lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C(C(C)C)C(C#N)=C(N)O3)cc1
InChIKey: MMNGIZQBYVHSDD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.45, ALogP 3.84, HBA 5, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1cccc2ccccc12
InChIKey: FBMRYHCMQDVSNA-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 454.55, ALogP 2.91, HBA 8, HBD 2, PSA 102.14, QED 0.4
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: LRICZWXELWCMFO-RBTNQOKQSA-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 513.55, ALogP 4.03, HBA 7, HBD 3, PSA 114.93, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)c1
InChIKey: AKYNFYGEESIORZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 389.25, ALogP 3.45, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: QYNHYAPAFPCACO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.47, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): COC(=O)c1c(N=C(S)Nc2ccccc2Cl)sc(C)c1C
InChIKey: CVALFFXBOVMQAE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.88, ALogP 4.83, HBA 4, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): c1coc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: ULYJQHBTOHTGKS-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.27, ALogP 3.97, HBA 3, HBD 2, PSA 37.2, QED 0.67
Compound (SMILES): COc1ccc(N2C(C)=CS/C2=C(/C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1
InChIKey: CWYHZUQCOIOECE-GYHWCHFESA-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 472.57, ALogP 4.42, HBA 9, HBD 0, PSA 79.44, QED 0.51
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(F)cccc2Cl)n1
InChIKey: SUEWOMDHUSXHMK-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 419.86, ALogP 4.54, HBA 5, HBD 0, PSA 73.33, QED 0.58
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2)c1C
InChIKey: NPNXZDWPLRDITN-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 332.38, ALogP 3.05, HBA 5, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZGSRADNVNCTCOP-FSSLXQGDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.58, ALogP 3.94, HBA 6, HBD 1, PSA 82.06, QED 0.52
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2CCN(C3=NS(=O)(=O)C(c4ccc(C)c(C)c4)=C3C)CC2)CC1
InChIKey: FDBXGJUEVINYAJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 501.65, ALogP 3.29, HBA 6, HBD 0, PSA 96.35, QED 0.59
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIKey: DNSFRHGWFXEYEX-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 362.43, ALogP -0.03, HBA 6, HBD 2, PSA 118.64, QED 0.63
Compound (SMILES): COC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)[nH]n1
InChIKey: DVHMONYJXWOCEJ-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 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.33, ALogP 2.67, HBA 5, HBD 1, PSA 72.8, QED 0.75
Compound (SMILES): COC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2
InChIKey: YQSPUFXMVDAIMM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.36, ALogP 2.68, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): O=P(CO)(Cc1ccccc1)Cc1ccccc1
InChIKey: OVIFTKWPIZLZSG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.27, ALogP 3.7, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: AXWBBEXKWRKAJS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 520.55, ALogP 3.43, HBA 9, HBD 1, PSA 126.28, QED 0.26
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: JPHIBABDESXKFX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.49, ALogP 3.38, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cc1ccc(C)n1CCN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: AIPMYKZIXJGOCN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.46, ALogP 2.39, HBA 4, HBD 0, PSA 45.55, QED 0.8
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Oc1ccc2ccccc2c1
InChIKey: MQXKSHFGLDKJCV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.25, ALogP 2.67, HBA 6, HBD 0, PSA 83.08, QED 0.54
Compound (SMILES): CCOC(=O)c1c(N)n(-c2cccc(C)c2C)c2nc3ccccc3nc12
InChIKey: ZEJUQIGKQALHRU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 360.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccc(OC)cc2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: OURQPBZRAWHPSN-YZSQISJMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.54, ALogP 4.31, HBA 4, HBD 3, PSA 92.45, QED 0.32
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCc3ccccc32)c2ccccc12)c1ccc(Br)cc1
InChIKey: XQTFGHNPRBTIRM-SDNWHVSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 501.42, ALogP 5.72, HBA 4, HBD 1, PSA 45.47, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CC=CCC1
