lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3)nc2n1
InChIKey: MPTZZVNNTBIYJD-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 313.39, ALogP 2.47, HBA 6, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): Cl.Fc1ccc(C(c2nnnn2Cc2ccco2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: RLPFRFANLPARRM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 424.52, ALogP 3.49, HBA 7, HBD 0, PSA 63.22, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: TUWYFZVRAYPQFE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.56, ALogP 2.57, HBA 6, HBD 0, PSA 87, QED 0.5
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2c[nH]cn2)c1
InChIKey: DSXNYDJQLXAOGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.32, ALogP 1.39, HBA 5, HBD 2, PSA 101.15, QED 0.81
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(OCC1(CC)COC1)C(F)(F)F
InChIKey: GQCGTXANJCXGEY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.4, ALogP 2.69, HBA 6, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): COc1ccc(CCN2CCCC(CN(C)C(=O)c3ccoc3)C2)cc1
InChIKey: AUMUOVDWTMMHAE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.47, ALogP 3.31, HBA 4, HBD 0, PSA 45.92, QED 0.76
Compound (SMILES): CCCCCOc1ccc(NC(=O)CSc2cccc3cccnc23)cc1
InChIKey: IFZXPIJYQTXJQN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.51, ALogP 5.53, HBA 4, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): CC1=NNC(=O)C1C(c1ccccc1)C(C#N)C#N
InChIKey: JDZACHPJOAXWPT-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 252.28, ALogP 1.56, HBA 4, HBD 1, PSA 89.04, QED 0.88
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3Cc4ccccc4C3=O)cc2)n1
InChIKey: VYLOZBYCNZIPOQ-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 394.46, ALogP 3.05, HBA 5, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(c1)N=C1CC(C)(C)CC(O)=C1C(c1ccncc1)N2
InChIKey: VAUPIUQHWUZONE-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 377.44, ALogP 4.74, HBA 6, HBD 2, PSA 83.81, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: QZYBAPIBVUQAFH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.88, ALogP 2.75, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): Cc1ccc(NC(S)=NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1
InChIKey: FCGKYYPMEJTENP-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.85, ALogP 5.9, HBA 2, HBD 3, PSA 53.49, QED 0.18
Compound (SMILES): Cn1ccnc1Sc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIKey: FDMIHGOSNSDVGU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 278.29, ALogP 1.58, HBA 6, HBD 1, PSA 104.05, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(F)cc2)nc1
InChIKey: FVOHJIYCTRVAMA-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 230.24, ALogP 2.78, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO
InChIKey: DPIFUIZFNOZKRB-DFIYOIEZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.56, ALogP 5.29, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): CCCCC(=O)OCC(=O)Nc1ccc(C)c(F)c1
InChIKey: TYRMCQSLVMGBPY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 267.3, ALogP 2.81, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N)nc1C
InChIKey: BBBXNFJPLSWDRO-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 205.22, ALogP 1.02, HBA 5, HBD 1, PSA 89, QED 0.73
Compound (SMILES): O=C(Nc1cccc2c1CCCC2)c1ccncc1
InChIKey: JBSDOSGGONIMMN-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 252.32, ALogP 3.21, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3cccs3)on2)cc(OC)c1OC
InChIKey: YBBXDQQGXPPCSU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.39, ALogP 3.68, HBA 7, HBD 1, PSA 82.82, QED 0.72
Compound (SMILES): O=C1NCCN1CCN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: LUAWGLIKPCKEHB-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 336.4, ALogP 2.28, HBA 3, HBD 2, PSA 64.68, QED 0.9
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccc(C)cc3C)ccc21
InChIKey: RPJOCLPQBNTYNV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.48, ALogP 2.6, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)CC1CCCO1
InChIKey: SDELAWGAEJBZMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.56, ALogP 3.66, HBA 8, HBD 0, PSA 68.96, QED 0.59
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)Nc1ccc2c(c1)OCCO2
InChIKey: AKIXZUMIYHFORT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.44, ALogP 3.65, HBA 6, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): COCCCN=C(S)N1CCCC(c2nc3cc(C)c(C)cc3[nH]2)C1
