lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2cnc(CSc3nnc4ccccn34)o2)cc1
InChIKey: XDFCSTPYQSTIRQ-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 308.37, ALogP 3.68, HBA 6, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): CSc1ccccc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: AOVZQWCSEYKCLO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.36, ALogP 3.54, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2oc3ccccc3c21
InChIKey: IWPIEYRDDHWEBM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.34, ALogP 2.83, HBA 4, HBD 1, PSA 56.4, QED 0.81
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: YRMBGCRUNSVBOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 559.85, ALogP 4.94, HBA 5, HBD 3, PSA 127.36, QED 0.23
Compound (SMILES): CC(OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C(=O)N(C)Cc1ccccc1
InChIKey: PLCIYDOVNIAKTJ-XSFVSMFZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response screening assay for agonists of the vasopressin 1 receptor (V1R). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434964 (Confirmation screen (V1R agonists in triplicate)), 434969 (Counterscreen (OXTR agonists in triplicate)), 2797 (Counterscreen (V1R agonists in singlicate))]
Measurement: EC50 > 3323 nM (pChEMBL 5.478000164031982)
Descriptors: MW 391.47, ALogP 3.25, HBA 5, HBD 0, PSA 73.64, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccccc3)n2)cc1
InChIKey: QFQKHZIFKGTBCE-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 446.51, ALogP 2.72, HBA 8, HBD 3, PSA 130.51, QED 0.36
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-c2ccccc2)on1
InChIKey: GJQXZALJUVJXBC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.3, ALogP 2.67, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)NCc2ccccc2)cc1Br
InChIKey: DIIOHPWBYIARRJ-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 334.21, ALogP 3.78, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2ccncc2)C1
InChIKey: MHYOJCCXXFOJOM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.47, ALogP 4.43, HBA 3, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): O=C(CSc1nccc(O)n1)c1ccccc1Br
InChIKey: BVCRIZDNKMWBHL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.19, ALogP 2.92, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)nc(-c3ccco3)c2CS1
InChIKey: YRFYJQIOOIYACL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.03, ALogP 5.4, HBA 6, HBD 0, PSA 73.37, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1
InChIKey: WHIWGRCYMQLLAO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.32, ALogP 3.75, HBA 3, HBD 1, PSA 48.14, QED 0.87
Compound (SMILES): CCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccs1
InChIKey: MIMVYAYAKVFXDV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5630 nM (pChEMBL 5.249000072479248)
Descriptors: MW 365.91, ALogP 4.85, HBA 6, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): Oc1ccc(N2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1
InChIKey: OLNNUFFSADAYPY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.5, ALogP 4.39, HBA 6, HBD 1, PSA 52.49, QED 0.56
Compound (SMILES): Cc1cc(CNC(=O)COc2ccc(F)cc2)c2ccccc2n1
InChIKey: PGHYRRBPOJGISY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.36, ALogP 3.38, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CS(=O)(=O)c1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2
InChIKey: XCRQNUSEZCAJHA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 331.42, ALogP 2.94, HBA 5, HBD 0, PSA 75, QED 0.85
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)s1
InChIKey: MTKBSRGJMZWHOZ-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 496.6, ALogP 2.71, HBA 12, HBD 2, PSA 141.36, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: JIKRTXPPRWWOGY-QHHAFSJGSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.38, ALogP 4.47, HBA 5, HBD 1, PSA 60.45, QED 0.67
Compound (SMILES): CON(C)c1nc(OCCNC(=O)OCc2ccc(Cl)cc2C)nc(N(C)C)n1
InChIKey: VILFCVVTDZJYDV-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 424.89, ALogP 2.2, HBA 9, HBD 1, PSA 101.94, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2nonc2NC(C)=O)cc1
InChIKey: ZMPQEHBZXXVGHY-VMPITWQZSA-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 302.29, ALogP 1.69, HBA 6, HBD 2, PSA 106.35, QED 0.81
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIKey: UFJJLWYLIRBTFE-NSCUHMNNSA-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 391.4, ALogP 3.34, HBA 5, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): CCc1c(C)sc(NC(=O)c2noc(C)c2[N+](=O)[O-])c1C#N
InChIKey: ODVIFKQHQXBSFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.33, ALogP 2.95, HBA 7, HBD 1, PSA 122.06, QED 0.68
Compound (SMILES): Cc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: UYMIGKKGQPDLBV-FMIVXFBMSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 281.36, ALogP 3.2, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1
InChIKey: DKFBCULBTJRMBM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.31, ALogP 3.52, HBA 4, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): Cl.OC(CN1CC=C(/C=C/c2ccc(Br)cc2)CC1)c1ccccc1
InChIKey: AWWYJULLHHMTEA-UHDJGPCESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.32, ALogP 4.83, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC(C)Cn1c(=S)[nH]c2ccccc2c1=O
InChIKey: RFGUKOKQKYFARZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 234.32, ALogP 2.72, HBA 3, HBD 1, PSA 37.79, QED 0.81
Compound (SMILES): CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: MGSBFCWAUWDBNR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.47, ALogP -0.43, HBA 8, HBD 1, PSA 123.37, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)O
InChIKey: ODNNHJCIUBWQHO-NSHDSACASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.37, ALogP 2.32, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CC1CCN(C(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1
InChIKey: DAXVPEBYDCLMIK-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 430.57, ALogP 2.49, HBA 6, HBD 1, PSA 84.3, QED 0.71
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)C1
InChIKey: BFSDTEPLXKTVDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.58, ALogP 2.28, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COCCCn1c(SCc2cccc(OC)c2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: XASIJNMICADCGC-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 429.54, ALogP 3.87, HBA 8, HBD 1, PSA 78.59, QED 0.3
Compound (SMILES): Cc1c(CNC2CCCC2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIKey: OGNBCNRUVSOZME-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 326.44, ALogP 3.88, HBA 3, HBD 2, PSA 54.26, QED 0.85
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: PYXDQUKGJHOVLR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.32, ALogP 2.48, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1Cl
InChIKey: OHIPSVWYNXARTA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.4, ALogP 3.1, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): Cc1cc(O)c(NC(=O)c2ccc(Br)o2)cc1C
InChIKey: TVVUOIPSTCMMLH-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 310.15, ALogP 3.62, HBA 3, HBD 2, PSA 62.47, QED 0.83
Compound (SMILES): CC(C)N=C(S)NN(c1ccccc1)c1ccccc1
InChIKey: ZFWZDHDCNOBUOJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.42, ALogP 4.02, HBA 2, HBD 2, PSA 27.63, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIKey: RQTWBPULGVBCGN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.38, ALogP 2.51, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): COc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: AXQUWWNYXSEOGU-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 279.35, ALogP 1.53, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): O=C(NCc1ccco1)c1csc(Nc2ccccc2Cl)n1
InChIKey: DXJZSITZSSFXCA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.8, ALogP 4.06, HBA 5, HBD 2, PSA 67.16, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: NURXXQAMUCAMMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): Cc1cc(C)n2nc(SCc3cc(=O)oc4cc(C)c(C)cc34)nc2n1
InChIKey: BRZJSUROROLNLM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.45, ALogP 3.76, HBA 7, HBD 0, PSA 73.29, QED 0.41
Compound (SMILES): Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2cccs2)cc1
InChIKey: MBARRFIRSRKYQC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.62, ALogP 4.9, HBA 6, HBD 2, PSA 104.54, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4cccc(OC)c4)C3)s2)cc1
InChIKey: NUQDBKIIPMYRAN-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 498.59, ALogP 3.52, HBA 9, HBD 1, PSA 110.72, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(Br)c1
InChIKey: PGZHVMZZRDMJCC-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 509.38, ALogP 3.37, HBA 6, HBD 3, PSA 122.6, QED 0.32
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2C)nc2nc3c(cc2c1=O)COC(C)(C)C3
InChIKey: HPYCOOAKYGYCSC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.55, ALogP 3.7, HBA 7, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): Brc1ccc2oc3c(N4CCOCC4)ncnc3c2c1
InChIKey: CDAHFURQRFRMPD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.17, ALogP 2.98, HBA 5, HBD 0, PSA 51.39, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)C)c(Cl)c1
