lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(-c2nc(C(N)=O)c3c(n2)n(-c2ccc4c(c2)OCO4)c(=O)n3C)c1
InChIKey: OLHIJJPUCXNGQI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.42, ALogP 1.63, HBA 10, HBD 1, PSA 132.72, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(NC(=O)Cc3ccc(OC)c(OC)c3)cc(C(=O)O)c2)cc1OC
InChIKey: QNLBLXAYZFPIBB-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 508.53, ALogP 3.78, HBA 7, HBD 3, PSA 132.42, QED 0.36
Compound (SMILES): COc1cc2oc(=O)cc(-c3ccc(-c4ccc(CO)cc4)cc3)c2c(OC)c1OC
InChIKey: MRSPXNJWQUJJQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.45, ALogP 4.65, HBA 6, HBD 1, PSA 78.13, QED 0.46
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC
InChIKey: VUVUOCNJIOZOLH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6283 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.46, ALogP 4.2, HBA 9, HBD 1, PSA 103.89, QED 0.42
Compound (SMILES): O=C(Nc1cccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)c1)C1CCC1
InChIKey: SRMWEUNAYFMALZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.49, ALogP 2.66, HBA 6, HBD 1, PSA 93.01, QED 0.69
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1=O
InChIKey: WNMUUOOFFVZJLA-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 446.49, ALogP -0.04, HBA 7, HBD 3, PSA 153.35, QED 0.44
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1
InChIKey: RYJVVAQLOKXGKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.52, ALogP 2.63, HBA 6, HBD 1, PSA 93.53, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)s1
InChIKey: AHXNCGUEOCEZLI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 212.27, ALogP 2.65, HBA 4, HBD 0, PSA 46.38, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: CZHHBZCZKSPWOI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.61, ALogP 3.55, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: QHQFFIOZYPUHMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.55, ALogP 2.07, HBA 6, HBD 2, PSA 135.87, QED 0.54
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C
InChIKey: FFBQUDSJGFYCTM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.59, ALogP 3.38, HBA 6, HBD 1, PSA 68.5, QED 0.44
Compound (SMILES): C=CCn1c(N)nc2ccccc21.Cl
InChIKey: OHZUXGDQXXYDEL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2718 nM (pChEMBL 5.570000171661377)
Descriptors: MW 173.22, ALogP 1.8, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): CCCC1(CCC)C(=O)N=C(NCCc2ccc(OC)c(OC)c2)NC1=O
InChIKey: JWUQPBYNMZQUMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.47, ALogP 2.43, HBA 5, HBD 2, PSA 89.02, QED 0.65
Compound (SMILES): CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1
InChIKey: OUCDUCMLSFUMJU-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 391.52, ALogP 3.75, HBA 6, HBD 1, PSA 65.59, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1OC
InChIKey: UHSBAAQSHOSGQD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.33, ALogP 3.73, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1
InChIKey: NXLRHXVLEGUREI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 532.44, ALogP 3.53, HBA 6, HBD 3, PSA 130.6, QED 0.3
Compound (SMILES): CCC12CN(C(=O)c3ccc(C)cc3)CC(CC)(CN(C(=O)c3ccc(C)cc3)C1)C2=O
InChIKey: WEMAFFHMBBZYCG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.56, ALogP 4.28, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: YSGONLQAXXDANF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 452.97, ALogP 4.39, HBA 4, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5ccc(C)cc5)cs4)c(=O)[nH]c3C2)cc1
InChIKey: HXGXEJITPKMGHN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 442.54, ALogP 5.4, HBA 5, HBD 1, PSA 72.05, QED 0.46
Compound (SMILES): COc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)cc2c1
InChIKey: MMYIDQZBRXAODZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 427.84, ALogP 4.03, HBA 6, HBD 1, PSA 105.23, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)cc1
InChIKey: DLLJDINZPMDVGZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.55, ALogP 4.25, HBA 8, HBD 1, PSA 99, QED 0.41
Compound (SMILES): COc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=O)NC1=O
