA 7, HBD 0, PSA 102.45, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(Cl)c3C)c2)CC1
InChIKey: LIYHLWPQLGWXJM-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 483.95, ALogP 3.5, HBA 5, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): COC(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1C
InChIKey: LDOYCIDBUXMHGQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.35, ALogP 2.1, HBA 7, HBD 2, PSA 141.63, QED 0.47
Compound (SMILES): Cc1ccc(C#N)cc1
InChIKey: VCZNNAKNUVJVGX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 117.15, ALogP 1.87, HBA 1, HBD 0, PSA 23.79, QED 0.51
Compound (SMILES): CC(NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12)C1CCCO1
InChIKey: XAONKSXFQQYJEQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.86, ALogP 4.25, HBA 4, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cc2ccccc2oc1=O)c1ccc(F)cc1F
InChIKey: ZFOZCUIYBCZKKE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 502.47, ALogP 4.79, HBA 5, HBD 0, PSA 87.9, QED 0.21
Compound (SMILES): CCC(C)N(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1
InChIKey: JRFDUUAPPMQAOB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.79, ALogP 2, HBA 6, HBD 2, PSA 83.04, QED 0.78
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3c(C)cc(C)cc3C)c2C1=O
InChIKey: LSLYBFIQZKWARP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.43, ALogP 3.47, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cccs2)C(=O)NC1=S
InChIKey: WABDRTXYPFNUPO-VQHVLOKHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.36, ALogP 1.56, HBA 4, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIKey: RIPKZJBHPVJDFJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.46, ALogP 3.88, HBA 5, HBD 2, PSA 80.56, QED 0.62
Compound (SMILES): CN1CCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1
InChIKey: FAAVPWLUPJYYNL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.58, ALogP 0.16, HBA 7, HBD 1, PSA 94.96, QED 0.61
Compound (SMILES): Cc1ccccc1Oc1cc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1
InChIKey: HABKZSYMHBAXMR-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 397.35, ALogP 3.44, HBA 8, HBD 1, PSA 142.43, QED 0.48
Compound (SMILES): Cc1nnc(NC(=O)C2CCCN(c3ncccn3)C2)s1
InChIKey: ZJCKGUNDILXCLP-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 304.38, ALogP 1.49, HBA 7, HBD 1, PSA 83.9, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3)c2N)cc1C
InChIKey: LCDQIDCKHVLMCD-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 364.41, ALogP 2.37, HBA 6, HBD 3, PSA 114.93, QED 0.64
Compound (SMILES): Oc1ccc(-c2nc(O)c3c(-c4cccs4)csc3n2)cc1
InChIKey: KVPZVNDDCQIGQQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.4, ALogP 4.5, HBA 6, HBD 2, PSA 66.24, QED 0.57
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)COc1ccc(Cl)cc1
InChIKey: MSUJJILAOQACLL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.82, ALogP 2.96, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): O=C(CCl)Nc1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: IDDWMUSDKXSVDY-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 313.74, ALogP 3.6, HBA 4, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Cc1cc(OC(F)F)ccc1N=C(S)NC1CCCC1
InChIKey: ASCLXFVULTWPEG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.37, ALogP 4.05, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCCCC2)C1=O
InChIKey: LKBIVIQQCCDIPP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.44, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): Cc1ccccc1-n1c(=O)cc(N2CC(C)OC(C)C2)[nH]c1=O
InChIKey: GAKBJPUAVSVXHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.37, ALogP 1.45, HBA 5, HBD 1, PSA 67.33, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(OC)c(C)cc1C
InChIKey: QAWRILUHGOGSRD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.38, ALogP 2.34, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): CSC1=N/C(=C\c2ccc(F)cc2)C(=O)S1
InChIKey: XJDULMCMDXPILG-TWGQIWQCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.32, ALogP 3.16, HBA 4, HBD 0, PSA 29.43, QED 0.72
Compound (SMILES): COc1ccc(C(O)(CCc2ccccc2)CCN2CCCCC2)cc1.Cl
InChIKey: WQFBZLBTYYXGHF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.51, ALogP 4.39, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: BLHZUUMWUAMCFH-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 386.41, ALogP 2.42, HBA 6, HBD 2, PSA 113.81, QED 0.53
Compound (SMILES): Cc1nc2[nH]nc(N)c2c2c1COC(C)(C)C2
InChIKey: BTLISNIYEBOKIK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.29, ALogP 1.7, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C
