lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: MRMRXDQZJKQKIS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.3, ALogP 4.2, HBA 4, HBD 1, PSA 68.06, QED 0.58
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/N(C)C)NC2=S)cc1
InChIKey: DIJLTPMLDCNSBP-FLIBITNWSA-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 277.35, ALogP 1.32, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: UMAAMIQRRWAYTI-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 357.39, ALogP 3.33, HBA 5, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): C=CCn1c(C(C)C)nc2ccccc21.Cl
InChIKey: WQMWMXPYZZUMJD-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 200.28, ALogP 3.35, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIKey: IPFFYZMMSMRLJB-QPJJXVBHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.46, ALogP 3.29, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: SBMVHBMHTTUWPH-NEKDWFFYSA-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 518.61, ALogP 3.64, HBA 7, HBD 1, PSA 92.45, QED 0.43
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)c2ccccc2)n1
InChIKey: IBTOKBFICVBTAK-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 282.37, ALogP 3.55, HBA 4, HBD 0, PSA 53.75, QED 0.64
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSCc1cccc(C(F)(F)F)c1)CS2
InChIKey: RWPBRNPGEQOCMJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.47, ALogP 5, HBA 5, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): CN1CCCN(C(=O)c2cc(O)nc3ccccc23)c2nc3ccccc3nc21
InChIKey: DOYNBXKTVKMBBZ-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 385.43, ALogP 3.37, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): O=C(NC(=S)NCc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SBCPQFXBUXBFBA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.34, ALogP 1.79, HBA 5, HBD 2, PSA 97.16, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)CN2CCSc3ccccc32)c1
InChIKey: UXSGCKIKVUKMJC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.41, ALogP 3.55, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(c1cnc2sccn2c1=O)N(Cc1ccccc1)c1ccccn1
InChIKey: IWDZMSPGRILLSR-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 362.41, ALogP 3, HBA 6, HBD 0, PSA 67.57, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: JHXWYXFFBRBOTN-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 349.39, ALogP 3.31, HBA 6, HBD 1, PSA 102.2, QED 0.57
Compound (SMILES): COc1ccccc1-c1nnc2sc(COc3ccc(F)cc3)nn12
InChIKey: OBXVZGRAUFLIHV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.38, ALogP 3.58, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): CC(=O)c1ccc(N(C(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)cc1
InChIKey: IOLOVWTZKCQJKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 597.73, ALogP 5, HBA 6, HBD 2, PSA 118.64, QED 0.24
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIKey: DXZLYFDUTUMKHH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.4, ALogP 1.79, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): CCCc1cc(C(=O)Cc2ccc(F)cc2)c(O)cc1O
InChIKey: IJQDYIQGYMYBID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.32, ALogP 3.61, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): CCOC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1Cc1ccco1
InChIKey: GVNVUFAIRXUQBQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.53, ALogP 3.27, HBA 10, HBD 0, PSA 95.93, QED 0.29
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)CCc3ccncc3)C2)cc1C
InChIKey: BBIBEOMLIRDUCC-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2704 nM (pChEMBL 5.570000171661377)
Descriptors: MW 337.47, ALogP 3.73, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc1
InChIKey: QRKQTYBQIHGZKD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.47, ALogP 2.11, HBA 7, HBD 1, PSA 97.56, QED 0.72
Compound (SMILES): CCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC
InChIKey: YFJUHRWZDAXCKI-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 488.42, ALogP 5.68, HBA 5, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(O)c(O)c2)cc1
InChIKey: OBDULIDEUMLMLL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 9979 nM (pChEMBL 5)
Descriptors: MW 526.6, ALogP 6.7, HBA 8, HBD 3, PSA 98.27, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)c1nc2nonc2nc1N1CCCC(CN2CCCC2=O)C1