InChIKey: DMMZBVMRVHFAGC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.53, ALogP 3.68, HBA 3, HBD 2, PSA 53.51, QED 0.37
Compound (SMILES): CC(NC(=O)/C=C/c1ccc(Br)cc1)c1ccccc1
InChIKey: NSKLYDSDBJZOBQ-FMIVXFBMSA-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 330.23, ALogP 4.34, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc2sc3ccccc3c(=O)c2c1OC
InChIKey: LZAPWMRTQFPWQE-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 272.32, ALogP 3.43, HBA 4, HBD 0, PSA 35.53, QED 0.67
Compound (SMILES): COc1c(Cl)cc(Cl)cc1CNCc1ccccc1.Cl
InChIKey: PDOAFZABHHPWQN-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 296.2, ALogP 4.29, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3cccc([N+](=O)[O-])c3)ccc2O1
InChIKey: OOCSGYWKKWHOTR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.5, ALogP 3.78, HBA 8, HBD 1, PSA 127.8, QED 0.29
Compound (SMILES): CC1(C)Cc2c(sc3nc(C4CCCCC4)n(N)c(=O)c23)CO1
InChIKey: CGSLTAGOJJOHEL-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 333.46, ALogP 3.07, HBA 6, HBD 1, PSA 70.14, QED 0.81
Compound (SMILES): CN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AMCHGSHJMDQEAO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.02, ALogP 4.12, HBA 4, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: KMXDQDHZSNNVBL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.46, ALogP 1.01, HBA 5, HBD 0, PSA 78, QED 0.73
Compound (SMILES): CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: GIGGIWWKKZFXJQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.44, ALogP 2.31, HBA 7, HBD 2, PSA 106.22, QED 0.53
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCC(OC)OC)c2c1
InChIKey: YLXOIVVLOFESKD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 477.61, ALogP 3.39, HBA 7, HBD 2, PSA 106.62, QED 0.32
Compound (SMILES): Cc1ccc(C#CC[N+]2(C)CCCCC2)cc1.[Br-]
InChIKey: GRSPEMWLUPNNNL-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.36, ALogP 2.98, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1
InChIKey: FWYRSFZERXAJHX-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 412.87, ALogP 4.47, HBA 4, HBD 2, PSA 80.56, QED 0.57
Compound (SMILES): COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(S)=Nc1ccccc1C
InChIKey: GNNWSKYSBOQOOX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.54, ALogP 3.96, HBA 6, HBD 1, PSA 67.91, QED 0.29
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3cc(C)ccc3C)cc2)cc1OC
InChIKey: SJYGIEZKGLAFID-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.6, ALogP 3.77, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): CCCn1nnnc1NC(=O)c1ccc2ccccc2c1
InChIKey: JRMJASIIIJVELQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1c(C(=O)O)sc(S(=O)(=O)N2CCNCC2)c1C(=O)O.Cl
InChIKey: ZIMIKHSOWMISKD-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 334.38, ALogP 0.05, HBA 6, HBD 3, PSA 124.01, QED 0.71
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIKey: CMIORGRBGIZEFG-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 383.88, ALogP 3.03, HBA 6, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)o2)cc1
InChIKey: XIEFXNUAGJCARS-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 230.26, ALogP 3.27, HBA 2, HBD 1, PSA 50.44, QED 0.88
Compound (SMILES): COc1cc(NC(=O)CSc2nccc(O)n2)c(C)cc1[N+](=O)[O-]
InChIKey: OFWKFPULXOUAOV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.36, ALogP 2.14, HBA 8, HBD 2, PSA 127.48, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c(OC)c1
InChIKey: BNOSCKRHCKTBNE-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 366.24, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: DTQISDGZEVNQKF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 456.89, ALogP 1.57, HBA 9, HBD 2, PSA 116.09, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)cc1
InChIKey: WHOALMSTRMKUNK-XSFVSMFZSA-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 491.57, ALogP 2.35, HBA 8, HBD 1, PSA 138.63, QED 0.54
Compound (SMILES): O=C(OCc1cc2ccccc2nc1O)c1cccs1
InChIKey: JWXXTGLRDUPNLH-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 285.32, ALogP 3.36, HBA 5, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: WPZAUUXNTJSRFW-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 319.38, ALogP 2.5, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): CC(C)Cc1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCC2
InChIKey: CYLKCIQFAOCVKQ-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 372.52, ALogP 3.5, HBA 6, HBD 1, PSA 81.76, QED 0.55
Compound (SMILES): CCCSC1=C(C#N)C(c2cc(OC)ccc2OC)CC(=O)N1