InChIKey: JIEFLMYTOPJVES-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.7, ALogP 3.13, HBA 1, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COc1ccc([S+]([O-])Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1
InChIKey: UOUOCIWLGFFEKS-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 452.58, ALogP 4.18, HBA 5, HBD 0, PSA 68.98, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIKey: AGDIHAUCBSEHNA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.79, ALogP 2.74, HBA 4, HBD 1, PSA 72.63, QED 0.67
Compound (SMILES): COc1cc(CN2CCCC(CCC(=O)NCc3ccc(C)o3)C2)cc2c1OCO2
InChIKey: URGBWOONWGBUDF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.5, ALogP 3.63, HBA 6, HBD 1, PSA 73.17, QED 0.71
Compound (SMILES): OC(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: GWEAYNAKNNEYOS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 375.31, ALogP 3.3, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(OC)cc3)C2)cc1
InChIKey: QEDYFXWEZZCDMU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 382.42, ALogP 3.25, HBA 5, HBD 1, PSA 88.43, QED 0.79
Compound (SMILES): CCC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1
InChIKey: AFXOCKAAWCCLLF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.51, ALogP 4.41, HBA 5, HBD 1, PSA 47.02, QED 0.69
Compound (SMILES): O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1cccc(Cl)c1
InChIKey: KYONJIWWABRGQD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 426.26, ALogP 5.72, HBA 4, HBD 2, PSA 79.54, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3-c3ccccc3)no2)cc1OC
InChIKey: DCLNIGAUAAZCLJ-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 404.43, ALogP 4.11, HBA 7, HBD 1, PSA 91.41, QED 0.52
Compound (SMILES): Cc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c2cccnc12
InChIKey: CGVHMLFWRUSFFL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.36, ALogP 4.41, HBA 5, HBD 0, PSA 93.41, QED 0.29
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2C1c1cccc(OC(=O)N2CCOCC2)c1
InChIKey: FGIQFXXKBBVSKW-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 443.46, ALogP 3.13, HBA 7, HBD 2, PSA 126.49, QED 0.64
Compound (SMILES): Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1C1CCCCC1
InChIKey: SUORYCCFQYOBTM-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.53, ALogP 3.14, HBA 6, HBD 2, PSA 85.83, QED 0.44
Compound (SMILES): O=C1N=C(NS(=O)(=O)Cc2ccccc2)S/C1=C/c1cccc([N+](=O)[O-])c1
InChIKey: OURCWSADJFGDHE-XNTDXEJSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.44, ALogP 2.68, HBA 6, HBD 1, PSA 118.74, QED 0.47
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCc3cccc(Cl)c3)C2)cc1
InChIKey: DDZBLWKKMHLWGA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.9, ALogP 4.38, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)N2CCOCC2)cc1
InChIKey: GNHRLTZTZZPKML-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 509.63, ALogP 3.61, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc[nH]1
InChIKey: NQBLUSDNVGJHJX-GQCTYLIASA-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 266.13, ALogP 4.22, HBA 1, HBD 1, PSA 32.86, QED 0.65
Compound (SMILES): CCCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: BWBDYRRYPYVMET-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.9, ALogP 2.2, HBA 5, HBD 1, PSA 92.78, QED 0.53
Compound (SMILES): COCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)C(=O)N(c2ccccc2)C1=O
InChIKey: FDYDEAXDDGZIFF-JXAWBTAJSA-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 440.45, ALogP 2.74, HBA 7, HBD 0, PSA 94.61, QED 0.46
Compound (SMILES): Fc1ccc(Br)cc1C1C=C(c2cccnc2)Nc2ncnn21
InChIKey: ZBLADYJVXNQLAS-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 372.2, ALogP 3.63, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CCC1
InChIKey: MOVUOXFQSPBHDZ-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 414.53, ALogP 3.96, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)cc(C(=O)Nc1ccccc1C)n2C
InChIKey: BGLXTDKUYJUPCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 4.05, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: LYYXQQUFDZPJIT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.56, ALogP 3.27, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CCc3c[nH]c4ccccc34)OC(=O)N2C1=O
InChIKey: UQPIFDLKVBAHGL-ZUWVAIBPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 546.58, ALogP 2.75, HBA 8, HBD 1, PSA 138.44, QED 0.43
