lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1
InChIKey: GDFPETHYTZJRGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.97, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CO.Cc1ccc(C2=NCN(c3ccc(C(=O)O)cc3)C(S)=N2)cc1
InChIKey: YBGSSHGIWLZXJC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.39, ALogP 3.2, HBA 4, HBD 2, PSA 65.26, QED 0.85
Compound (SMILES): CC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1
InChIKey: NATHPVWJSXQNLT-MOSHPQCFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.41, ALogP 4.57, HBA 3, HBD 2, PSA 53.07, QED 0.79
Compound (SMILES): O=C(c1ccc(OC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1)N1CCCCC1
InChIKey: CRTUMBBZOVKQQY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.51, ALogP 5.37, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: FJBLBAGBALBCTE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Biochemical Assay: A hydroxyprostaglandin dehydrogenase inhibition screening biochemical assay can be performed to assess the synthesized inhibitors provided herein. Provided herein is an exemplary biochemical assay for hPGDH inhibitor screening.The in vitro biochemical assay can be performed in white, 384 plates in total 20 μl reaction volume consisting of 10 nM of 15-PGDH/HPGD (R&D System #5660-DH), 15 μM Prostaglandin E2 (Sigma, Cat #P5640-10MG) and 0.25 mM (3-Nicotinamide adenine dinucleotide sodium salt (Sigma, Cat #N0632-5G) made in reaction buffer (50 mM Tris-HCl, pH 7.5, 0.01% Tween 20) at 10-point dose response curve for test/tool compounds. Briefly, 5 μl (4×) of compounds solution and 5 μl (final concentration, 10 nM) of enzyme solution is added to white 384 well plates and incubated for 10 mins at 37° C. 5 μl (4×) of Prostaglandin E2 and 5 μl (4×) of β-Nicotinamide adenine dinucleotide sodium salt is added to the wells and incubated for 10 mins at room temperature. Fluorescence is recorded at ex/em=340 nm/485 nm. The percentage (%) inhibition of enzyme activity was determined relative to positive control (1% DMSO) and IC50 was calculated using GraphPad prism software (four parameter-variable slope equation).
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.41, ALogP 3.57, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CCCCCCCCCC(=O)N1c2ccccc2NC(=O)C1CC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: DEHHKECHTXSQBZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 21127.51 nM (pChEMBL 4.670000076293945)
Descriptors: MW 479.58, ALogP 5.21, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCCCC1CCCO
InChIKey: DMDGSNNAESPBAH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 450.62, ALogP 4.54, HBA 4, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): O=C(CCn1cnnn1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZUCFNOZFCOIPEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.12, ALogP 2.01, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: QZDMSRWCNXBDIE-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 423.29, ALogP 3.29, HBA 5, HBD 0, PSA 68.2, QED 0.76
Compound (SMILES): O=C(NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: LTNMGTUDIQIHLM-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 564.73, ALogP 3.13, HBA 6, HBD 1, PSA 82.19, QED 0.46
Compound (SMILES): CCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIKey: ZOAKZWQGRPCZJW-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 343.42, ALogP 3.85, HBA 4, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): O=C(Nc1nccs1)C(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1
InChIKey: AKLPTIRFKHVFSH-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 458.38, ALogP 3.63, HBA 6, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1
InChIKey: PDHFGEJJPSGTNG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.57, ALogP 2.23, HBA 6, HBD 1, PSA 112.86, QED 0.53
Compound (SMILES): CCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIKey: NATNYUKLMZZALW-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.55, ALogP 2.72, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CCn1c(C)cc2c(c1=O)C(c1ccccc1)C(C(=O)OC)=C(N)O2
InChIKey: BCVYRUIQUXFHBE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.38, ALogP 2.04, HBA 6, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): N=C(NOC(=O)c1cccc2ccccc12)c1ccncc1
InChIKey: JBDZSMSJEAKSLB-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 291.31, ALogP 2.92, HBA 4, HBD 2, PSA 75.07, QED 0.43
Compound (SMILES): Cc1nnc(SCCC(=O)Nc2ccc(Cl)cc2)o1
InChIKey: MAFHSUWDJDVLAT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.77, ALogP 3.15, HBA 5, HBD 1, PSA 68.02, QED 0.86