InChIKey: FOLHNTDIDJAMGK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.43, ALogP 3.19, HBA 5, HBD 1, PSA 71.35, QED 0.87
Compound (SMILES): CC(OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: WZMSJTDJWBRFPR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.45, ALogP 3.44, HBA 6, HBD 1, PSA 87, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)SC(C)C2
InChIKey: JCUDQJKGUITULS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.53, ALogP 2.98, HBA 6, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: ZBYADHWATHKNFT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.33, ALogP 2.99, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C)CC3)cc12
InChIKey: INCKOMOUIOGUJF-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 315.37, ALogP 2.74, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): CC1(C)Cc2c(sc3nc4n(c(=N)c23)CCCCC4)CO1.Cl
InChIKey: QMTMSBUAHWGBCA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.43, ALogP 3.15, HBA 5, HBD 1, PSA 50.9, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)Nc2ccc(C)cc2C)c(C)c1
InChIKey: QZOHMGLHJDZRBE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.52, ALogP 5.28, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIKey: ZBTZSFSAJJVZHX-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3999.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.57, ALogP 3.86, HBA 6, HBD 1, PSA 88.07, QED 0.77
Compound (SMILES): CCN(CC)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: CRDBZMXHDQAHLL-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.36, ALogP 3.36, HBA 1, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C(=O)O)cc3)C2)ccc1Cl
InChIKey: SIHOMMPCNHDJPY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71462 nM (pChEMBL 4.145999908447266)
Descriptors: MW 436.92, ALogP 3.39, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C(=O)O)cc3)C2)ccc1Cl
InChIKey: SIHOMMPCNHDJPY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71462 nM (pChEMBL 4.145999908447266)
Descriptors: MW 436.92, ALogP 3.39, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc(F)c(Br)c1)C(=O)NC1CC1
InChIKey: HOOQTFSDOOFFQQ-WEVVVXLNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.14, ALogP 2.77, HBA 2, HBD 1, PSA 52.89, QED 0.69
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)Sc1cccc[n+]1[O-])oc1ccccc12
InChIKey: HSJAJOVZAHBATM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.45, ALogP 4.35, HBA 5, HBD 1, PSA 78.41, QED 0.31
Compound (SMILES): CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCc4ccccc4)n32)CO1
InChIKey: REBTVHKWFHLKDS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.57, ALogP 4.18, HBA 8, HBD 0, PSA 61.42, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OCc1nc2ccccc2s1
InChIKey: ADEGYCMENVCPCJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.38, ALogP 2.77, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): COCc1c(C(=O)OCc2c(C)noc2C)oc2ccccc12
InChIKey: NGZWUSJQQYSXPC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.33, ALogP 3.54, HBA 6, HBD 0, PSA 74.7, QED 0.67
Compound (SMILES): CCCCN=C(S)N1CCC(Cc2ccccc2)CC1
InChIKey: RXZANCNFWBVRQU-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 290.48, ALogP 4.03, HBA 1, HBD 1, PSA 15.6, QED 0.37
Compound (SMILES): CCc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1
InChIKey: JQUMFZWSQBSZKN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 489.48, ALogP 6.1, HBA 2, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c[nH]nc2c1)c1c(Cl)cccc1Cl
InChIKey: WZYMHENFQYXICJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: AMZRBSIEKPTUFD-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 563.63, ALogP 3.25, HBA 8, HBD 0, PSA 114.81, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CCl)C2C1C(=O)CCCC1=O
InChIKey: NKGLLIJGFIODNP-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 349.81, ALogP 2.3, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC#N)n2-c2cccc(Cl)c2)n1
InChIKey: DCNVKEXNTXSSAA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.94, ALogP 4.24, HBA 8, HBD 0, PSA 80.28, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1cccc(F)c1
InChIKey: FIYKMIMYDFRSCV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.87
Compound (SMILES): O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: FNLMDTDEIGYCKU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.32, ALogP 0.98, HBA 6, HBD 2, PSA 130.77, QED 0.62
Compound (SMILES): CC(C)CC1NC(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O
