lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c(-c3ccccc3)nn2c1O
InChIKey: MDQIMUXOLCEQCN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.44, ALogP 4.18, HBA 6, HBD 1, PSA 76.72, QED 0.52
Compound (SMILES): Oc1nc2cc3ccccc3cc2nc1C(F)(F)F
InChIKey: FLOKVRACNNBAGH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 264.21, ALogP 3.51, HBA 3, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1
InChIKey: RGUSCLIOQBYSKQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.6, ALogP 3.79, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): NC(=O)c1cc2ccncc2c2ccccc12
InChIKey: PLNYAUONFCXPFC-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 222.25, ALogP 2.49, HBA 2, HBD 1, PSA 55.98, QED 0.64
Compound (SMILES): Fc1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1
InChIKey: ZORHVSCAWODFPX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.41, ALogP 4.86, HBA 4, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2cccnc2)sc(C)c1C
InChIKey: IIQKLWXELAPULV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.45, ALogP 3.97, HBA 5, HBD 2, PSA 63.58, QED 0.38
Compound (SMILES): CCOc1ccc(C(C)=O)cc1COC(=O)C1=COCCO1
InChIKey: XGTKQZBXEACZSX-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 306.31, ALogP 2.22, HBA 6, HBD 0, PSA 71.06, QED 0.59
Compound (SMILES): CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: FFNMJQUQMUHELR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.5, ALogP 3.61, HBA 7, HBD 2, PSA 106.34, QED 0.5
Compound (SMILES): CCOc1ccccc1/C=C/c1nc2ccccc2nc1O
InChIKey: CATQBBMKYBYRBS-VAWYXSNFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.34, ALogP 3.9, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CC1CCN(C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)CC1
InChIKey: ZHOANRPYZUJVBI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.48, ALogP 2.2, HBA 7, HBD 0, PSA 82.77, QED 0.63
Compound (SMILES): OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1Cl
InChIKey: CLOAXCIPFMCRNI-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 310.22, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)C1CCS(=O)(=O)C1
InChIKey: JNJYCOLZGWHBNO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.54, ALogP 1.56, HBA 7, HBD 1, PSA 109.85, QED 0.67
Compound (SMILES): COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: YFOKZIALXYIBGU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.41, ALogP 1.28, HBA 6, HBD 2, PSA 114.04, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2cc3ccccc3cc12
InChIKey: MRXCACHRAHBIRE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.37, ALogP 5.23, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ZUTCAWUIARGHSF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.36, ALogP 2.7, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): O=C(O)c1[nH]c2ccc(Br)cc2c1CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: WKVDLDOIUFPAJT-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 458.22, ALogP 3.38, HBA 5, HBD 2, PSA 133.61, QED 0.34
Compound (SMILES): CN1C(=O)NC(c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O
InChIKey: RMXWBTFGOFPWHN-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 24893 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.3, ALogP 2.3, HBA 4, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)NCCc2cccc(C)c2)cc1
InChIKey: MLQOBHYIDYFCGZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.39, ALogP 2.5, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIKey: QYCSICQLPYKKBJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.9, ALogP 4.39, HBA 6, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SUUUPCNXIRIUBW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.4, ALogP 2.21, HBA 6, HBD 0, PSA 85.15, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccco2)Cc2nnnn2C2CCCC2)cc1
InChIKey: JVLGQDDHLXXDIU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.54, ALogP 4.88, HBA 6, HBD 0, PSA 59.98, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCC(C)CC2)cc1
InChIKey: QOZGQYGMUOJTHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.66, ALogP 4.81, HBA 6, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cnn(-c3ccccc3)c2)C1=O
InChIKey: UISFLEPIOGYTGN-GZTJUZNOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.38, ALogP 2.85, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccco1
InChIKey: BYCCRRYFVLGIEA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.78, ALogP 4.84, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12
InChIKey: PQLVJDZPOKPQJK-RSRMSENYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 493.5, ALogP 2.51, HBA 8, HBD 2, PSA 148.86, QED 0.6
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: HRJKNBRTNNTRFW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.54, ALogP 3.97, HBA 9, HBD 1, PSA 97.19, QED 0.24
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NCC1CCCO1
InChIKey: NWVKTMDHDKJSPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.56, ALogP 3.64, HBA 8, HBD 1, PSA 86.36, QED 0.34
Compound (SMILES): CCN(CC)C(=O)CSc1nc(N)c2c3c(sc2n1)CC(C)CC3
InChIKey: RKJUJGZLUDCPCA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.54, ALogP 3.36, HBA 6, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): Cc1ccsc1C1NC(=O)c2ccccc2N1
InChIKey: IJMUONPEFZBARK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.32, ALogP 2.91, HBA 3, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: PZFCBPRXZOFTPN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 474.56, ALogP 2.27, HBA 9, HBD 0, PSA 103.62, QED 0.36
