lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cccnc1)c1cnc2cc3c(cc2c1O)OCCO3
InChIKey: BMCGIWXTTHMTSP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.34, ALogP 2.04, HBA 6, HBD 2, PSA 93.57, QED 0.76
Compound (SMILES): Cc1cc(-n2cnnn2)ccc1C(C)C
InChIKey: YVCOYQKNYQSLND-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 202.26, ALogP 2.09, HBA 4, HBD 0, PSA 43.6, QED 0.75
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)n1
InChIKey: VEMRIPCBNWHXBO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 545.72, ALogP 5.82, HBA 10, HBD 1, PSA 98.48, QED 0.18
Compound (SMILES): Cc1cc(C)n2cc(CSc3nnnn3C)nc2n1
InChIKey: MLKGSXOHHNRKKK-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 275.34, ALogP 1.16, HBA 8, HBD 0, PSA 73.79, QED 0.67
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: ZNDVEIWGKQREOM-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 424.46, ALogP 4.05, HBA 5, HBD 0, PSA 34.17, QED 0.67
Compound (SMILES): CC#CC[N+](C)(C)CC(=O)c1ccccc1.[Br-]
InChIKey: HGDWXKDAPNMFLA-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 216.3, ALogP 1.97, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: LEPTWGIHWYROEY-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.47, ALogP 3.4, HBA 6, HBD 1, PSA 94.17, QED 0.58
Compound (SMILES): C#CCSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIKey: GNKYIDPPIHIAHS-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 295.29, ALogP 3.28, HBA 4, HBD 0, PSA 38.67, QED 0.49
Compound (SMILES): COc1ccc(C(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: GGXXLWMHRPNGQU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.5, ALogP 2.38, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): c1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: PQYHSKFDBZABDY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.56, ALogP 3.16, HBA 7, HBD 0, PSA 62.97, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIKey: ROHVRWIPJVFLKL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.47, ALogP 4.06, HBA 6, HBD 1, PSA 88.83, QED 0.47
Compound (SMILES): Cc1cc(Nc2c(C#N)c(N)nn2C)ccc1F
InChIKey: GNYBZJNZPUVOJU-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 245.26, ALogP 2.07, HBA 5, HBD 2, PSA 79.66, QED 0.85
Compound (SMILES): COc1ccccc1Oc1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
InChIKey: QXDHBTYIYLAPSO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.47, ALogP 3.36, HBA 7, HBD 1, PSA 75.38, QED 0.69
Compound (SMILES): CC(C)CC1NC(=S)N(Cc2ccccc2)C1=O
InChIKey: ACNUVFLDRJIJPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.38, ALogP 2.32, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1CN(CCOc2ccc(Cl)cc2Cl)CC(C)O1.O=C(O)C(=O)O
InChIKey: ZSHCIAATCSMDLR-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 304.22, ALogP 3.48, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): N=C1/C(=C/c2cccn2CCOc2ccccc2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: OGOAAPDKPBVTNR-BRDBGPSPSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 16894 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.53, ALogP 4.87, HBA 5, HBD 1, PSA 70.68, QED 0.56
Compound (SMILES): CCc1cccc(CC)c1N(COC)C(=O)Cn1nnc2ccccc21
InChIKey: QSLFSSDBXDHYLA-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 40505 nM (pChEMBL 4.389999866485596)
Descriptors: MW 352.44, ALogP 3.19, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)n2nc(N)cc2-c2ccc(Cl)cc2)c1
InChIKey: XHHXTCSRECRYGN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.79, ALogP 3.87, HBA 5, HBD 2, PSA 82.17, QED 0.76
Compound (SMILES): COc1ccc(C2CC(c3ccccc3OC(=O)/C=C/c3ccccc3)=NN2C(C)=O)cc1
InChIKey: YLIRMQHTZDSFLG-SFQUDFHCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.5, ALogP 5.01, HBA 5, HBD 0, PSA 68.2, QED 0.31
Compound (SMILES): Cc1c(NC(=O)CCCCCN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: AJMKUSYEQFTOGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.55, ALogP 2.79, HBA 6, HBD 1, PSA 93.41, QED 0.37
Compound (SMILES): CN1CC(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C1
InChIKey: DQDLEPZVHJFUCX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.83, ALogP 3.93, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCCC1