Compound (SMILES): CCC1Oc2ccccc2N(CC(=O)NCCC2=CCCCC2)C1=O
InChIKey: XFDZNMWOGULFMW-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 342.44, ALogP 3.2, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1nc2cc(-c3ccc(F)cc3)nn2c(N2CCOCC2)c1C
InChIKey: ORAHZTVYFDCVGN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.38, ALogP 2.99, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): COC(=O)COC(=O)CC(CC(N)=O)c1ccccc1
InChIKey: FEDMOWXXISZDCB-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 279.29, ALogP 0.75, HBA 5, HBD 1, PSA 95.69, QED 0.74
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1N1C(=O)c2ccccc2C1=O
InChIKey: PVSKUNUIDYYHNX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.29, ALogP 2.61, HBA 5, HBD 1, PSA 87.82, QED 0.7
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(Br)s1
InChIKey: LKWFXGHZCLYSJJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.18, ALogP 2.84, HBA 3, HBD 1, PSA 41.99, QED 0.95
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIKey: LNFUKDKMYZJEIT-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 370.39, ALogP 4.19, HBA 5, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIKey: XOZKSECOSPTLBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 331.34, ALogP 2.16, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1cc(OC)ccc1OC
InChIKey: PLZSBDOQHVACKD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.55, ALogP 4.39, HBA 6, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1S(=O)(=O)N1CCOCC1
InChIKey: YYATVDYAOOAVRM-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 438.53, ALogP 1.55, HBA 7, HBD 1, PSA 102.01, QED 0.66
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(OC(C)C)cc2)no1
InChIKey: CMEQQSUMIQJFNF-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 458.47, ALogP 5.3, HBA 7, HBD 1, PSA 106.01, QED 0.39
Compound (SMILES): O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: CGAYGZXPNIVFBY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.56, ALogP 1.56, HBA 8, HBD 1, PSA 112.29, QED 0.72
Compound (SMILES): COCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C
InChIKey: UBBMOSCKSKNBLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.45, ALogP 1.7, HBA 6, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): C=C1CCN([C@H](C(=O)Nc2ccc(OC)cc2)C(C)C)S(=O)(=O)c2ccccc21
InChIKey: FCUWLOXKPVSHET-NRFANRHFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.53, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)NCCO)cc2)nc2sc(C)c(C)c2c1=O
InChIKey: TXXCZCPMQLKDCW-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 429.57, ALogP 3.28, HBA 7, HBD 2, PSA 84.22, QED 0.33
Compound (SMILES): Cc1ccccc1OCC(=O)NC(=S)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIKey: QRBJRPCMUPVBEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.6, ALogP 1.97, HBA 6, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): Cc1ccc(CC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: WBZPPDQAVAACQN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.4, ALogP 3.51, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): COC(=O)CN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21
InChIKey: PKQKLBABPIKCSV-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.37, ALogP 2.23, HBA 4, HBD 2, PSA 82.63, QED 0.71
Compound (SMILES): Cc1ccc(C)c(Cn2cnc3c(nnn3-c3ccc(F)cc3)c2=O)c1
InChIKey: NTECUVJCPIVLNR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.78, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: PKGDZJLEAGHUTM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.51, ALogP 3.73, HBA 5, HBD 0, PSA 66.65, QED 0.64
Compound (SMILES): Cc1cc(Nc2ccc(Br)cc2F)n2nc(C)nc2n1
InChIKey: UCFWAUVWTIYWGQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.17, ALogP 3.39, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: LTLVOJXXQDFIPW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.37, ALogP 2.35, HBA 2, HBD 3, PSA 70.91, QED 0.68
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1F
InChIKey: UTDVXMWARCWFFW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.15, ALogP 1.37, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CCc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1
InChIKey: TUPMAIISTLIQNN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.62, ALogP 2.02, HBA 6, HBD 1, PSA 96.02, QED 0.64
Compound (SMILES): CCCOc1cccc(C(=O)N(Cc2sccc2C)C2CCS(=O)(=O)C2)c1