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S
InChIKey: BAYIKGKTRILIHC-GZTJUZNOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.96, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCN=C(S)NN=C1c2ccccc2-c2ccccc21
InChIKey: MDZZWZVMJUEZSE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.38, ALogP 3.31, HBA 2, HBD 2, PSA 36.75, QED 0.32
Compound (SMILES): COc1ccc2oc(C)c(C(=O)NN)c2c1
InChIKey: SPJZZHDHTDVXNA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.23, ALogP 1.35, HBA 4, HBD 2, PSA 77.49, QED 0.45
Compound (SMILES): CC(N1CCOC1=O)S(=O)(=O)c1ccccc1
InChIKey: INWRDILEHUFOSF-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.29, ALogP 1.26, HBA 4, HBD 0, PSA 63.68, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)ccc3OC)ccc2N2CCCCC2)cc1
InChIKey: QQWGZCDMOFUAQE-FRKPEAEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 551.67, ALogP 5.16, HBA 7, HBD 2, PSA 106.2, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(O)c(OCC)c1
InChIKey: MBMWWIDEFTXBEE-UYRXBGFRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.47, ALogP 4.07, HBA 6, HBD 1, PSA 85.3, QED 0.53
Compound (SMILES): CCOC(=O)c1ccccc1NC1OC(=O)c2ccccc21
InChIKey: DWWTYAKOKBFAKZ-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 297.31, ALogP 3.14, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FKHSJJVEZGUWBF-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 438.53, ALogP 2.45, HBA 6, HBD 1, PSA 109.85, QED 0.67
Compound (SMILES): COc1cccc(CNc2ccc(Br)cn2)c1O
InChIKey: MBFLQGFNMKURDL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.16, ALogP 3.17, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIKey: QTVNMBRSHMLISR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.33, ALogP 2.82, HBA 5, HBD 1, PSA 73.22, QED 0.84
Compound (SMILES): CCC1C(=O)CC(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: HWXXVUJFLTWVEW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.38, ALogP 3.87, HBA 6, HBD 1, PSA 115.38, QED 0.63
Compound (SMILES): Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)N3CCCN23)cc1
InChIKey: KXKLSSBTIXVEBA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.82, ALogP 4.21, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1
InChIKey: MGXOZJCZGIVWLQ-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 471.56, ALogP 1.71, HBA 7, HBD 3, PSA 129.99, QED 0.52
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1
InChIKey: SRPOXSMTEGAKDP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.38, ALogP 3.36, HBA 7, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccccc2)c(C)c1
InChIKey: OQJHODCBOFNAEM-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 486.6, ALogP 3.97, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)cc1N
InChIKey: OLCMNCWEUMBNIS-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  35940 nM (pChEMBL 4.443999767303467)
Descriptors: MW 187.63, ALogP 1.94, HBA 3, HBD 1, PSA 44.48, QED 0.72
Compound (SMILES): CN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)CC1
InChIKey: YYPIVDOHTASWAB-NTCAYCPXSA-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 393.51, ALogP 2.19, HBA 5, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CC1(C)Cc2ccccc2C(COc2ccccc2)=N1.Cl
InChIKey: KIJVRPOKXKPXES-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.36, ALogP 3.89, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccco3)cc2nn1CCOC
InChIKey: JXOIQXOMHOCFAO-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 343.38, ALogP 2.6, HBA 6, HBD 1, PSA 78.52, QED 0.68
Compound (SMILES): O=C(Nc1cnc(O)nc1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: JLBFXFJVOSXWBX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.21, ALogP 0.96, HBA 9, HBD 3, PSA 181.62, QED 0.54
Compound (SMILES): Cc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIKey: XKLGLMOCXWEWRD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 4.23, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc(C)cc3)cc2nn1CC
InChIKey: PAASXUPVYHDADL-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 337.42, ALogP 3.69, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1
InChIKey: JTFVGFOUDFSZFO-NYYWCZLTSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.94, ALogP 5.1, HBA 6, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: KVAMKHNDBJGBRB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 14191.6 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.49, ALogP 5.19, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(O)c(N=NC(=O)c3cc4ccccc4cc3O)c3ccccc32)cc1
InChIKey: GBBPNMGSLZKXTF-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 478.51, ALogP 6.08, HBA 6, HBD 3, PSA 116.28, QED 0.27
Compound (SMILES): CSc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1
InChIKey: ZJNTWTZKDYBZBX-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 278.85 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.55, ALogP 4.36, HBA 9, HBD 1, PSA 96.53, QED 0.34
Compound (SMILES): Oc1cc(CSc2nnnn2-c2ccccc2)nc(Nc2ccc(F)cc2)n1
InChIKey: SZCZQRMTFOINOL-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 395.42, ALogP 3.33, HBA 9, HBD 2, PSA 101.64, QED 0.48
Compound (SMILES): CSc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1
InChIKey: ZJNTWTZKDYBZBX-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 278.85 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.55, ALogP 4.36, HBA 9, HBD 1, PSA 96.53, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCCc2ccccc2)cc1OC
InChIKey: LZEQRSQDBDGXQA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 285.34, ALogP 2.68, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)NCc2ccco2)C1=O
