lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1)NCc1ccco1
InChIKey: IKBWEAXBACRDTI-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 532.55, ALogP 3.44, HBA 8, HBD 2, PSA 115.34, QED 0.32
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1
InChIKey: MHKKQANWJIUVSM-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 439.44, ALogP 4.59, HBA 6, HBD 0, PSA 64.55, QED 0.47
Compound (SMILES): COc1ccc(C2=NN=C(c3cccnc3)Nc3ccc(OC)cc32)cc1
InChIKey: GBLHPDCWRJDWMI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.4, ALogP 3.72, HBA 6, HBD 1, PSA 68.1, QED 0.77
Compound (SMILES): FC(F)(F)c1nnc2sc(-c3ccccn3)nn12
InChIKey: YEORTIBZBZKBLH-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 271.23, ALogP 2.27, HBA 6, HBD 0, PSA 55.97, QED 0.68
Compound (SMILES): Cc1ccc2cccc(OCc3ccc(F)cc3)c2n1
InChIKey: MLSNZAWSVHJGOK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.3, ALogP 4.26, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: MBMGOZOUZBEGPQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 374.23, ALogP 3.9, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NCc1ccccn1
InChIKey: WDMLHUGALVPSRC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.23, ALogP 2.33, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccccc1
InChIKey: TYKAAFSIYGTIHI-GOSISDBHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.39, ALogP 3.4, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)C(=O)N(CC)C1=S
InChIKey: HXDFEYRMEWGTBN-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 345.47, ALogP 2.82, HBA 4, HBD 0, PSA 45.55, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C
InChIKey: QQOAPLPBDHCCGK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.58, ALogP 3.58, HBA 8, HBD 2, PSA 137.98, QED 0.49
Compound (SMILES): COc1cccc(N/C(SCc2ccccc2F)=C(/C#N)C(=O)NCc2cccs2)c1
InChIKey: YEYUBMSKTSBEEC-BSYVCWPDSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.56, ALogP 5.29, HBA 6, HBD 2, PSA 74.15, QED 0.34
Compound (SMILES): COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2
InChIKey: GWXJMNNGPXXNDK-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 339.41, ALogP 3, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1
InChIKey: WHTXJHNIWIEXAU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.27, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc(OC)c1OC
InChIKey: QMRKZGZCEBLDHH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 531.53, ALogP 4.05, HBA 9, HBD 1, PSA 116.71, QED 0.41
Compound (SMILES): CCOc1ccc(-c2cnc(NCc3ccc(C(F)(F)F)cc3)n2C)cc1
InChIKey: GAISNZVHOOBHLA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.39, ALogP 5.12, HBA 4, HBD 1, PSA 39.08, QED 0.65
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCOCC1
InChIKey: YBBVNEQQPOYATQ-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 340.34, ALogP -0.16, HBA 8, HBD 0, PSA 95.14, QED 0.66
Compound (SMILES): Brc1ccc(CSc2nc[nH]n2)cc1
InChIKey: MFKCRIBACYXHRI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.16, ALogP 2.86, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1cccc(C)c1OCc1nnc(SCC(=O)NCCc2ccccc2)o1
InChIKey: BCGRZAXHIBCGCQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.5, ALogP 3.72, HBA 6, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): CSc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2
InChIKey: UWXOGQKZSQUOSB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 290.41, ALogP 2.91, HBA 5, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1cccc([N+](=O)[O-])c1
InChIKey: UQVRJKYFBSLIDZ-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 348.32, ALogP 3.2, HBA 6, HBD 1, PSA 107.25, QED 0.58
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(C(C)C)on2)c1C#N
InChIKey: TUTDVGLGCOPHBH-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 303.39, ALogP 3.85, HBA 5, HBD 1, PSA 78.92, QED 0.93
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccc2ccccc2n1
InChIKey: XWBQTKJHANNXPF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 336.35, ALogP 3.04, HBA 5, HBD 1, PSA 77.52, QED 0.72
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC(C)O1
InChIKey: XSZORROSSCNIID-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 523.63, ALogP 1.76, HBA 7, HBD 1, PSA 122.32, QED 0.61