InChIKey: ADJCFWJHVMCSRP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.51, ALogP 2.49, HBA 8, HBD 0, PSA 91.49, QED 0.6
Compound (SMILES): Cc1cccc(NCc2cc(Cl)cc(Cl)c2O)n1
InChIKey: VRNISOXPCNGGKQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.16, ALogP 4.01, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): CC1CN(C(=O)N2c3ccccc3Sc3ccccc32)CC(C)O1
InChIKey: OYAYKHLEMQYGQU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.45, ALogP 4.52, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CCC(CC)C(=O)Nc1ccccc1NC(C)=O
InChIKey: LQLRBKPMLSMSGC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.33, ALogP 3.02, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): c1coc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1
InChIKey: RHWPSYCVYIBJBI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.33, ALogP 3.5, HBA 6, HBD 1, PSA 80.74, QED 0.58
Compound (SMILES): Clc1ccc(CN=C(Nc2ccccc2)NC2CCCCC2)cc1
InChIKey: JCTOPHRZYRAFTP-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 341.89, ALogP 5.23, HBA 1, HBD 2, PSA 36.42, QED 0.59
Compound (SMILES): O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: SHKGKNGRJZIUPZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 1.74, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)c2cc3c(s2)-c2ccccc2OC3)C1
InChIKey: QXMIBDJBYORMSG-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 384.55, ALogP 4.41, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NC1CCCC1
InChIKey: HJLVADIYJRSVIR-JQIJEIRASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.48, ALogP 4.53, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N(c2ccccc2)C2CC(C)N(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: XTAUCMMEZFQXMG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.54, ALogP 6.42, HBA 3, HBD 0, PSA 53.76, QED 0.36
Compound (SMILES): Cl.Nc1cnn(Cc2ccc(F)cc2)c1
InChIKey: MKGUQJOVIHUSIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 191.21, ALogP 1.65, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccccc3)cc12
InChIKey: VAEMKDFGUIRYDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.41, ALogP 3.27, HBA 6, HBD 0, PSA 93.89, QED 0.64
Compound (SMILES): CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccc(Cl)cc3)c3ccccc3[n+]2[O-])c1
InChIKey: RXCBAJHUARUXLY-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 466.92, ALogP 4.38, HBA 6, HBD 0, PSA 76.63, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)CCC2COc3ccccc3O2)no1
InChIKey: GSZSCGSWMFGBPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.3, ALogP 2.54, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): CCn1c(=N)n(CC(=O)c2cccc(OC)c2)c2ccccc21
InChIKey: FPPMKJRFOVMLPS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.37, ALogP 2.83, HBA 5, HBD 1, PSA 60.01, QED 0.74
Compound (SMILES): CCOC(=O)NC(=O)CSc1nc(-c2ccc(C)c(C)c2)cn1-c1ccccc1
InChIKey: CCCUZMSQNUWEGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.51, ALogP 4.52, HBA 6, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCCN2CCCC2)cc1
InChIKey: OODMTNCFZQPBGB-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 281.4, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc2ccc(O)cc2c1
InChIKey: QLYROIVNQAXKHL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 278.31, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: GNKCLJPDVPKGFT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.5, ALogP 1.27, HBA 6, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2ccc(Cl)cc2)cs1
InChIKey: KTAHAIAPBLGIOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.75, ALogP 2.18, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): COc1ccc(NC(S)=NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: VRNMCPJOZPEVJD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.46, ALogP 4.39, HBA 3, HBD 2, PSA 38.55, QED 0.42
Compound (SMILES): COc1ccc(CCNc2ncccc2C#N)cc1OC
InChIKey: SQJOFDOREZPAQN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.33, ALogP 2.63, HBA 5, HBD 1, PSA 67.17, QED 0.88
Compound (SMILES): Sc1nnc(Cc2sc(-c3ccccc3)nc2-c2ccccc2)o1
InChIKey: HAYFWPDMMKMCKK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 33463.9 nM (pChEMBL 4.46999979019165)
Descriptors: MW 351.46, ALogP 4.74, HBA 6, HBD 1, PSA 51.81, QED 0.54
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1