InChIKey: YYOHHSLXMDWRGO-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 263.3, ALogP 3, HBA 3, HBD 1, PSA 75.48, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cn1
InChIKey: BHRDCLCQKRWPDI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.78, ALogP 2.61, HBA 5, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Cc1nc2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2s1
InChIKey: KUGHGLVQTJOUSW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.36, ALogP 3.53, HBA 6, HBD 1, PSA 94.36, QED 0.56
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)c1
InChIKey: RNRILTCDKAMZEO-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 362.64, ALogP 3, HBA 4, HBD 1, PSA 71.95, QED 0.85
Compound (SMILES): CCCCS(=O)(=O)/C=C/[C@H]1[C@H](S(=O)(=O)CCCC)[C@H]2C=C[C@@H]1C2
InChIKey: JXCBAZUXWWKMNG-YUNSMIQESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.54, ALogP 3.12, HBA 4, HBD 0, PSA 68.28, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CCCCCCCCCCC2COCCO2)c(C)c1
InChIKey: KUOXYSGPAGICEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.55, ALogP 5.56, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCOCC1
InChIKey: FIOWPYNKYKJRQV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.76, ALogP 2.94, HBA 5, HBD 0, PSA 72.68, QED 0.63
Compound (SMILES): Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: VCLRZYQDAWUXRY-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 413.96, ALogP 5.7, HBA 6, HBD 0, PSA 47.26, QED 0.24
Compound (SMILES): CCCc1ccccc1OCCNC(C)=O
InChIKey: XUNHNEZVPXNXLS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.3, ALogP 2.15, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1ccc(OC(C)C(=O)Nc2cccc(OC)c2)cc1
InChIKey: XEJPNRHIFLMFLY-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.34, ALogP 3.11, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): CC(C)N=C(S)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: PQBSCROEISMHIA-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 295.45, ALogP 2.52, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCCN1CCC(Cc2ccccc2)CC1
InChIKey: XUSKSADZEHKFPQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.53, ALogP 2.55, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3ccc(OC)cc3)ccc21
InChIKey: BAFNAYXCNCDDCQ-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 468.67, ALogP 4.22, HBA 5, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC
InChIKey: KOMUYFKQKJWDLW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.38, ALogP 2.11, HBA 8, HBD 1, PSA 83.32, QED 0.76
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2C2CCCC2)cc1
InChIKey: ZTYTWLIPBTUJIQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.49, ALogP 3.68, HBA 3, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCN1CCN(CC(=O)Nc2nc3ccc(OC)cc3s2)CC1.O=C(O)C(=O)O
InChIKey: QPFMXCSJFPFFCM-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 334.45, ALogP 1.88, HBA 6, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1OC
InChIKey: FRTOLUOCJXCOTB-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.51, ALogP 2.16, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COc1cc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc(OC)c1OC
InChIKey: XLUPUMSSTNDXAY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.5, ALogP 2.4, HBA 11, HBD 1, PSA 131.45, QED 0.47
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCC1
InChIKey: ZPZLCJRNVCYCIB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.45, ALogP 3.24, HBA 6, HBD 0, PSA 61.19, QED 0.46
Compound (SMILES): CCC(CC)c1nnc(NC(=O)C2CCCO2)s1
InChIKey: INUDSSMWLDNBHB-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 269.37, ALogP 2.56, HBA 5, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: GFAUQDNFBMSGJA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.29, ALogP 2.4, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)C2CCCCN2N)cc1OCC(C)C.O=C(O)C(=O)O
InChIKey: KBTCVRIRUNFAFO-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 321.42, ALogP 2.4, HBA 5, HBD 2, PSA 76.82, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cccs3)ccc(O)c12
InChIKey: NQGZEVQLRBBXIW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.89, ALogP 4.68, HBA 6, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)OCc1ccccc1.[Br-]
InChIKey: OXFKUPRYQCCQMH-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 333.41, ALogP 3.13, HBA 3, HBD 0, PSA 35.11, QED 0.53