Compound (SMILES): CC(C)N1C(=O)/C(=C/Nc2ccc(Cl)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: UDALTBKCEYKFMA-MHWRWJLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.82, ALogP 3.63, HBA 5, HBD 1, PSA 82.86, QED 0.63
Compound (SMILES): CC12CCC(C(=O)Nc3ccccc3-n3cccc3)(CC1=O)C2(C)C
InChIKey: PRLVLEBEIFWTMG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 336.44, ALogP 4.2, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)CCNc2ccc(F)c(Cl)c2)o1
InChIKey: UMWFMOVFBDUZIV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.71, ALogP 4.07, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(OC)c4)cc3)nc2s1
InChIKey: FXIGRTTXNLPTSK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.56, ALogP 4.11, HBA 9, HBD 1, PSA 111.89, QED 0.35
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2)c2ccc(OC(C)C)cc2)C(=O)CCl)cc1OC
InChIKey: PVPILTHRWJFZAS-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 496.05, ALogP 6.28, HBA 4, HBD 0, PSA 48, QED 0.28
Compound (SMILES): CCc1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)on1
InChIKey: XUQVUFKZFCKHER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 3.92, HBA 7, HBD 1, PSA 99.62, QED 0.46
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3c4ccccc4nc-3c2O)cc1OC
InChIKey: MHJSANJYCRGZFD-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 543.61, ALogP 4.94, HBA 9, HBD 3, PSA 127.6, QED 0.19
Compound (SMILES): COc1ccccc1CSc1nc2ccccc2[nH]1
InChIKey: WLGDHWVTVNQGOE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: OQTVAOYFTVVMNI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.8, ALogP 1.88, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): COc1cc(NC(=O)CN2CCN(c3ccccc3)CC2)c(C)cc1[N+](=O)[O-]
InChIKey: ZNKTWXUQSGXRER-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 384.44, ALogP 2.67, HBA 6, HBD 1, PSA 87.95, QED 0.61
Compound (SMILES): CC(=O)c1c(COC(=O)c2ccc(Cl)cc2)nc2ccccc2[n+]1[O-]
InChIKey: BISLBKDPCMXKPM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.77, ALogP 3.08, HBA 5, HBD 0, PSA 83.2, QED 0.31
Compound (SMILES): Cc1ccc(-n2ncc3ccccc3c2=O)cc1Cl
InChIKey: NPRSYIMJIISRSC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.72, ALogP 3.35, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccccc3Cl)nc12
InChIKey: IKSSRFPHUMSEMV-CSKARUKUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 32271 nM (pChEMBL 4.489999771118164)
Descriptors: MW 281.74, ALogP 4.76, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1
InChIKey: LUHPQZVSQHWZDR-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.36, ALogP 1.91, HBA 5, HBD 2, PSA 97.39, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2cccc(Cl)c2)cc1
InChIKey: HMHUOOLQVYHAOG-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 419.92, ALogP 3.74, HBA 5, HBD 3, PSA 96.01, QED 0.54
Compound (SMILES): CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCCCC1
InChIKey: RSZXSICAAHSRPQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1130 nM (pChEMBL 5.947000026702881)
Descriptors: MW 419.48, ALogP 2.77, HBA 7, HBD 0, PSA 102.22, QED 0.38
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: QEUWLIIYGJZYII-JACYYATLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 887.09, ALogP 2.67, HBA 9, HBD 10, PSA 273.94, QED 0.07
Compound (SMILES): COc1ccc(N2CCN(CC(O)COc3ccc(C)c(C)c3)CC2)cc1
InChIKey: LDIAPJSWBBATLC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.49, ALogP 2.87, HBA 5, HBD 1, PSA 45.17, QED 0.81
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1nncs1
InChIKey: FNSHTPZUCUXSCD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.27, ALogP 3.08, HBA 8, HBD 1, PSA 93.8, QED 0.66
Compound (SMILES): CC(C)COn1c(=S)[nH]c2ccccc2c1=O
InChIKey: WNJSTWPYMCICCR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 250.32, ALogP 2.14, HBA 4, HBD 1, PSA 47.02, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3ccc(C)cn3)n2)c1
InChIKey: IPCXCPLOFCSSCH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1c(C(=O)N(C)C)sc2nc(-c3ccccn3)nc(O)c12
InChIKey: MWIVJVULMMOSSP-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 314.37, ALogP 2.47, HBA 6, HBD 1, PSA 79.21, QED 0.79
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc2ccccc12