InChIKey: VMCGVPZYPZIWED-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 537.66, ALogP 4.84, HBA 7, HBD 0, PSA 90.71, QED 0.3
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4cccc(C)c4)o3)c2)cc1OC
InChIKey: NZNDHONHDGUXHY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.48, ALogP 4.91, HBA 6, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): CCN(CC)C(=S)SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QDQFZAUPRRARDY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.56, ALogP 3.43, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: SBSHGMSNJGRQMO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.53, ALogP 3.58, HBA 6, HBD 2, PSA 84.34, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1cc(F)ccc1F
InChIKey: XWILXOSSWSVUBJ-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 367.4, ALogP 3.26, HBA 5, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1
InChIKey: VQQGQOFJSQIRDD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.47, ALogP 2.25, HBA 7, HBD 1, PSA 80.34, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(CNC(=O)c3ccccc3F)cc2c1
InChIKey: GJGAPMZGCZTHMU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.32, ALogP 3.55, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)c1
InChIKey: TZFJQWHEVUAOES-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 392.41, ALogP 4.46, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): Nc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1
InChIKey: LTPKGLBZIVLTAJ-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 382.91 nM (pChEMBL 6.420000076293945)
Descriptors: MW 270.31, ALogP 3.24, HBA 4, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): C=CCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: PXHHYTJPZZGXLL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.45, ALogP 2.41, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): Cc1cc2c(cc1C)NC(=O)CC(C(F)(F)C(F)(F)C(F)(F)F)=N2
InChIKey: STKRDLVYJCQWDA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.24, ALogP 4.55, HBA 2, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): Oc1c(Br)cc(C2NC(c3ccccc3Cl)=NO2)cc1Br
InChIKey: RUZNNFFRWPDTFQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 432.5, ALogP 4.55, HBA 4, HBD 2, PSA 53.85, QED 0.73
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: IMURLUBIDTVTPB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.31, ALogP 2.72, HBA 7, HBD 0, PSA 136.02, QED 0.34
Compound (SMILES): Cc1ccc(C(c2nnnn2CCc2ccccc2)N2CCC(C)CC2)cc1.Cl
InChIKey: PFLYGVUZSNXEFV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.52, ALogP 4.05, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(OC)cc2)[n+]2cc(C)ccc12
InChIKey: ZIEAUCSIWQFRON-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.53, ALogP 4.09, HBA 5, HBD 1, PSA 56.59, QED 0.37
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCC(C(N)=O)CC1
InChIKey: GIAVKNUIFAOEHQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.29, ALogP 1.51, HBA 6, HBD 1, PSA 109.29, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCC(C)CC3)c(C)o2)cc1
InChIKey: YWBQCZLPBJHBLK-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 388.53, ALogP 3.9, HBA 4, HBD 1, PSA 78.19, QED 0.76
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(Cl)nc2)s1
InChIKey: PGVVGQBFBRSXFA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 253.71, ALogP 2.75, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): O=C(CCSc1nc2ccccc2o1)N1CCOCC1
InChIKey: BXNQOVGSSKZNEQ-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 292.36, ALogP 2.17, HBA 5, HBD 0, PSA 55.57, QED 0.81
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1N
InChIKey: LAHHBAVOMCLJRP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.79, ALogP 2.74, HBA 4, HBD 1, PSA 72.63, QED 0.67
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccncc2)CC1)c1ccncc1
InChIKey: LTQDTBGPGGKFAD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.4, ALogP 0.16, HBA 8, HBD 0, PSA 119, QED 0.62
Compound (SMILES): Cn1c(SCc2ccccc2F)nnc1-c1ccccn1
InChIKey: NEPHUDIZQDBCFH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.36, ALogP 3.31, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): COCCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: NWPOZZCCVUJLRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.5, ALogP 3.99, HBA 7, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1-c1cccc(O)c1