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIKey: AVOBDRRKFTVODN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 324.75, ALogP 3.01, HBA 6, HBD 1, PSA 98.02, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1C
InChIKey: YYCALRVQQPUAAS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 435.5, ALogP 1.48, HBA 7, HBD 1, PSA 114.78, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1-c1csc(-c2ccccc2)n1
InChIKey: KJTDLBFUDMTJMD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.34, ALogP 4.18, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GVRRKYYMISVYGI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.89, ALogP 1.26, HBA 5, HBD 0, PSA 87.23, QED 0.74
Compound (SMILES): CC(=O)C1=C(Nc2ccc(C)cc2)CC(C)(O)C(C(C)=O)C1c1ccco1
InChIKey: LUDYOKCZETWCOX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 367.45, ALogP 3.99, HBA 5, HBD 2, PSA 79.54, QED 0.84
Compound (SMILES): COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1F
InChIKey: XRMQFKYOYNXWMA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 2.98, HBA 5, HBD 0, PSA 72.91, QED 0.71
Compound (SMILES): COc1cccc(C(=O)NNC(=O)/C=C/c2ccccc2)c1
InChIKey: PJBHTCFXWHEYTO-ZHACJKMWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.33, ALogP 2.17, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN(Cc2nccn2C)C(C)C)cc1F
InChIKey: MMYDBGASTQDYPW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.43, ALogP 3.37, HBA 5, HBD 1, PSA 58.97, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: CAUZUYSORYSVTP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.33, ALogP 3.1, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): NC1=C(c2ccc(F)cc2)C(=O)CS1
InChIKey: ZYKQTDXVAFKOMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.25, ALogP 1.77, HBA 3, HBD 1, PSA 43.09, QED 0.77
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3nc(C(F)F)c(Cl)c3C)C2SC1
InChIKey: NNNKHRNWGWLUHD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 478.86, ALogP 1.08, HBA 8, HBD 2, PSA 130.83, QED 0.44
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)NC3CCCc4ccccc43)c2N)c1
InChIKey: PBGALVWBACEVEC-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 347.42, ALogP 2.97, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cc(C)[nH]n2)cc1
InChIKey: YGFOEKOWSQLWCI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.37, ALogP 3.15, HBA 3, HBD 3, PSA 62.3, QED 0.46
Compound (SMILES): Nc1nc(CSc2nc3ccccc3s2)nc(N2CCCCC2)n1
InChIKey: JAEHAQSTRKARHR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.5, ALogP 3.35, HBA 8, HBD 1, PSA 80.82, QED 0.72
Compound (SMILES): O=C1C(Oc2ccccc2)C(c2ccc3c(c2)OCO3)N1CCc1ccc(F)cc1
InChIKey: RHMWEPZOCJPAGZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.43, ALogP 4.13, HBA 4, HBD 0, PSA 48, QED 0.58
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: XAOHGFJOYNFDBD-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 375.84, ALogP 3.39, HBA 7, HBD 1, PSA 81.93, QED 0.66
Compound (SMILES): COCc1n[nH]c2c1C1(CCC3(CC1)OCCO3)C(C#N)=C(N)O2
InChIKey: OBLUJVZNLDVEQM-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 332.36, ALogP 1.2, HBA 7, HBD 2, PSA 115.41, QED 0.84
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCC1
InChIKey: GMDKHDIEASTRLM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.76, ALogP 1.24, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CCOc1cc(C)c(S(=O)(=O)Nc2ccc(F)cc2)cc1C
InChIKey: BMITWSUBFVCBOY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.39, ALogP 3.64, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): CC1CCC(C(C)C)C(OCC(O)CNC(C)c2ccccc2)C1.Cl
InChIKey: VMYGYNWLYSFAFC-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 333.52, ALogP 4.18, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): COc1cccc(CCN2CCC(CNS(=O)(=O)c3cc(-c4cc(C)no4)ccc3C)CC2)c1
InChIKey: MNTSZSWLQUKGCT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.63, ALogP 4.2, HBA 6, HBD 1, PSA 84.67, QED 0.49
Compound (SMILES): O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCOCC1
InChIKey: CVPGDDRZFCAIGF-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 337.17, ALogP 2.58, HBA 4, HBD 0, PSA 55.57, QED 0.85
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2)CC1
InChIKey: LLLZDTQQDCKUED-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 491.66, ALogP 2.93, HBA 6, HBD 0, PSA 59.99, QED 0.53
Compound (SMILES): O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccc(Cl)cc1
InChIKey: SXJUXJRJKAMBPF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 478.01, ALogP 2.61, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ncccn2)CC1
InChIKey: ZYJZKLFLABNUNG-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 313.32, ALogP 1.35, HBA 6, HBD 0, PSA 92.47, QED 0.63