InChIKey: XTQXGOUUEHMOIF-FNORWQNLSA-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 405.41, ALogP 3.85, HBA 6, HBD 1, PSA 105.8, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2ccccc2c1
InChIKey: VBZCKONYGSQXHT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.82, ALogP 4.3, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1
InChIKey: SHJIDWYHKRUPJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.53, ALogP 3.02, HBA 6, HBD 1, PSA 84.67, QED 0.6
Compound (SMILES): COc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1OCc1cccc(C(=O)O)c1
InChIKey: PTRCVOQTCCLNSA-MOSHPQCFSA-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 419.86, ALogP 5.69, HBA 4, HBD 1, PSA 79.55, QED 0.39
Compound (SMILES): CCN(CC)CCCN/C=C1\C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIKey: YAUAPAUAYLGVIR-FOWTUZBSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.43, ALogP 1.61, HBA 5, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccccn4)CC3)cnn2-c2cccc(F)c2)CC1
InChIKey: LWOBSDNGTPOQON-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 534.64, ALogP 4.48, HBA 7, HBD 0, PSA 83.8, QED 0.49
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NNC(=O)Nc1cccc2ccccc12
InChIKey: AZYXKCMLQANZFV-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 353.81, ALogP 3.89, HBA 2, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): O=C(CCSCCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: WOCMUOKDCAWOPQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 508.34, ALogP 5.17, HBA 3, HBD 2, PSA 58.2, QED 0.22
Compound (SMILES): CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C(=O)OC)C2
InChIKey: MJWBSCASIIDWIN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.55, ALogP 2.03, HBA 7, HBD 2, PSA 121.88, QED 0.67
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C13CCCCC3)SC1CCCCC12O
InChIKey: DSKJGGWWLWYRDX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.47, ALogP 3.06, HBA 6, HBD 2, PSA 97.07, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1
InChIKey: BOCIGXRPLHSNLX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 345.4, ALogP 1.34, HBA 4, HBD 0, PSA 70.16, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(O)c(OC)c1
InChIKey: OPKHCZFKJKYICX-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 385.21, ALogP 2.35, HBA 5, HBD 3, PSA 96.89, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1
InChIKey: ZTXFYNFFMYKPBU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 533.03, ALogP 4.11, HBA 6, HBD 2, PSA 102.2, QED 0.32
Compound (SMILES): CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: JHKWQEOZHQTDID-VXLWULRPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 479.58, ALogP 3.36, HBA 6, HBD 2, PSA 97.72, QED 0.49
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1nsc2ccccc12
InChIKey: ZQBPVTHGBFOMHU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.53, ALogP 4.65, HBA 5, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cccc(F)c1
InChIKey: FANNLHCEDDRGKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.28, ALogP 2.29, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)cccc3Cl)cc2N)cc1
InChIKey: WAVCYMIGMRNRNF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.83, ALogP 3.02, HBA 7, HBD 1, PSA 104.28, QED 0.66
Compound (SMILES): O=C(c1cccnc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FGEQXAUAEKMHAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.78, ALogP 2.7, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CN1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)CC1
InChIKey: KQHAJBPLQUJGNY-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 407.37, ALogP 2.94, HBA 5, HBD 0, PSA 53.74, QED 0.61
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIKey: CBXBEWYXYDZXIK-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 458.63, ALogP 4.41, HBA 7, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): CNC1(C(N)=O)CCNCC1
InChIKey: FWHRLKTXFMRLDV-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 157.22, ALogP -1.19, HBA 3, HBD 3, PSA 67.15, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1
InChIKey: PDUFPWDYLIGWDR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.52, ALogP 3.72, HBA 7, HBD 0, PSA 71.45, QED 0.49