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(F)cc1
InChIKey: SVMWBVWTVZVKIL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.61, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): N=C(NOC(=O)Nc1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: BQTDXCPMBRQCAA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.71, ALogP 3.83, HBA 4, HBD 3, PSA 87.1, QED 0.43
Compound (SMILES): Cc1n[nH]c(CCN2C(=O)c3ccccc3C2=O)n1
InChIKey: WLTXHOWNSDGBKX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.26, ALogP 0.95, HBA 4, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)CCn2c3ccccc3c3ccccc32)cc1
InChIKey: CNFDIJKVCXAUCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.54, ALogP 3.3, HBA 5, HBD 1, PSA 81.44, QED 0.24
Compound (SMILES): O=C(O)CC1CCC(=C(Cl)Cl)C1
InChIKey: NGHNFRFGKLOIMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 209.07, ALogP 2.95, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC1=Nc2cc(C(=O)O)ccc2Sc2c(C)ccc(C)c21
InChIKey: CXYTZOGRAMKMAV-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 297.38, ALogP 4.61, HBA 3, HBD 1, PSA 49.66, QED 0.84
Compound (SMILES): CCCCSc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: MNDGCFNYBMMFGK-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 403.57, ALogP 5.64, HBA 7, HBD 1, PSA 60.18, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(C(=O)c3ccc(C(F)(F)F)cc3)o2)c1
InChIKey: FQKRRXINHFEYHB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.44, ALogP 4.02, HBA 6, HBD 0, PSA 93.37, QED 0.5
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3F)CC2)c(F)c1
InChIKey: MVSYZTYWSAHUNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.41, ALogP 3.29, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCC(OC)OC)c(O)c3c2)cc1
InChIKey: AOVMBIKYJVVRNT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 489.55, ALogP 2.51, HBA 8, HBD 2, PSA 127.29, QED 0.42
Compound (SMILES): CCN1CCN(CC(=O)c2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)CC1
InChIKey: UAAALTLFXDOSFC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.54, ALogP 3.83, HBA 5, HBD 0, PSA 37.71, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIKey: DFANFWKLYMUGOU-FQEVSTJZSA-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 506.56, ALogP 3.52, HBA 7, HBD 3, PSA 139.48, QED 0.38
Compound (SMILES): COCC(=O)N1CCC(Oc2ccc(C(=O)NC(C)c3nccs3)cc2)CC1
InChIKey: MFDYCJVXCCYLSV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.5, ALogP 2.65, HBA 6, HBD 1, PSA 80.76, QED 0.77
Compound (SMILES): COc1cccc(NS(=O)(=O)c2nc3nc(C)cc(C)n3n2)c1
InChIKey: NFALFDSCPMJBQY-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 333.37, ALogP 1.55, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): COc1ccc(OC)c(NC(=O)N2CCCC(C(=O)c3ccccc3OC)C2)c1
InChIKey: LXBKYMQVUGHELZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.46, ALogP 3.84, HBA 5, HBD 1, PSA 77.1, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2[nH]c(CSc3nnnn3-c3ccc(O)cc3)nc2c1
InChIKey: PERRRBNXWVYWPS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.56, ALogP 2.57, HBA 9, HBD 2, PSA 129.89, QED 0.38
Compound (SMILES): COc1ccc(-c2c(C#N)c(SCC(=O)c3cc4ccccc4oc3=O)nc(C)c2C(=O)Nc2ccccc2)cc1
InChIKey: VEOGDQJOIUKJCE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 561.62, ALogP 6.27, HBA 8, HBD 1, PSA 122.29, QED 0.13
Compound (SMILES): COc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc(OC)c1
InChIKey: XBBKJQVUCFFHDF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.89, ALogP 5.12, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C(C)C)cc2)c2c(n(C)c(=O)n(C)c2=O)N1
InChIKey: MUOCPRGZYZAMKS-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 458.56, ALogP 3.99, HBA 6, HBD 2, PSA 85.13, QED 0.62
Compound (SMILES): CC1(c2ccc3noc(-c4ccc(Cl)cc4)c3c2)OCCO1
InChIKey: DJGGVIODFWWDEC-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 315.76, ALogP 4.37, HBA 4, HBD 0, PSA 44.49, QED 0.7
Compound (SMILES): c1ccc(-c2nnc(-c3ccco3)n2-c2ccccc2)cc1
InChIKey: YYGYJXQVLZFYKG-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 287.32, ALogP 4.19, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): CCN(CC)CCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O.Cl