InChIKey: SCUDFMHGUMITFF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.97, ALogP 4.85, HBA 4, HBD 1, PSA 74.91, QED 0.54
Compound (SMILES): O=C(Cc1cccs1)NCCCc1ccccc1
InChIKey: MHBYNFPZYOHVJO-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 259.37, ALogP 3.04, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1ccc(CNc2cc(C)nc3ncnn23)c(OC)c1
InChIKey: XWKWHYYJEFOSCT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.33, ALogP 2.06, HBA 7, HBD 1, PSA 73.57, QED 0.78
Compound (SMILES): COc1cccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SCC(=O)N2CCC(C)CC2)c1
InChIKey: DRNHTLPFISWMEX-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 470.56, ALogP 2.42, HBA 10, HBD 2, PSA 126.49, QED 0.5
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3)nc2N2CCSCC2)cc1
InChIKey: MQIDYIRAWIJBEM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.89, ALogP 4.41, HBA 5, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): O=C1c2ccccc2C2(c3ccc(Cl)cc3)NCCN12
InChIKey: WUFFYAFXNGRHNO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.75, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCCC(=O)NCc3ccccn3)c(=O)c2cc1OCC
InChIKey: NRKUXEUZAQGGDM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.54, ALogP 3.35, HBA 7, HBD 2, PSA 98.24, QED 0.47
Compound (SMILES): Cc1cc(C)n(CCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: PEFGIAQOPZZUQX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.35, ALogP 2.3, HBA 5, HBD 1, PSA 65.38, QED 0.94
Compound (SMILES): CCCCN(C)C(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1
InChIKey: GJAKUJFZVVAJEM-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 489.68, ALogP 3.72, HBA 4, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): Cc1cccc(C)c1N=C(S)N(CCc1ccncc1)C(C)C
InChIKey: QDZSPVXGVTVRON-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 327.5, ALogP 4.57, HBA 2, HBD 1, PSA 28.49, QED 0.49
Compound (SMILES): COc1ccc(O)c(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c1
InChIKey: FLYKXSININFVOM-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 406.49, ALogP 3.44, HBA 6, HBD 2, PSA 79.62, QED 0.66
Compound (SMILES): Cc1cc(C)c(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1C
InChIKey: RZYOCVAGCGEPHO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.44, ALogP 3.44, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CC(C)(C)N=C(S)NNC(=O)c1cccc(Br)c1
InChIKey: NNCRGZBERSELQH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.25, ALogP 2.77, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): Cc1nnc(N2CCN(c3ccccc3)CC2)nc1O
InChIKey: RRSBVHMJCFEPDV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.32, ALogP 1.21, HBA 6, HBD 1, PSA 65.38, QED 0.89
Compound (SMILES): COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: XRXFIICOEHRMGZ-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 352.41, ALogP 1.97, HBA 6, HBD 2, PSA 99.88, QED 0.79
Compound (SMILES): CSc1nc2sc3c(c2c2nnnn12)CCCC3
InChIKey: XXFQJGPMNGGNPG-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 277.38, ALogP 2.33, HBA 7, HBD 0, PSA 55.97, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)cc1
InChIKey: ABSZBDPTIBFIGX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 4.29, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): Cc1ccccc1CNc1nc(N)n(-c2ccccc2)n1.Cl
InChIKey: LIZGNERMVRHFDP-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 279.35, ALogP 2.77, HBA 5, HBD 2, PSA 68.76, QED 0.77
Compound (SMILES): COc1ccc(-c2csc(Cc3nc(O)cs3)n2)cc1
InChIKey: DEWUTGDSFKAZLQ-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 304.4, ALogP 3.57, HBA 6, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: GWLHYEOUQFIENO-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 505.62, ALogP 4.37, HBA 4, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1
InChIKey: ODSAIMOHNHBLEQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3854 nM (pChEMBL 5.409999847412109)
Descriptors: MW 367.41, ALogP 3.81, HBA 7, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): CCN1CCCC1CNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIKey: CSYWLVQAURXLAK-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 453.56, ALogP 3.35, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1
InChIKey: ONBHYBULJDHMTC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 383.48, ALogP 3.17, HBA 7, HBD 2, PSA 81.07, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(C(=O)Nc2nc(C)cs2)c1
InChIKey: LYJSLYCJNPBEJP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.33, ALogP 2.66, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1)OCCNC(=O)c1ccccc1
InChIKey: VELVYICSQCFLOU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.31, ALogP 2.67, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccccn3)n2C)n(C)c1=O
InChIKey: CADFKCJQFVUSKS-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 287.28, ALogP 0.16, HBA 8, HBD 0, PSA 83.94, QED 0.67
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: OFHUMRFYQYBKIN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.37, ALogP 2.41, HBA 3, HBD 1, PSA 63.4, QED 0.86
Compound (SMILES): Oc1cc(C(F)(F)F)nc(-c2ccccc2)n1
InChIKey: SMUCGWAIODOUCG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.18, ALogP 2.87, HBA 3, HBD 1, PSA 46.01, QED 0.83
Compound (SMILES): O=C(O)CSc1ncnc2scc(-c3ccccc3)c12
InChIKey: NHKGPOMUILRMLW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.38, ALogP 3.54, HBA 5, HBD 1, PSA 63.08, QED 0.59