InChIKey: VAQLIIYRGILROZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.75, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): C=C(C)COc1ccc(-c2ncncc2-c2ccc(Cl)cc2)c(O)c1
InChIKey: MUZBUVLCSFHFGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.82, ALogP 5.12, HBA 4, HBD 1, PSA 55.24, QED 0.65
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)ncn1
InChIKey: ICXWECNRSDTVRQ-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 402.41, ALogP 2.68, HBA 6, HBD 2, PSA 110.28, QED 0.66
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: BJJOTOMTWWBPGZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.55, ALogP 3.51, HBA 6, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)NCCc1cccc(Cl)c1
InChIKey: FMBYMQRKBYIBDA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.76, ALogP 1.65, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)n1cnc2ccccc21
InChIKey: VYEZXHFIAHYAAP-CMDGGOBGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 293.28, ALogP 3.3, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): Cc1ccccc1-c1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)o1
InChIKey: MJLFYBQTUSOOMC-SFQUDFHCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.43, ALogP 3.56, HBA 5, HBD 0, PSA 55.04, QED 0.77
Compound (SMILES): N#Cc1cc(-c2cccc(Cl)c2)cnc1O
InChIKey: DBJFQRXFABBYJM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 2289 nM (pChEMBL 5.639999866485596)
Descriptors: MW 230.65, ALogP 2.98, HBA 3, HBD 1, PSA 56.91, QED 0.82
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN(C)Cc2cccc(OC)c2)c1.O=C(O)C(=O)O
InChIKey: KJVURQUKDVXAAH-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 419.55, ALogP 2.8, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cn3nnc(-c4cccs4)n3)CC2)cc1
InChIKey: GHEITPQBXKEIQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.47, ALogP 1.76, HBA 8, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1nnc(O)c2ccccc12
InChIKey: HZVIGXRGGOPDEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.34, ALogP 2.76, HBA 6, HBD 2, PSA 101.41, QED 0.71
Compound (SMILES): CCC(Sc1nc(C)cc(C)n1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1
InChIKey: PRRJBECXVCLEDL-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 413.57, ALogP 3.9, HBA 7, HBD 1, PSA 79.6, QED 0.59
Compound (SMILES): COc1cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: ZYKCTTGPJCORCP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 516.48, ALogP 6.15, HBA 5, HBD 2, PSA 104.11, QED 0.32
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCCc2ccccc21
InChIKey: MTXLDXAUVSDSRQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.2, ALogP 4.04, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c2ccccc12)NCc1ccccc1
InChIKey: LWULLRBMMFTRKB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.39, ALogP 2.96, HBA 3, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N(C)Cc2cc(C)[nH]n2)no1
InChIKey: IJWIKVOMHASDGS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.45, ALogP 3.28, HBA 6, HBD 1, PSA 84.25, QED 0.64
Compound (SMILES): COc1ccc(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2S(C)(=O)=O)cc1OC
InChIKey: ZOILWPDMWFLXEX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 538.03, ALogP 5.39, HBA 7, HBD 1, PSA 101.32, QED 0.35
Compound (SMILES): O=C1CC(NNc2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: WQDVZDWHSUEXNO-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 315.76, ALogP 2.59, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): Cc1sc2nc(CSc3nnnn3-c3ccc(Cl)cc3)nc(O)c2c1C
InChIKey: IWAVGJUPBKKTAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.91, ALogP 3.94, HBA 9, HBD 1, PSA 89.61, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc(OC)c1OC
InChIKey: PPRLZVJEAMTNQI-WJDWOHSUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.52, ALogP 3.74, HBA 7, HBD 1, PSA 85.3, QED 0.51
Compound (SMILES): N=C(NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: MJNGCUKUBKRBTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.6, ALogP 5.14, HBA 4, HBD 3, PSA 87.1, QED 0.35
Compound (SMILES): COc1ccccc1Nc1nc(Cl)c(C=O)s1
InChIKey: WDVNWTFTIIZYPV-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 268.73, ALogP 3.36, HBA 5, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CCCCN=C(S)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: QXNRBKOUIGOLGV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 215.37, ALogP 1.32, HBA 2, HBD 1, PSA 18.84, QED 0.33
Compound (SMILES): Cc1sc2nc(-c3cccnc3)nc(O)c2c1-c1ccccc1
InChIKey: DWSZFPQPFNDSKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.39, ALogP 4.43, HBA 5, HBD 1, PSA 58.9, QED 0.59
Compound (SMILES): O=C(CN1CCCCC1)N1CCN(C(=O)CN2CCCCC2)CC1
InChIKey: YTFJXCNDGTWNTO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.48, ALogP 0.63, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc(F)c1
InChIKey: DGLNRVVEIHCCLC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.29, ALogP 0.5, HBA 3, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): Cc1cc(S)nc(S)n1
InChIKey: CQOAJLIZQSKDFC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 158.25, ALogP 1.36, HBA 4, HBD 2, PSA 25.78, QED 0.34
Compound (SMILES): NC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: QRBJYWAFDJHZPG-PKOBYXMFSA-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 345.44, ALogP 3.01, HBA 4, HBD 2, PSA 81.78, QED 0.83
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1F)Nc1nc2ccccc2s1
InChIKey: KUWVVCWJQOYAIY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.44, ALogP 3.14, HBA 8, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): CC1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: BPGWVFBMUQKGNV-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 322.39, ALogP 1.09, HBA 4, HBD 0, PSA 74.76, QED 0.82
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccccc3)C(S)=NCCCN(C)C)cc2c1
InChIKey: GUNMPHGAHXABHH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.6, ALogP 4.49, HBA 4, HBD 2, PSA 51.96, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: PWCKQSFEBHKMBQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.41, ALogP 3.02, HBA 4, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCOC)c1ccccc1
InChIKey: NJHJFQHNVXFIHX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.57, ALogP 3.07, HBA 9, HBD 0, PSA 99.44, QED 0.23
Compound (SMILES): COc1cc2oc3ccccc3c2cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccc(C)cc1
InChIKey: NLDWCWICPNXTJH-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 452.53, ALogP 4.19, HBA 5, HBD 0, PSA 80.06, QED 0.44
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1
InChIKey: HRZCXZDAVIXILS-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 398.49, ALogP 2.99, HBA 5, HBD 1, PSA 84.3, QED 0.72
Compound (SMILES): Cc1c(Cl)ccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc12
InChIKey: HOVOPPRTRYXVND-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.83, ALogP 3.49, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): NC(=O)C1CCN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1
InChIKey: RFSKSHHWICTXNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.45, ALogP 3.09, HBA 4, HBD 3, PSA 104.53, QED 0.63
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1
InChIKey: GHWHUBUEZRAEEZ-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 358.42, ALogP 2.36, HBA 6, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): CCN(CC)c1nc(C)nc2c1sc(=S)n2C
InChIKey: MLWGUNGWYSXKRW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.41, ALogP 2.91, HBA 6, HBD 0, PSA 33.95, QED 0.8
Compound (SMILES): Cc1nn2c(O)cc(Cc3ccccc3)nc2c1C#N
InChIKey: OPDFOHDEMLOLAT-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 264.29, ALogP 2.21, HBA 5, HBD 1, PSA 74.21, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)CC2CCCC2)ccc1Br
InChIKey: PTOKVGJFQPCZPI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.21, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCc1ccco1
InChIKey: JHAZAZNMFSQHBK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.44, ALogP 3.53, HBA 6, HBD 1, PSA 77.13, QED 0.39
Compound (SMILES): Cn1ccnc1SCC(=O)N(C1CCCCC1)C1CCCCC1
InChIKey: JRSWBKAZGSLQMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.52, ALogP 4.01, HBA 4, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): COc1cc(NC(=O)c2cc(C)on2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: HJZQVDATZXYOSN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.36, ALogP 4.52, HBA 5, HBD 2, PSA 93.46, QED 0.63
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1
InChIKey: WDQHDZMBNBUQBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.78, ALogP 4.16, HBA 6, HBD 0, PSA 74.2, QED 0.64
Compound (SMILES): CN(C)CCNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1
InChIKey: YLBHFMUBTMFLKO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.28, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCN1CCN(C(c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C(C)(C)CC)CC1
InChIKey: NQCOQWGNCDPUKN-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 453.55, ALogP 2.53, HBA 10, HBD 1, PSA 101.66, QED 0.6