Compound (SMILES): CNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: PYXRLZAYUICLGQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.57, ALogP 4.05, HBA 4, HBD 2, PSA 58.75, QED 0.53
Compound (SMILES): Nc1c2cnnc-2ncn1Nc1ccccc1F
InChIKey: MAUHVLTYEKMEQR-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 244.23, ALogP 1.37, HBA 6, HBD 2, PSA 81.65, QED 0.71
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: BYQBEGSTMTXIKV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.32, ALogP 2.56, HBA 4, HBD 1, PSA 92.55, QED 0.53
Compound (SMILES): S=C(NCCc1ccccc1)NCc1cccc(Cl)c1
InChIKey: PCQVKSIOHJUMFM-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 304.85, ALogP 3.55, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc(F)c1
InChIKey: TVAWYLJKXMIGDV-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 393.42, ALogP 3.63, HBA 4, HBD 1, PSA 65.79, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2Cl)cn1N
InChIKey: PZTJYJXWFDTCAH-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 243.1, ALogP 2.15, HBA 4, HBD 2, PSA 69.86, QED 0.75
Compound (SMILES): S=C(NCc1cccs1)Nc1cccc(Cl)c1
InChIKey: HUQUGVIUYLNXEX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.82, ALogP 3.89, HBA 2, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): Cc1cc(O)n2nc(-c3sccc3-n3c(C)ccc3C)cc2n1
InChIKey: KDJOLMKDVMYETN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.41, ALogP 3.88, HBA 6, HBD 1, PSA 55.35, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: NYVRMMKNUGHYHK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.45, ALogP 4.05, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): COc1cc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)ccc1F
InChIKey: AAKSNWHRVQHZEW-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.5, ALogP 4.87, HBA 5, HBD 1, PSA 63.69, QED 0.57
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)CC#N)c1C
InChIKey: NIKJLGUAFSBYRY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.23, ALogP 1.51, HBA 4, HBD 1, PSA 82.95, QED 0.62
Compound (SMILES): COc1cccc(C2=NN(C(C)=O)C(c3cccs3)C2)c1
InChIKey: SRVARFZNDNULDW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.38, ALogP 3.45, HBA 4, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): CC1CCN(CCCCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: ZLZDAHXADUCWSV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.83, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(OC)c3)o2)cc1
InChIKey: GIZMTPPWAPISJS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.47, ALogP 2.75, HBA 8, HBD 2, PSA 115.58, QED 0.5
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC2COc3ccccc3O2)nc1
InChIKey: BAEWUJRANKALKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 425.51, ALogP 3.55, HBA 6, HBD 1, PSA 80.76, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2CCCN1C(=O)c2ccccc2C1=O
InChIKey: CXCXCHJWBDCLQW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.47, ALogP 4.43, HBA 6, HBD 0, PSA 77.32, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)N/C(=C(/C(Sc1ccccc1)=C(Cl)Cl)[N+](=O)[O-])N2
InChIKey: IJFJZNADRVSBLP-VKAVYKQESA-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 394.28, ALogP 5.72, HBA 5, HBD 2, PSA 67.2, QED 0.39
Compound (SMILES): CCOc1ccccc1C(=O)NC(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(C)C
InChIKey: ONDJDSUVHMXYBB-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.5, ALogP 2.13, HBA 5, HBD 3, PSA 127.59, QED 0.6
Compound (SMILES): CSc1ccccc1NC(=O)CNCCCN1CCOCC1.O=C(O)C(=O)O
InChIKey: UASIOUDDYMKVIO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.46, ALogP 1.66, HBA 5, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): Cc1cc(C)n(-c2nc3nonc3nc2-n2nc(C)cc2C)n1
InChIKey: UQGGUTLSXQRSMU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 1.62, HBA 9, HBD 0, PSA 100.34, QED 0.55
Compound (SMILES): O=C1CCCC(=O)C1=NNc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: RFZQSRLCCKKELF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.41, ALogP 0.8, HBA 7, HBD 1, PSA 105.14, QED 0.79
Compound (SMILES): CSc1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1
InChIKey: BSVXFVLEQLBCOS-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 334.53, ALogP 3.24, HBA 4, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1
InChIKey: XLQDIKUTVDYJGM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.38, ALogP 3.62, HBA 5, HBD 1, PSA 63.08, QED 0.45
Compound (SMILES): CCCCCCN1C(=O)NC(=O)/C(=C\NC2CCCCC2N)C1=O
InChIKey: MIKUAYLWFXGCHG-VAWYXSNFSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.44, ALogP 1.39, HBA 5, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: VBWQYWAUTRYAIK-OUKQBFOZSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 446.49, ALogP 4.37, HBA 5, HBD 3, PSA 113.37, QED 0.22