InChIKey: GZRXZWINOPVBQS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.37, ALogP 1.22, HBA 6, HBD 1, PSA 83.78, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2[nH]cnc2[N+](=O)[O-])c1
InChIKey: RABRDFSBYLYRFQ-SNAWJCMRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 260.21, ALogP 2.4, HBA 5, HBD 1, PSA 114.96, QED 0.67
Compound (SMILES): O=C(NC1=NCCS1)C1COc2ccccc2O1
InChIKey: RCGKHZRANBZCKL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.31, ALogP 1.05, HBA 5, HBD 1, PSA 59.92, QED 0.82
Compound (SMILES): COc1cccc(OCC(O)CNC(=O)c2oc3ccc(C)cc3c2C)c1
InChIKey: HRPKPZNQGRDXAU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.42, ALogP 3.23, HBA 5, HBD 2, PSA 80.93, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NCc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FEYNKSIRZIBLRL-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 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIKey: KCQHZJOENFCIBN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.47, ALogP 2.86, HBA 8, HBD 2, PSA 85.37, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)CCl)n(-c3ccccc3)n2)cc1
InChIKey: RFGPJLHZNCTJPI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.8, ALogP 4.03, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CC1=C(C)C(=O)C(N2CCOCC2)=CC1=O
InChIKey: RHNBLPLXJVTVBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.26, ALogP 0.69, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CC1(C)CC(NCCN2CCN(C3=CC(=C(C#N)C#N)CC(C)(C)C3)CC2)=CC(=C(C#N)C#N)C1.Cl
InChIKey: QBCKWJKTHJUNRN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 469.64, ALogP 4.29, HBA 7, HBD 1, PSA 113.67, QED 0.6
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)c(C)o1
InChIKey: NWCJCVRTXZTKLI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 363.46, ALogP 4.51, HBA 4, HBD 1, PSA 60.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1NCc1cccnc1
InChIKey: LYDHZZXKXNQYLC-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 470.35, ALogP 4.94, HBA 6, HBD 1, PSA 85.09, QED 0.43
Compound (SMILES): CCCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: XWRUGPLHDYSYPX-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 301.78, ALogP 3.68, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2O)c(C)n1-c1ccccc1
InChIKey: IAVYLTBOTILOCE-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 350.37, ALogP 3.23, HBA 6, HBD 1, PSA 81.42, QED 0.56
Compound (SMILES): CCN(CC)c1nc2c3c(nc4c(c3c1C#N)CC(=O)N4c1ccc(Cl)cc1)NC(C)=N2
InChIKey: CGZYYWMJXKCNRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.91, ALogP 4.7, HBA 7, HBD 1, PSA 97.51, QED 0.62
Compound (SMILES): Cc1nc(S)nc(O)c1CCCO
InChIKey: RDCFKNCREFIGFK-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 200.26, ALogP 0.7, HBA 5, HBD 3, PSA 66.24, QED 0.5
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O
InChIKey: JOCBXPQUEOMNCR-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 371.46, ALogP 3.2, HBA 6, HBD 1, PSA 77.13, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIKey: ACQLVCQDPCFJAC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.5, ALogP 3.49, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: MIVAXJSUSNRZRW-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 491.57, ALogP 3.29, HBA 6, HBD 1, PSA 101.62, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)CSc2nc[nH]n2)C3c2ccc(OC)cc2)cc1
InChIKey: GJNXCRYDTJDWJC-XMHGGMMESA-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 489.6, ALogP 4.74, HBA 7, HBD 1, PSA 92.7, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(S)=Nc2ccn(Cc3ccc(Br)cc3)n2)cc1
InChIKey: SJVFEGYXJDORDI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.34, ALogP 4.93, HBA 4, HBD 2, PSA 59.28, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)Nc2nnc(CC)s2)cc1
InChIKey: JBANVODHIWHBNM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.36, ALogP 3.14, HBA 5, HBD 2, PSA 76.14, QED 0.89
Compound (SMILES): Cc1nnc2ccc(-c3cccc(NS(C)(=O)=O)c3)nn12
InChIKey: ISEXYNVAMICYSC-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 303.35, ALogP 1.47, HBA 6, HBD 1, PSA 89.25, QED 0.79
Compound (SMILES): CCCC(=O)Cl
InChIKey: DVECBJCOGJRVPX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 106.55, ALogP 1.55, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: ZUVBDWQTMHASBQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.78, ALogP 4.55, HBA 5, HBD 3, PSA 105.86, QED 0.1
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3C)CC2)cc1
InChIKey: WBHYFSNIOHYKKH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.42, ALogP 3.71, HBA 4, HBD 0, PSA 45.92, QED 0.72