InChIKey: KBXTXHODLWEVEK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.34, ALogP 3.76, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): COC(=O)C1=NN(c2ccc(Cl)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12
InChIKey: QAVKCTBJJVXIIA-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 413.82, ALogP 2.26, HBA 7, HBD 0, PSA 88.51, QED 0.56
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: KVAMKHNDBJGBRB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.49, ALogP 5.19, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(C)cc2)c(OCC)cc1N=C(S)NCCCN1CCOCC1
InChIKey: HAQGYKSEKAHDRK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.67, ALogP 4.27, HBA 6, HBD 3, PSA 84.42, QED 0.18
Compound (SMILES): O=S(=O)([O-])CCC[N+]1(CC#Cc2ccccc2)CCCCC1
InChIKey: QRFKUHBGFDJVKE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.44, ALogP 1.97, HBA 3, HBD 0, PSA 57.2, QED 0.47
Compound (SMILES): CC(NC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1)c1ccc2c(c1)OCCO2
InChIKey: WUDTWWRWJAOHNV-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 461.92, ALogP 4.17, HBA 6, HBD 1, PSA 94.84, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: JBOCAMOEPBWTLB-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 367.45, ALogP 3.26, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): Cc1noc2ncnc(Sc3ccc(Br)cc3)c12
InChIKey: ARAJFNNRUIILLN-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 322.19, ALogP 3.84, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2)cc1
InChIKey: QQPQCAVPXKASKQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.43, ALogP 2.68, HBA 7, HBD 2, PSA 93.45, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2cccs2)cc(OC)c1
InChIKey: BIDIAQAIXYPRDY-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 263.32, ALogP 3.02, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CON(C)c1nc(Oc2ccc(O)nn2)nc(N(C)C)n1
InChIKey: BEWORRMEYOOQIN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.29, ALogP 0.22, HBA 10, HBD 1, PSA 109.62, QED 0.77
Compound (SMILES): COc1ccc(OCCSc2n[nH]c(N)n2)cc1
InChIKey: JTWZFFCUAWGQAU-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 266.33, ALogP 1.57, HBA 6, HBD 2, PSA 86.05, QED 0.61
Compound (SMILES): C/C=C/c1ccc(OCCn2cncn2)c(OC)c1
InChIKey: XOYVAMKGLQEHKA-ONEGZZNKSA-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 259.31, ALogP 2.4, HBA 5, HBD 0, PSA 49.17, QED 0.8
Compound (SMILES): CC(=O)NNC(=O)c1csc(-c2csc(C)n2)n1
InChIKey: GDRVJWIRMILIPY-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 282.35, ALogP 1.36, HBA 6, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): COc1cc(C)c(CNc2cccc(C)c2)cc1C
InChIKey: LULHVGICRDFCII-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 255.36, ALogP 4.23, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: ZAJPYVAUTABYRM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.59, ALogP 2.7, HBA 7, HBD 1, PSA 109.85, QED 0.61
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccncc2)c(C)cc1Br
InChIKey: OIELQPQJJUTQRQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.26, ALogP 2.94, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCSc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1
InChIKey: CKXIFAGCSXPJGS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.86, ALogP 4.51, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): O=C(Nc1nnc(-c2cccnc2)o1)c1ccccc1Cl
InChIKey: UBHOBUAJLNUTIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.71, ALogP 3.04, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])c(OC)c1
InChIKey: YNAXYFYEHPXECK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.46, ALogP 3.12, HBA 7, HBD 1, PSA 90.7, QED 0.41
Compound (SMILES): CC(C)Nc1oc(Cc2cccc3ccccc23)nc1C#N
InChIKey: KSKUJDSOSQDGJR-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 291.35, ALogP 4.11, HBA 4, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): Brc1c(CSc2nncc3ccccc23)nc2ccccn12
InChIKey: ISYFAJIQYMVNDD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.26, ALogP 4.33, HBA 5, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): C=CCNC(=S)NNC(=O)CSc1nc2ccccc2s1
InChIKey: QFIPMRPDTSNUAU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.48, ALogP 2.07, HBA 5, HBD 3, PSA 66.05, QED 0.34