InChIKey: CXBRFCZOHPFLKV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.56, ALogP 3.67, HBA 5, HBD 0, PSA 63.68, QED 0.7
Compound (SMILES): Cc1ccccc1CNc1nnnn1C
InChIKey: CHQPGTNAKZDALZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 203.25, ALogP 1.13, HBA 5, HBD 1, PSA 55.63, QED 0.81
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccco3)nc2N2CCCCC2)cc1
InChIKey: KWHDWTHKORZLON-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.81, ALogP 4.44, HBA 5, HBD 0, PSA 55.05, QED 0.71
Compound (SMILES): CC1CCC(C(C)C)C(OP(N)(=O)c2ccccc2)C1
InChIKey: JEIUEGUEQPISEY-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 295.36, ALogP 3.94, HBA 2, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)CCC(=O)N(C)C1CCCCC1)OCC(=O)N2
InChIKey: LDTBDMDHGNCYDN-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 394.49, ALogP 2.28, HBA 5, HBD 1, PSA 92.78, QED 0.83
Compound (SMILES): COc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1
InChIKey: YZMLAJBOSVHFEW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.88, ALogP 5.62, HBA 4, HBD 1, PSA 62.12, QED 0.61
Compound (SMILES): NC(=O)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: GKTXXZDUQGWMRH-PKOBYXMFSA-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 339.39, ALogP 2.59, HBA 4, HBD 2, PSA 81.78, QED 0.85
Compound (SMILES): O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1cccc(Br)c1
InChIKey: DFFFLZKFJSSEMR-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 363.17, ALogP 1.03, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)/C=C\c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
InChIKey: LBVZWEWTNUDWNS-XFFZJAGNSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.49, ALogP 3.61, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCOCC2)c2ccc(Cl)cc21
InChIKey: ASNLQSVUCAHFPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.84, ALogP 2.14, HBA 5, HBD 0, PSA 51.54, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIKey: IOZPPSKNFNPUHR-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.43, ALogP 3.06, HBA 8, HBD 1, PSA 91.41, QED 0.65
Compound (SMILES): CCC(=O)OCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIKey: WATSLEALHJWBAC-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 323.35, ALogP 2.47, HBA 5, HBD 0, PSA 65.37, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: CYJTVYOFIOTBFR-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 241.25, ALogP 2.67, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: LRGJZLXBYLOJNX-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 429.5, ALogP 2.14, HBA 9, HBD 1, PSA 100.39, QED 0.49
Compound (SMILES): CCc1cc2c(=O)c(-c3cscn3)coc2cc1OC
InChIKey: DVRVANJIWROXPQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.34, ALogP 3.49, HBA 5, HBD 0, PSA 52.33, QED 0.74
Compound (SMILES): CCCn1c(NCc2cccc(OC)c2OC)nc2ccccc21
InChIKey: VWXJJHHWVHTADZ-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 325.41, ALogP 4.08, HBA 5, HBD 1, PSA 48.31, QED 0.71
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1
InChIKey: BVTLOWWZKVIBGC-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 359.81, ALogP 3.81, HBA 6, HBD 0, PSA 68.46, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2C=O)cc1
InChIKey: PJWGCWHPWZXGCC-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 236.27, ALogP 3.12, HBA 3, HBD 0, PSA 34.37, QED 0.64
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1C(CC(C)C)NC(=O)c1cccs1
InChIKey: DURPVPUQLOUAGC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 533.52, ALogP 5.78, HBA 7, HBD 1, PSA 76.88, QED 0.19
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)NC3(C)CCS(=O)(=O)C3)CC2=O)cc1
InChIKey: NSOGRHRWMLBUBQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 471.6, ALogP 0.76, HBA 6, HBD 1, PSA 120.93, QED 0.63
Compound (SMILES): CC(=O)CCc1oc2ccccc2c1-c1ccccc1
InChIKey: FKLJGRSLWDZFSS-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 264.32, ALogP 4.62, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCCCC1
InChIKey: LNBWMZSSEJQSNM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.17, ALogP 3.47, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccc(F)cc1
InChIKey: VJRZSPJHZLGUSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.29, ALogP 6.8, HBA 3, HBD 1, PSA 55.13, QED 0.32
Compound (SMILES): Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIKey: GGFJMFIIXOIORI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.45, ALogP 1.17, HBA 5, HBD 2, PSA 106.34, QED 0.62