InChIKey: CRYWJHOHJMFHGX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.33, ALogP 0.28, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)cc2)cc(C)c1OCC(=O)N1CCOCC1
InChIKey: VWVBZPZQIPLBQP-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 402.88, ALogP 3.45, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4)c3)nc2s1
InChIKey: UTGQBRUAIXEUFR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.56, ALogP 3.87, HBA 9, HBD 1, PSA 111.89, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc(C)c1C
InChIKey: NTMUPKVOXQUJPB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.54, ALogP 4.25, HBA 8, HBD 1, PSA 94.32, QED 0.42
Compound (SMILES): O=C(CCC(=O)NNC(=O)COc1ccc(Br)cc1Br)NCc1ccccc1
InChIKey: GNIHKIXDQHDYSJ-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 513.19, ALogP 2.83, HBA 4, HBD 3, PSA 96.53, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1
InChIKey: CGSHNBZNGGPEPT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 407.29, ALogP 1.92, HBA 5, HBD 0, PSA 76.15, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1
InChIKey: DNPRPWCWZAGYFL-SCLBCKFNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.4, ALogP 3.63, HBA 4, HBD 1, PSA 71.78, QED 0.79
Compound (SMILES): O=C1CCCC/C1=C/NCc1ccccc1
InChIKey: KLVAWWSRXIGVML-QBFSEMIESA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 215.3, ALogP 2.8, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: DUJPFOJWEGLVLF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.45, ALogP 2.94, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2ccc(OC)cc2OC)cc1
InChIKey: FBMAEIKRQOFECD-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 373.41, ALogP 2.23, HBA 6, HBD 1, PSA 83.09, QED 0.68
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(Br)cc2)cc1N
InChIKey: JKLWLDQXFCTDSF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.22, ALogP 3.94, HBA 4, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CC1CCCCN1CCNC(=O)c1cnn2ccccc12
InChIKey: AGRHXJYYRXGTHF-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 286.38, ALogP 1.94, HBA 4, HBD 1, PSA 49.64, QED 0.93
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: FZEBPJBRDFXKIH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.31, ALogP 2.34, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: DWBRQZYYESCGBK-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 343.36, ALogP 1.22, HBA 7, HBD 1, PSA 73.85, QED 0.71
Compound (SMILES): COC(=O)c1cc2ccsc2n1Cc1cc(=O)n2ccccc2n1
InChIKey: IUIWMEZUIHPXDC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.38, ALogP 2.55, HBA 7, HBD 0, PSA 65.6, QED 0.54
Compound (SMILES): O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: GMGIWEZSKCNYSW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CCCC(=O)c1cc(F)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C
InChIKey: CXCQOQAQIDPIDJ-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 404.51, ALogP 3.63, HBA 4, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): CCCCCCC#CC1C=CC(Oc2ccc(C=O)cc2)C(CO)O1
InChIKey: WSBFXMNEMUKVLV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.44, ALogP 3.54, HBA 4, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)CCCCC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IHSRESZWJORBPX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.58, ALogP 1.18, HBA 6, HBD 4, PSA 150.54, QED 0.28
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNc1ccccc1-c1ccccc1
InChIKey: ADYXMVASDKFVMG-CYVLTUHYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.41, ALogP 4.96, HBA 4, HBD 1, PSA 59.31, QED 0.53
Compound (SMILES): O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCCc1nc2ccccc2[nH]1
InChIKey: RHRRFEFAZRRSAC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.48, ALogP 2.44, HBA 6, HBD 2, PSA 91.73, QED 0.5
Compound (SMILES): CCOC(=O)/C(C#N)=C1\CC2CCC1(C)C2(C)C
InChIKey: ARVCOWFLQDTTAV-VAWYXSNFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.34, ALogP 3.22, HBA 3, HBD 0, PSA 50.09, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIKey: DBOIRMRDVWDZMC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.5, ALogP 2.61, HBA 5, HBD 1, PSA 96.02, QED 0.73