Compound (SMILES): O=C1CCN(CCc2ccccc2)CCN1[C@H](CO)c1ccccc1
InChIKey: CWQVPCLMNZAWNF-HXUWFJFHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 2.5, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21
InChIKey: WUKZPHOXUVCQOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 349.82, ALogP 1.52, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(CC(O)Cn2ccc3ccccc32)CC1
InChIKey: CGVUOIBREQFRME-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.46, ALogP 2.46, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1C
InChIKey: DTALVJDYKHSJNI-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 312.44, ALogP 3.75, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2C)n1
InChIKey: SFIHLPRGMORFLS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.46, ALogP 2.68, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): CCN(CCO)Cc1cc(=O)oc2cc3c(cc12)CCC3
InChIKey: RAICVTNOPUTFAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.36, ALogP 2.1, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: AETOWNJLSRNPAA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 447.52, ALogP 4.86, HBA 7, HBD 1, PSA 90.41, QED 0.41
Compound (SMILES): Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1
InChIKey: QCOSLXPGWVIHRN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.83, ALogP 5.6, HBA 3, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C.Cl
InChIKey: IWVTXAGTHUECPN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.53, ALogP 1.3, HBA 9, HBD 2, PSA 137.26, QED 0.35
Compound (SMILES): CCCCC(=O)/N=C(\N)Nc1nc2ccccc2o1
InChIKey: JCFXCODXNYCMJB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 260.3, ALogP 2.27, HBA 3, HBD 2, PSA 93.51, QED 0.65
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)ccc1-n1cnnn1
InChIKey: HNJIEAUTFPUSSN-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.46, ALogP 2.35, HBA 8, HBD 0, PSA 107.01, QED 0.46
Compound (SMILES): CC(C)OCCCNC(=O)CN1C(=O)c2cccnc2Sc2ccccc21
InChIKey: SSLCLWFLAPYKLV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.49, ALogP 3.12, HBA 5, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3c(=O)n(CCOC)c(=S)[nH]c3c2)C1
InChIKey: NZSSTDAPMXJKSY-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 419.5, ALogP 2.12, HBA 7, HBD 1, PSA 93.63, QED 0.57
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(O)CC[C@@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)C4O[C@@]43[C@]12C
InChIKey: IVHWWYNBMIROCV-PTUVBNOGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.61, ALogP 4.58, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): O=C1NC(=O)C(CCc2ccccn2)(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(Br)cc1
InChIKey: MEQXSWQKIFVZEC-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 547.24, ALogP 5.6, HBA 4, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1
InChIKey: IUEHFRBSHWMOBQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.44, ALogP 2.98, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCC(C)NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: FBRCSHBKESZEET-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.48, ALogP 0.35, HBA 6, HBD 1, PSA 105.25, QED 0.72
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2cccc([N+](=O)[O-])c2)nc1C
InChIKey: UDVMMVHZKNFSBU-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 497.49, ALogP 4.22, HBA 10, HBD 1, PSA 153.08, QED 0.22
Compound (SMILES): CCOCCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1
InChIKey: CYWOLZWLBIFXST-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.47, ALogP 1.67, HBA 7, HBD 1, PSA 98.25, QED 0.68
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1
InChIKey: ZZVPVFVJAOFNMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.49, ALogP 4.93, HBA 2, HBD 2, PSA 48.13, QED 0.48
Compound (SMILES): Cc1ccc(C#CC[N+]2(CC#Cc3ccc(C)cc3)CCCCC2)cc1.[Br-]
InChIKey: ZADRKTKNQPEJSQ-UHFFFAOYSA-M
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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.51, ALogP 4.71, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(-c2ccccc2)cs1
InChIKey: NGZZLWGLXSOTII-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 415.5, ALogP 4.85, HBA 7, HBD 1, PSA 94.36, QED 0.34