lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)C2CCCCC2)cc1
InChIKey: MZMIYCDUTHAKLB-QNGOZBTKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.47, ALogP 4.58, HBA 4, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)Cc2ccc(Br)cc2)C1
InChIKey: PCEJLLCZQXZNDO-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 368.27, ALogP 3.04, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1
InChIKey: GNYMYZXEVAJDIH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.14, ALogP 6.27, HBA 4, HBD 1, PSA 32.67, QED 0.31
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)NC1=S
InChIKey: WNTHALUWFGDVKG-YBEGLDIGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1c(F)cccc1F
InChIKey: TVKTZYOSVMZUTF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.31, ALogP 2.45, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): C=CCOC(=O)C1=C[C@H](C2CC2)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: BYXDTWKFUCGVQN-CKEIUWERSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.39, ALogP 2.41, HBA 5, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1F
InChIKey: JRGOEOMMBXUXCL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 323.39, ALogP 5.23, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): Cn1c(-c2c(N)n(C3CCCC3)c3nc4ccccc4nc23)nc2ccccc21
InChIKey: NCHCGISPCBKUDS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.47, ALogP 4.84, HBA 6, HBD 1, PSA 74.55, QED 0.47
Compound (SMILES): Cc1ccccc1C(=N)NOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: QBRJYEBDYOZYDN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.45, ALogP 5.26, HBA 4, HBD 2, PSA 65.42, QED 0.35
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(NCCO)c2ccccc2n1.Cl
InChIKey: JUZNXWNRMSWKBF-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 328.8, ALogP 3.74, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1OCCCCN1CC(C)OC(C)C1.O=C(O)C(=O)O
InChIKey: YKOBBXGYERSQRK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.42, ALogP 2.74, HBA 5, HBD 0, PSA 48, QED 0.57
Compound (SMILES): Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12.Cl
InChIKey: LSBOVBITTQWURH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.46, ALogP 2.54, HBA 5, HBD 0, PSA 37.71, QED 0.73
Compound (SMILES): COc1ccc(Cc2noc(CN(C)CCc3ccccc3)n2)cc1OC
InChIKey: DWADHUIAZLRSDI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.45, ALogP 3.35, HBA 6, HBD 0, PSA 60.62, QED 0.58
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1cccc(O)c1
InChIKey: BIQJLDOPZGVJHG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.39, ALogP 3.19, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(Oc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1
InChIKey: NKTXGJQCHFJKQJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.51, ALogP 6.51, HBA 5, HBD 4, PSA 139.07, QED 0.24
Compound (SMILES): CC(C)OC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)C)cc21
InChIKey: QQCPUBGYTCYFJF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.45, ALogP 2.67, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1
InChIKey: JUMIAJFEKXTUFO-RGEXLXHISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 388.52, ALogP 5.57, HBA 4, HBD 1, PSA 64.94, QED 0.51
Compound (SMILES): CC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cccc(F)c3)c([N+](=O)[O-])c2)CC1
InChIKey: NAEFYYSGQKULFI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.46, ALogP 3.58, HBA 5, HBD 0, PSA 97.59, QED 0.54
Compound (SMILES): Cc1ccc(OC(=O)c2ccc(Br)o2)cc1
InChIKey: AFERWRQYCZNTSB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.11, ALogP 3.57, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1
InChIKey: IXZOMOKSBDUHPX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.48, ALogP 2.69, HBA 7, HBD 2, PSA 102.05, QED 0.59
Compound (SMILES): CC1c2nc3ccccc3n2C(CC(=O)NCCCN2CCOCC2)C(=O)N1Cc1ccccc1
InChIKey: GAWFZRZYFRTDMZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.59, ALogP 2.91, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1Cc1ccco1)CCCC4
InChIKey: TZHJBIXNZPHIIJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.51, ALogP 3.36, HBA 8, HBD 0, PSA 73.39, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccccc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: OSZIPIZACJAHAR-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 309.33, ALogP 3.48, HBA 5, HBD 1, PSA 90.9, QED 0.58