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(Br)cc2)CC1c1ccco1
InChIKey: MAJHJPAVDGPNSF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.25, ALogP 4.36, HBA 4, HBD 0, PSA 56.51, QED 0.58
Compound (SMILES): CCc1c(C)nc(SCCOc2ccc(OC(C)C)cc2)nc1O
InChIKey: DHZHHJMXXHXRDE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.47, ALogP 4.01, HBA 6, HBD 1, PSA 64.47, QED 0.44
Compound (SMILES): Nc1nc(N)c(CCCCc2ccccc2)c(N)n1
InChIKey: XDVRXWVIQZDMRG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.34, ALogP 1.79, HBA 5, HBD 3, PSA 103.84, QED 0.71
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)C1CCCCC1
InChIKey: XHEZSDKBUFVXRG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.3, ALogP 1.93, HBA 6, HBD 1, PSA 86.48, QED 0.91
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)c1C
InChIKey: AMWUHDSYVXTDNB-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 371.42, ALogP 2.76, HBA 6, HBD 1, PSA 94.2, QED 0.76
Compound (SMILES): CC12C(=O)N(Cc3ccccc3)C(=O)C1C1C=CC2C1
InChIKey: AONBZBLFDQWGFK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.33, ALogP 2.38, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C(CSc1cccs1)Nc1ccc2ccccc2c1
InChIKey: LRJAERRIYDKBMF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.42, ALogP 4.63, HBA 3, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)N3CCOCC3)c(C)o2)cc1
InChIKey: MVBZQHYHTCFITG-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 346.45, ALogP 3.05, HBA 5, HBD 0, PSA 55.57, QED 0.83
Compound (SMILES): CS(=O)(=O)CCC(C(=O)OCc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: BTOPLEUVULIKEX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.34, ALogP 2.59, HBA 6, HBD 0, PSA 97.82, QED 0.45
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1
InChIKey: VGTALXLMFZXQSK-SORNOFNASA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 518.69, ALogP 4.24, HBA 5, HBD 5, PSA 135.29, QED 0.35
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc32)cc1
InChIKey: QQCOUVJNLUOQDP-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.62, ALogP 5.29, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)NNC(=O)Cc1ccccc1
InChIKey: CPAHLYBOUREWFL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.46, ALogP 2.71, HBA 5, HBD 2, PSA 76.02, QED 0.49
Compound (SMILES): CCCCNC(=O)Nc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: GVOPREXBWDRKHN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.74, ALogP 3.31, HBA 4, HBD 2, PSA 80.05, QED 0.83
Compound (SMILES): CCN1CCCC1CNC(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: DXWIEZMIVULJQX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.44, ALogP 2.58, HBA 5, HBD 1, PSA 71.26, QED 0.84
Compound (SMILES): CCCCS/C(=C(/C#N)C(N)=O)c1cc2c([nH]1)CCCC2
InChIKey: FQOLJHJIJJBTRH-QINSGFPZSA-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 303.43, ALogP 3.15, HBA 3, HBD 2, PSA 82.67, QED 0.48
Compound (SMILES): Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCCCCC4)ccc23)c(C)c1
InChIKey: IFWDZGIGAGOGQE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.58, ALogP 6.29, HBA 4, HBD 1, PSA 46.4, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1C
InChIKey: MZQUQRCSRUXJOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.5, ALogP 4.18, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COCc1nnc(NC(=O)CCSc2ccccc2)s1
InChIKey: WHEVHSWGYOGREI-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 309.42, ALogP 2.81, HBA 6, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)CN(C(=O)N2CCN(CC)CC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UBOCXYSBMHWICJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.61, ALogP 2.94, HBA 5, HBD 1, PSA 90.03, QED 0.67
Compound (SMILES): Cc1ncc(CC(=O)n2cc(C(=O)c3cc(Cl)ccc3O)cn2)s1
InChIKey: USCSGFLVXLAPQD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.81, ALogP 3.12, HBA 7, HBD 1, PSA 85.08, QED 0.72
Compound (SMILES): CCOC(=O)CNC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O
InChIKey: CDICCDRELDMHHA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.37, ALogP -0.33, HBA 10, HBD 1, PSA 130.23, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3cc(C)ccc23)cc1