InChIKey: JLTWYQDXJFXTQT-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 418.52, ALogP 2.06, HBA 8, HBD 2, PSA 102.14, QED 0.54
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCCc2ccccc21
InChIKey: BXGNSBPSPQYBRM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.42, ALogP 4.93, HBA 4, HBD 0, PSA 50.5, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)no1
InChIKey: YPDPCGRYBOFGQL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.47, ALogP 3.47, HBA 7, HBD 1, PSA 90.02, QED 0.39
Compound (SMILES): O=C(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccco1
InChIKey: TZBVZOWUBHZKLX-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 381.39, ALogP 4.3, HBA 6, HBD 1, PSA 85.32, QED 0.5
Compound (SMILES): COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1OC(C)=O
InChIKey: DEOHLIFPIZMPNM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.4, ALogP 4.32, HBA 6, HBD 2, PSA 68.82, QED 0.53
Compound (SMILES): Cc1ccccc1OCC(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: GONJMMHSBXWGHU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.44, ALogP 4.38, HBA 5, HBD 0, PSA 61.83, QED 0.4
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCN)CC1
InChIKey: FDLZHXUULFVVAN-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 253.78, ALogP 1.73, HBA 3, HBD 1, PSA 32.5, QED 0.89
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccco1
InChIKey: MCMOHUQFDVATNE-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 390.44, ALogP 3.91, HBA 4, HBD 1, PSA 79.62, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CICHQSBCAUGXOU-SOZFHFLDSA-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 344.45, ALogP 3.12, HBA 3, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)NC1CCS(=O)(=O)C1
InChIKey: VGSLBBQESAGFOG-RMKNXTFCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.48, ALogP -0.58, HBA 7, HBD 2, PSA 135.71, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NCCc2cc3ccc(C)c(C)c3nc2O)cc1OC
InChIKey: JOBAQBBGVXWERI-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 380.44, ALogP 3.55, HBA 5, HBD 2, PSA 80.68, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1OC
InChIKey: MNJSRNFSPSLRRT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.47, ALogP 2.77, HBA 5, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIKey: FIPAWYKOUCOSSU-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.44, ALogP 1.72, HBA 6, HBD 2, PSA 125.36, QED 0.65
Compound (SMILES): OCCN(CCO)Cc1ccc(Br)cc1
InChIKey: YOYHVMIRZKMMPG-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 274.16, ALogP 1.24, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): Cc1nc2c(Br)c3[nH]c(C(F)(F)F)nc3c(Br)c2[nH]1
InChIKey: DKHCFANBOVDBOK-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 397.98, ALogP 4.29, HBA 2, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CCCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N
InChIKey: PWHQYQZROWFNSG-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 445.59, ALogP 2.94, HBA 6, HBD 3, PSA 131.41, QED 0.55
Compound (SMILES): CN(C)c1nc(N)nc(-c2nc3ccccc3s2)n1
InChIKey: RTZTYHJWJXYHPK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.34, ALogP 1.8, HBA 7, HBD 1, PSA 80.82, QED 0.77
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CC1
InChIKey: MTDDKQZLYRCIHS-IZZDOVSWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 230.27, ALogP 2.43, HBA 3, HBD 1, PSA 66.02, QED 0.64
Compound (SMILES): CCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1
InChIKey: LXWIOYNCLXWINJ-WAYWQWQTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.52, ALogP 4.49, HBA 3, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCc1ccc(C2=NN(C(=O)OC)C(O)(C(F)(F)F)C2)cc1
InChIKey: QLAYQSFFZBNXHJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.28, ALogP 2.68, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): CC(C)CCNC(=O)CCc1nnc2n(CCCOC(C)C)c(=O)c3ccccc3n12
InChIKey: GTFXOESKSZWIOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 427.55, ALogP 2.95, HBA 7, HBD 1, PSA 90.52, QED 0.48
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(C)c(C)c2)c1C#N
InChIKey: ZYJPGUPOKHLYKT-VOTSOKGWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.44, ALogP 4.44, HBA 5, HBD 1, PSA 48.71, QED 0.85
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1nnc(S)s1
InChIKey: JEXADIMZJDHSDJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.32, ALogP 1.78, HBA 6, HBD 3, PSA 92.18, QED 0.59
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2ccccc2F)N1Cc1ccco1
InChIKey: DMWKCTYPPKGTNM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.39, ALogP 4.26, HBA 4, HBD 2, PSA 82.36, QED 0.55
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N(C)c4ccccc4)oc3nc2c1