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(SC)nc(O)c21
InChIKey: OHCQAKRPZNYICE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67121 nM (pChEMBL 4.172999858856201)
Descriptors: MW 286.4, ALogP 3.79, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): O=C1/C(=C/c2cccnc2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21
InChIKey: HQTIBPLHNWHEGJ-ODLFYWEKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.39, ALogP 3.47, HBA 6, HBD 0, PSA 82.56, QED 0.51
Compound (SMILES): CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)C)C3CCCC3)N12
InChIKey: PJOCCLBYQQYXFA-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 386.5, ALogP 2.15, HBA 4, HBD 1, PSA 82.08, QED 0.78
Compound (SMILES): COc1cccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c12
InChIKey: KORHGJVZDIRRLR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.38, ALogP 2.46, HBA 6, HBD 1, PSA 72.5, QED 0.77
Compound (SMILES): CCCC(=O)N(CCN1CCOCC1)c1nc2c(OC)ccc(C)c2s1.Cl
InChIKey: YPSIQHOZWNNQBJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.51, ALogP 3.08, HBA 6, HBD 0, PSA 54.9, QED 0.74
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): Cn1ncc2c(NNC(=O)c3ccc(Cl)cc3Cl)ncnc21
InChIKey: SLBCVEHENSZOFV-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.17, ALogP 2.43, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): NNC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1
InChIKey: SKCMQMFLHAPYTL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.22, ALogP 2.4, HBA 4, HBD 3, PSA 101.29, QED 0.44
Compound (SMILES): Cc1ccc(SCc2nc(-c3ccccc3)no2)cc1
InChIKey: QWCWADOTFKCLFA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: UEZOVEWQMQBCHC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.85, ALogP 2.49, HBA 4, HBD 4, PSA 136.56, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: DIRFQILOMNEXTK-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 390.51, ALogP 2.96, HBA 5, HBD 0, PSA 70.83, QED 0.73
Compound (SMILES): Cn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21
InChIKey: VJIBEJHZZMWKNG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.87, ALogP 3.31, HBA 5, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(CC(O)CNC(C)C)C3CCC1.Cl.O
InChIKey: JZPDMWBILTVAIK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.5, ALogP 3, HBA 4, HBD 2, PSA 40.43, QED 0.88
Compound (SMILES): CCCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(OC)cc1
InChIKey: ZGCMJYFQRROZSY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 471.58, ALogP 3.48, HBA 8, HBD 1, PSA 91.68, QED 0.26
Compound (SMILES): Cc1c[nH]c(CN(C)Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)n1
InChIKey: RJOTVVVRDOBCCW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.96, ALogP 3.85, HBA 5, HBD 1, PSA 69.53, QED 0.5
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21
InChIKey: SMBXXYUZNPRFRY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.49, ALogP 1.73, HBA 5, HBD 0, PSA 91.14, QED 0.76
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: XNYYNFJPXKHMHX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.48, ALogP 3.74, HBA 4, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(NCc2ccco2)n1
InChIKey: ARCWJYWFAIPVSQ-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 349.31, ALogP 4.38, HBA 5, HBD 1, PSA 60.18, QED 0.74
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc3cccnc3n2C)cc1
InChIKey: HNFAPEUXCJXCBX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.41, ALogP 2.49, HBA 7, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): CCN1C(C(=O)Nc2cc(C)on2)=C(O)c2ccccc2S1(=O)=O
InChIKey: HAENNUDFQUYKCN-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 349.37, ALogP 1.87, HBA 6, HBD 2, PSA 112.74, QED 0.87
Compound (SMILES): CCCN1CCC(NC(=O)C2CCCCC2C(=O)O)CC1
InChIKey: BPFLMAMKMDCJAV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.41, ALogP 1.87, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): C/C(NC(=O)c1cccc(F)c1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C
InChIKey: PZAHHNJMZSBCEU-BZOBAROVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.33, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cc1cc(C)n(CCC(=O)Nc2ccc(-c3ccno3)cc2)n1