InChIKey: IQGKYBBOZDMAGM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.48, ALogP 5.93, HBA 5, HBD 2, PSA 93.71, QED 0.33
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: PZAHEYNFUFWABS-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 252.66, ALogP 2.41, HBA 4, HBD 1, PSA 76.22, QED 0.9
Compound (SMILES): CCOC(=O)C1CCN(C(C(=O)NC2CCCC2)c2ccc(C)cc2)CC1
InChIKey: DPRXJJBKALZIQA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.51, ALogP 3.37, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)NC(=O)COC(=O)c1cccc(C)c1O
InChIKey: WOVQMTIXVYMCNT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.34, ALogP 1.82, HBA 6, HBD 2, PSA 101.93, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)c1
InChIKey: ZCZWIUUXOYCNKT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 3.43, HBA 4, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)C2CC2)C3)cc1
InChIKey: BVZDFQCZDXLEFX-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 364.47, ALogP 1.91, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): C=CC1=C2C=C(C3CC3)N(CC(C)C)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O
InChIKey: WYARXTHUNALKPX-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 = 561 nM (pChEMBL 6.25)
Descriptors: MW 407.47, ALogP 3.98, HBA 6, HBD 0, PSA 76.82, QED 0.52
Compound (SMILES): O=C(c1cc(F)ccc1F)C1CCCN(C(=O)c2ccco2)C1
InChIKey: HHGJAZMNQYUXIH-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 319.31, ALogP 3.29, HBA 3, HBD 0, PSA 50.52, QED 0.82
Compound (SMILES): COc1ccccc1N(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCc1ccco1)C(C)C
InChIKey: KGXFBVRBCDGFHV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.59, ALogP 2.94, HBA 6, HBD 2, PSA 117.95, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(CCCC(=O)NCCc3cc(OC)ccc3OC)no2)cc1
InChIKey: BTTYIMBOILEUCO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.5, ALogP 4.05, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1
InChIKey: CBTFYKNSNWKBRO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 430.34, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): Cc1cccn2c(CNCCCOc3cccnc3)c(C(=O)N3CCOCC3)nc12
InChIKey: KJULXTJWVNADHS-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 409.49, ALogP 2.07, HBA 7, HBD 1, PSA 80.99, QED 0.57
Compound (SMILES): O=C(CCC1CCCN(c2ncccn2)C1)NCc1ccc(F)c(F)c1
InChIKey: NLKPBPPHSDTHHE-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 360.41, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): OC1(CNCc2c[nH]nc2-c2cc3ccccc3o2)CCCCC1
InChIKey: KUZYWVSTFQKMDN-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 325.41, ALogP 3.61, HBA 4, HBD 3, PSA 74.08, QED 0.67
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1CC1CCCO1
InChIKey: IMJHUQXVRYFGKF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.42, ALogP 3.05, HBA 7, HBD 0, PSA 75.99, QED 0.56
Compound (SMILES): C=CCN1C(=O)NC2(CCCCC2)C1=O
InChIKey: ZNZNICRHPGQPCX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 208.26, ALogP 1.43, HBA 2, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC[n+]1c(C)sc(-c2ccccc2)c1-c1ccccc1.[I-]
InChIKey: SBQUDTMUNCFHNJ-UHFFFAOYSA-M
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 280.42, ALogP 4.7, HBA 1, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CC1CCCCC1NC(=O)CSCC(=O)O
InChIKey: IUAOYMXHFMJGSV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.34, ALogP 1.5, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: TWJKYCDAQQTRKJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 26310 nM (pChEMBL 4.579999923706055)
Descriptors: MW 386.36, ALogP 1.35, HBA 7, HBD 0, PSA 123.89, QED 0.24
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: SJUYDHBGNBAOKJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 4.14, HBA 6, HBD 0, PSA 66.63, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C(=O)c1ccco1)C1CCCCC1
InChIKey: XCLVQUVXXSTHQO-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 390.87, ALogP 4.36, HBA 4, HBD 1, PSA 71.78, QED 0.8
Compound (SMILES): N#CC[C@H](Cc1ccccc1)N1CC[C@@H](O)CCC1=O
InChIKey: VSZKTSJJIZYALJ-CABCVRRESA-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 272.35, ALogP 1.88, HBA 3, HBD 1, PSA 64.33, QED 0.91