InChIKey: WSGWRVKBWVFONF-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 316.36, ALogP 4.57, HBA 3, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): CC(C(=O)NC1CCCc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KOYUNFXSWDKDDZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 421.54, ALogP 3.12, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)nc2n1
InChIKey: ILJPFYCDSRHWMK-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 371.27, ALogP 3.64, HBA 5, HBD 1, PSA 72.18, QED 0.71
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIKey: ANADVWZWVONQOM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 11403 nM (pChEMBL 4.940000057220459)
Descriptors: MW 397.43, ALogP 2.6, HBA 7, HBD 1, PSA 103.42, QED 0.61
Compound (SMILES): COc1ccc(OCc2nnc(S)n2N)cc1
InChIKey: KJLSUWJYBZBVIJ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 21375 nM (pChEMBL 4.670000076293945)
Descriptors: MW 252.3, ALogP 0.87, HBA 7, HBD 2, PSA 75.19, QED 0.62
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: HTYUDVRXPLNYCM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.49, ALogP 0.06, HBA 6, HBD 2, PSA 118.64, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIKey: YNEPSFHKMHKVSJ-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 385.47, ALogP 3.09, HBA 5, HBD 3, PSA 96.01, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ccccc2[N+](=O)[O-])cc1
InChIKey: HKFVGXGSQFZZDY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.36, ALogP 1.9, HBA 5, HBD 2, PSA 115.33, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2sc(N)nc2-c2ccccc2)cc1
InChIKey: UYQYKFCAEVZZCW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.39, ALogP 3.65, HBA 5, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): CCCCCc1ccc(-c2ccc(C(=O)O)cc2)nc1
InChIKey: LLDGJJJHJCIBCL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 4.18, HBA 2, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: FDOSEIDYURVHEG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 222.25, ALogP 2.53, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CN(C)C(=O)c1c2c(nc3ccccc13)CCCC2
InChIKey: PBZAJHDQKMZDHX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.33, ALogP 2.82, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): O=C(O)c1ccccc1Cc1nc(O)c2ccc(Cl)cc2n1
InChIKey: AWIRDPZXTHWKEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.73, ALogP 3.28, HBA 4, HBD 2, PSA 83.31, QED 0.77
Compound (SMILES): Cc1ccn(CCC(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2C)n1
InChIKey: ODJGNPAVGZEHHZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.52, ALogP 3.91, HBA 5, HBD 1, PSA 64.74, QED 0.72
Compound (SMILES): O=C(Nc1cc2c3c(c1)C1CCCC1CN3CC1CCCC21)c1ccccc1
InChIKey: MHYNSJVWRVYYJJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.51, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COc1ccc(C(=O)/C=C2/Sc3cc4c(cc3N2C)OCO4)cc1
InChIKey: FIWZFLHIRYSPQG-QGMBQPNBSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 341.39, ALogP 3.69, HBA 6, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)c(OC)c1
InChIKey: OBGWTOBXXUPQME-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 502.6, ALogP 4.03, HBA 7, HBD 1, PSA 79.8, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)O/C(=C(/C(=O)OC)C(F)(F)F)S1
InChIKey: SOIAWOQSOUAHMP-XNTDXEJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.34, ALogP 3.63, HBA 6, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): O=c1oc(-c2cccc(Cl)c2)nc2c1cnn2-c1ccccc1
InChIKey: DTDWLTNEDOUJLD-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 323.74, ALogP 3.69, HBA 5, HBD 0, PSA 60.92, QED 0.56
Compound (SMILES): Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIKey: PDGLKTMXTPKGQM-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 337.29, ALogP 4.95, HBA 3, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): O=C(CN1CCOCC1)Nc1cc(Cl)ccc1Cl
InChIKey: ZIWXUBMODWBKQB-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 289.16, ALogP 2.26, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CN(NC(=O)C(C)(C)C)c1nc(-c2ccccc2)nnc1C(F)(F)F
InChIKey: LKWLMPBMQMPAFM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 353.35, ALogP 3.07, HBA 5, HBD 1, PSA 71.01, QED 0.86
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1cc(O)nc2ccccc12)Nc1ccccc1C(F)(F)F
InChIKey: JZKOFLSWPGMBPZ-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 469.42, ALogP 4.83, HBA 5, HBD 2, PSA 95.67, QED 0.42
Compound (SMILES): CCOc1ccc(NC2=NN=C(c3cc(C)n(CC4CCCO4)c3C)CS2)cc1
InChIKey: XFVBZNFJSRKAAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.56, ALogP 4.6, HBA 7, HBD 1, PSA 60.14, QED 0.75