InChIKey: IYXSEZOVOQILTR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.36, ALogP 3.18, HBA 5, HBD 1, PSA 72.95, QED 0.79
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIKey: RUNLIWMUQDEYSY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.46, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1
InChIKey: QAKKMIHUWBVYCF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 354.47, ALogP 1.55, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIKey: HIDZIIOWMRINBI-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 286.33, ALogP 0.54, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): Cc1cccc(C)c1NC(=O)C[S+]([O-])CC(=O)NCCCc1ccccc1
InChIKey: SHAZLNOBIBYJPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.52, ALogP 2.74, HBA 3, HBD 2, PSA 81.26, QED 0.51
Compound (SMILES): CCN1CCN(Cc2ccc(C)cc2)CC1
InChIKey: HHBVXPKCVIEWOU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 218.34, ALogP 2.13, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccc(C)o5)CC4)nnc(C)c3c2C)cc1
InChIKey: NDJRMDDETOEWCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.57, ALogP 4.17, HBA 7, HBD 1, PSA 89.08, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)CC2SC(NCCC(C)C)=NC2=O)cc1OC
InChIKey: IFBKFALOOUMOSG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.54, ALogP 2.39, HBA 6, HBD 2, PSA 89.02, QED 0.62
Compound (SMILES): Cn1c(C(=O)O)cc2c(=O)n3ccccc3nc21
InChIKey: BHMLNQBJJMJWKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.22, ALogP 0.88, HBA 5, HBD 1, PSA 76.6, QED 0.69
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NCO
InChIKey: VIYBSPXUQKQUNT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.32, ALogP 1.66, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CC(=O)c1ccc(OC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: CFNQYAIGSZPNOQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.69, ALogP 4.32, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cnccn1
InChIKey: OVEPCQTUEQFAJH-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.4, ALogP 1.28, HBA 7, HBD 1, PSA 85.59, QED 0.86
Compound (SMILES): COc1ccc(-c2onc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1C
InChIKey: FZQUBQAPRRBGKK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.4, ALogP 4.53, HBA 6, HBD 1, PSA 73.31, QED 0.58
Compound (SMILES): COc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KVBOLEVPXWKPPW-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 418.58, ALogP 4.68, HBA 5, HBD 0, PSA 58.97, QED 0.72
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)C1COc2ccccc2O1
InChIKey: GSADNJOZEXKTBS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.47, ALogP 4.2, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1nccs1
InChIKey: AXQGHFPFWGIQQC-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 262.33, ALogP 2.94, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc(O)cc(=O)n2C2CCCC2)cc1
InChIKey: GDCCJCUYGCRZKU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.48, ALogP 3.36, HBA 6, HBD 2, PSA 84.22, QED 0.6
Compound (SMILES): CCc1c(O)n(-c2ccccc2C)c(SCC(=O)N2CCCCC2)nc1=O
InChIKey: YUHPJAXTRCMADE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.51, ALogP 2.91, HBA 6, HBD 1, PSA 75.43, QED 0.63
Compound (SMILES): COc1ccccc1OCCNC(=O)C1CCCCC1
InChIKey: JNVFRPPSOVJQMX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.36, ALogP 2.77, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nc(SC)ns1
InChIKey: JVKJYQXRJALFNE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.48, ALogP 3.31, HBA 7, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): COC(=O)c1ccc(CSCc2ccc(C(=O)OC)o2)o1
InChIKey: VYDDAWXYZSHIDQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
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 310.33, ALogP 2.88, HBA 7, HBD 0, PSA 78.88, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)C1C=Nc3ccccc31)C2.Cl
InChIKey: ZAOQBEAHJFSJLY-NBVCILBMSA-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 284.36, ALogP 2.65, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1
InChIKey: BIYLBWGWDPZLPM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 502.62, ALogP 5.55, HBA 5, HBD 3, PSA 127.36, QED 0.26
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)NC2CCCCC2)cc1