Compound (SMILES): Nc1n[nH]c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIKey: MBGDJLIBZUJOEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.17, ALogP 0.87, HBA 7, HBD 2, PSA 153.87, QED 0.6
Compound (SMILES): COc1ccc(/C=C2/C(=O)NC(=S)N(C3CC3)C2=O)cc1CN1C(=O)c2ccccc2C1=O
InChIKey: JLHVYIDEZZLOIB-WQRHYEAKSA-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 461.5, ALogP 2.28, HBA 6, HBD 1, PSA 96.02, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3n2)cc1
InChIKey: KQQBKFBKHWVXLH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 399.36, ALogP 3.89, HBA 7, HBD 1, PSA 94.55, QED 0.55
Compound (SMILES): NC1=NCC(O)=C1c1nc2ccccc2[nH]1
InChIKey: VTRFMCBBNNFRSJ-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 214.23, ALogP 1.2, HBA 4, HBD 3, PSA 87.29, QED 0.67
Compound (SMILES): CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC
InChIKey: OGYZPWONPFHXSP-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 344.37, ALogP 4.19, HBA 7, HBD 0, PSA 79.75, QED 0.61
Compound (SMILES): CCOC(=O)Nc1c(O)ccc2oc(C)c(-c3ccccc3)c12
InChIKey: UYFCDLRHIUOKBH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.34, ALogP 4.68, HBA 4, HBD 2, PSA 71.7, QED 0.69
Compound (SMILES): COc1cc(C(CC(=O)O)n2cnnn2)ccc1OC(C)C
InChIKey: FTTQXXKKCMZGGO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.32, ALogP 1.53, HBA 7, HBD 1, PSA 99.36, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: WVHCLZPALYLBHE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.47, ALogP 4.11, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: LJSJHQPPRDKXKM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.88, ALogP 3.25, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): CN(Cc1ccccc1NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1.Cl
InChIKey: CDVYJHUEPSRWBB-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 408.57, ALogP 5.41, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: CHPAPTSDPCPNQG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.88, ALogP 2.62, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)N1CCN(C3CCCCC3)CC1)C(=O)CO2
InChIKey: HUMHZSKUDTUUND-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.48, ALogP 2.2, HBA 4, HBD 0, PSA 53.09, QED 0.82
Compound (SMILES): Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCC1
InChIKey: KZESHXARDBIGIJ-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 267.33, ALogP 2.44, HBA 3, HBD 0, PSA 49.03, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2cccnc2)c(OC)c1
InChIKey: UCHINQUKAWFYOB-MDWZMJQESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.33, ALogP 2.64, HBA 5, HBD 1, PSA 84.24, QED 0.68
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: QUMKLAXEIXEITO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.61, ALogP 5.4, HBA 5, HBD 2, PSA 100.52, QED 0.38
Compound (SMILES): COc1cc(C(=O)Nc2cccc3ncccc23)cc(OC)c1OC
InChIKey: DWJVKOVVZRQBFA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.36, ALogP 3.51, HBA 5, HBD 1, PSA 69.68, QED 0.77
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: NAFCUUYUMTUTFQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.37, ALogP 3.28, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: FWUURSFWONSINN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.35, ALogP 1.86, HBA 7, HBD 3, PSA 136.31, QED 0.48
Compound (SMILES): COc1ccc(C2(C(=O)NCc3ccco3)CCCC2)cc1OC
InChIKey: BNHKUPNDFADFDG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.4, ALogP 3.43, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): CCOc1cc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc(OCC)c1OCC
InChIKey: LERBREGYWIEUDY-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 489.58, ALogP 3.57, HBA 11, HBD 1, PSA 131.45, QED 0.37
Compound (SMILES): Cc1cccc(OCCn2c(=O)sc3ccccc32)c1
InChIKey: RERWHIDOAHVXHA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.37, ALogP 3.45, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1N1CCCCC1)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: DTCGUDSIAZLRCE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.39, ALogP 1.87, HBA 5, HBD 0, PSA 84.81, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCC4)cc1
InChIKey: VKCSIFCPBDIWDM-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 308.41, ALogP 3.91, HBA 4, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)NC1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: KWIJYMKEGXIJQW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.53, ALogP 3.08, HBA 6, HBD 3, PSA 101.16, QED 0.59
Compound (SMILES): O=C(O)CCN1c2cccc3cccc(c23)S1(=O)=O
InChIKey: POOSGVLHQTXQKI-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 277.3, ALogP 1.82, HBA 3, HBD 1, PSA 74.68, QED 0.93