InChIKey: LXULXLZHMCTXGK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.56, ALogP 1.98, HBA 6, HBD 1, PSA 60.82, QED 0.69
Compound (SMILES): CN(Cc1c(F)cccc1Cl)C(=O)c1cnc2ccccc2n1
InChIKey: LIXWJWSXUJDLRB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.76, ALogP 3.69, HBA 3, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cc3c4ccccc4n(C)c3s2)cc1
InChIKey: BMGPSCVGHDTSAW-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 442.52, ALogP 2.97, HBA 6, HBD 3, PSA 109.3, QED 0.41
Compound (SMILES): CCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1ccc(S(=O)(=O)NC)cc1
InChIKey: PGDAEBLFDMCJQB-ODLFYWEKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.58, ALogP 2.37, HBA 5, HBD 1, PSA 75.48, QED 0.26
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccccc2Oc2ccc(F)c(F)c2)S1
InChIKey: PSOBQTLPAISQGD-VGOFMYFVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.31, ALogP 4.08, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2cccc(C)c2)cc1OC
InChIKey: BNELVQHKBPUXEC-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 314.34, ALogP 2.49, HBA 5, HBD 1, PSA 83.14, QED 0.4
Compound (SMILES): CCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: AFTAHLARFBZUQR-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 295.34, ALogP 4.02, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1ccccc1C(F)(F)F
InChIKey: IFDBPDMTPHRVSW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.39, ALogP 6.86, HBA 4, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): CCOC(=O)c1[nH]ncc1CN1CCc2ccc(NC(=O)C3CCCO3)cc2C1
InChIKey: GXUHXXLEODDQPJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.46, ALogP 2.26, HBA 6, HBD 2, PSA 96.55, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)CCN2CCCCC2)cc1
InChIKey: MNGWUMDHANPMRX-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 276.38, ALogP 2.9, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(OCC(C)C)cc3)CCOCC2)cc1
InChIKey: OGQGSWIUMJXUFS-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 397.52, ALogP 4.21, HBA 4, HBD 1, PSA 56.79, QED 0.73
Compound (SMILES): CC1(C)NC(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O
InChIKey: GMJISTQCHMGCKR-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 292.32, ALogP 0.59, HBA 6, HBD 1, PSA 83.78, QED 0.82
Compound (SMILES): CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIKey: LEAYRGPQANKGBW-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 332.43, ALogP 2.33, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(Cc2ccccc2)CC1
InChIKey: WCBASLBATHSDAH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.58, ALogP 0.62, HBA 5, HBD 0, PSA 73.4, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)CC1
InChIKey: RSPNJAFQVFNHKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.59, ALogP 2.29, HBA 6, HBD 1, PSA 105.25, QED 0.66
Compound (SMILES): O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N(Cc1ccncc1)CC1CCCO1
InChIKey: BSKMVQSJPKCQKE-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 436.47, ALogP 3, HBA 8, HBD 0, PSA 99.81, QED 0.53
Compound (SMILES): CC(N=C(S)Nc1ccccc1Cl)C(c1ccccc1)N1CCOCC1
InChIKey: QSKSMRTWUDKMPO-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 389.95, ALogP 4.5, HBA 3, HBD 2, PSA 36.86, QED 0.45
Compound (SMILES): COc1ccccc1Cn1c(-c2ccccc2OC)nc2ccccc21
InChIKey: BOEYUPXPCHEKSH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.41, ALogP 4.77, HBA 4, HBD 0, PSA 36.28, QED 0.52
Compound (SMILES): CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccccc5OCC#N)[C@@H]34)[C@@H]2C1=O
InChIKey: VECWXKIUEZLRMO-YCRNYQIISA-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 351.36, ALogP 1.19, HBA 6, HBD 0, PSA 91.99, QED 0.76
Compound (SMILES): COCCCn1c(=O)c2sccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O
InChIKey: DMEHWEZXLZIHPD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.47, ALogP 2.1, HBA 9, HBD 0, PSA 88.76, QED 0.41
Compound (SMILES): Cc1cc(C)cc(OCC(O)CN2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: JWLGIWOGPXYFME-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.44, ALogP 2.09, HBA 5, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): O=C(Nc1nccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: GHOSICFKGPPMPD-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 353.43, ALogP 1.42, HBA 6, HBD 1, PSA 88.6, QED 0.9