InChIKey: VGIRHPHSPPIYRG-GHRIWEEISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.46, ALogP 2.18, HBA 5, HBD 2, PSA 100.45, QED 0.39
Compound (SMILES): Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1
InChIKey: SIZIDCYOWXEZNR-CXUHLZMHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 434.48, ALogP 4.04, HBA 8, HBD 1, PSA 126.74, QED 0.27
Compound (SMILES): CCOC(=O)c1c2n(c3ccc(O)cc13)CCC2
InChIKey: RULLULHXQRMGMI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.28, ALogP 2.47, HBA 4, HBD 1, PSA 51.46, QED 0.83
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(C)c3ccc(OC)cc3OC)c21
InChIKey: DJMDRDCKYWSXNR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.38, ALogP 3.59, HBA 5, HBD 0, PSA 76.15, QED 0.63
Compound (SMILES): Cc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1
InChIKey: FQEKVQWMBVVZOW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.55, ALogP 4.19, HBA 6, HBD 1, PSA 88.33, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C(C)C)c1
InChIKey: LJQHBVMBOUGJFD-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.57, ALogP 3.4, HBA 6, HBD 2, PSA 105.23, QED 0.6
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2cccc(C(F)(F)F)c2)CCCC1
InChIKey: JGIMGKZGGFZUDR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.28, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C1CC(/C=C/c2ccccc2)=Nc2ccccc2N1
InChIKey: YXOTZFPASAWCAO-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.31, ALogP 3.81, HBA 2, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): COc1ccccc1N=C(S)NCc1ccc(Cl)cc1
InChIKey: SSQZHUIOZQWPDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.82, ALogP 4.06, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NNC(=O)Cc2cccs2)cc1
InChIKey: IDWBHALQTHQDTO-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.45, ALogP 2.81, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)N1CCOCC1
InChIKey: RVTNPEHZVAYPOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.26, ALogP 1.62, HBA 5, HBD 0, PSA 68.98, QED 0.74
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NC1CCCCC1
InChIKey: LIUYSQIIYLUDIW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.21, ALogP 2.45, HBA 4, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2cc(O)nc3ccccc23)cc1
InChIKey: AFAQDMMQPWKENR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.31, ALogP 3.5, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(Nc3ccccc3)c3ccccc23)ccc1N1CCOCC1
InChIKey: ULQKTHFYHZWSBK-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 427.46, ALogP 4.79, HBA 7, HBD 1, PSA 93.42, QED 0.36
Compound (SMILES): COc1cc(NC(=O)c2noc3c2CCCC3)c(OC)cc1Cl
InChIKey: PRCSASUCOBDGGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.78, ALogP 3.48, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): COC(=O)c1sc(NC(=O)c2oc3ccccc3c2C)nc1C
InChIKey: WAQUXPJQQQNVKP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.37, ALogP 3.55, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnnn2C)cc1
InChIKey: WNTVXNZQDILLGR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.41, ALogP 0.71, HBA 7, HBD 1, PSA 93.01, QED 0.78
Compound (SMILES): COc1cc(OC)c(-c2nc3ccccc3s2)cc1OC
InChIKey: JOYFHMJAXMRBJM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.37, ALogP 3.99, HBA 5, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COCCn1c(-c2ccc(-c3ccccc3Cl)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIKey: HANKQPBSFXHOLH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.9, ALogP 3.77, HBA 7, HBD 1, PSA 95.05, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NCc4cccnc4)cc32)cc1
InChIKey: VNUPKNCUENCEFX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.52, ALogP 4.43, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): C=CCN1N=C(/C=C/c2ccc(C)cc2)CCC1=O
InChIKey: OLNUVUWYKHXCQP-CMDGGOBGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 254.33, ALogP 3.17, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC(NCC2CCCO2)C(Cl)(Cl)Cl)cc1
InChIKey: OLSTVGRJXFTXEE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.69, ALogP 3.19, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): CCOc1ccc(-n2nc3c(Cl)nnc(C)c3c2C)cc1
InChIKey: WOAICWFBBSSLCV-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 302.77, ALogP 3.48, HBA 5, HBD 0, PSA 52.83, QED 0.74