lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(C(O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21
InChIKey: QNLYCMLFRNRJME-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.4, ALogP 3.16, HBA 6, HBD 1, PSA 65.74, QED 0.75
Compound (SMILES): CCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1ccc(OC)cc1
InChIKey: AVFICRAHJIFRSB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 2.67, HBA 6, HBD 0, PSA 78.9, QED 0.57
Compound (SMILES): NC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1
InChIKey: DLKDUJSZQXZJMS-PXAZEXFGSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.44, ALogP 2.89, HBA 5, HBD 2, PSA 81.78, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCc3ccc(C)cc3)c12
InChIKey: UPBSMRYHFIJRGH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.4, ALogP 3.94, HBA 6, HBD 1, PSA 77.25, QED 0.71
Compound (SMILES): CCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21
InChIKey: RFRKXWSSFQLIFP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.46, ALogP 2.37, HBA 7, HBD 1, PSA 97.29, QED 0.54
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: IEYZBMWDBIBKCE-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 414.81, ALogP 2.54, HBA 7, HBD 1, PSA 123.26, QED 0.49
Compound (SMILES): CCn1c(NC(C)=O)nc2ccccc21
InChIKey: CTAOPYAHPUKQBH-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 203.25, ALogP 2.01, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CN(Cc1ccccc1)CC(O)COc1ccc(CNCc2cccnc2)cc1
InChIKey: XDEBFMTYUAKLPR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 391.51, ALogP 3.24, HBA 5, HBD 2, PSA 57.62, QED 0.53
Compound (SMILES): CC(=O)NC(c1cc(Cl)c2cccnc2c1O)C(C)C
InChIKey: UPWFKLQAXNTZLR-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 292.77, ALogP 3.43, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): CCN1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MSIQUURSTSWLPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 284.79, ALogP 4.16, HBA 2, HBD 0, PSA 15.6, QED 0.83
Compound (SMILES): CC(C)NC(C)C(=O)c1ccc2ccccc2c1
InChIKey: RZEGAUHOOVLKOZ-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 241.33, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: JGSYJNTXCFGEIK-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 450.55, ALogP 4.13, HBA 8, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): COc1nc(C#N)nc(N2CCCC2)n1
InChIKey: DPZWKXVRBXCHMS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.22, ALogP 0.35, HBA 6, HBD 0, PSA 74.93, QED 0.69
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2
InChIKey: FWZWTRMLDHXBCM-WPIUFOALSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.6, ALogP 1.95, HBA 9, HBD 2, PSA 105.87, QED 0.41
Compound (SMILES): CCN(CCCNC(=O)c1cc2cc3cc(OC)ccc3nc2s1)c1cccc(C)c1
InChIKey: JWTCHYBOPKPBAM-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 433.58, ALogP 5.41, HBA 5, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)NC2CCN(CC(=O)Nc3nccs3)CC2)cc1
InChIKey: XQFOFNCCHJZQNA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.48, ALogP 2.68, HBA 5, HBD 3, PSA 86.36, QED 0.75
Compound (SMILES): COc1ccc(CN2C(=O)CN=C2Nc2cc(C)ccc2C)cc1.Cl
InChIKey: VXCIKAFQWJECOU-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.4, ALogP 3.12, HBA 4, HBD 1, PSA 53.93, QED 0.94
Compound (SMILES): COC(=O)C1CCN(C(c2cccs2)c2sc3nc(C)nn3c2O)CC1
InChIKey: UBBZKNGJEICBJI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.51, ALogP 2.84, HBA 9, HBD 1, PSA 79.96, QED 0.69
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1)NCC1CCCO1
InChIKey: IRZFSMRPTZEUFT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.53, ALogP 3.18, HBA 6, HBD 1, PSA 82.33, QED 0.43
Compound (SMILES): C[S+]([O-])c1ccccc1COC(=O)Nc1ccc(Cl)cc1
InChIKey: NKFDUVNXXBDRBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.8, ALogP 3.83, HBA 3, HBD 1, PSA 61.39, QED 0.87
Compound (SMILES): O=C(NCCn1cc(SCc2ccccc2F)c2ccccc21)c1cccs1
InChIKey: RUXHGYQJZMEZSR-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 410.54, ALogP 5.56, HBA 4, HBD 1, PSA 34.03, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)c1cccs1
InChIKey: AUELCNAPLMONQW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 207.25, ALogP 2.27, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2C12OCCCCO2
InChIKey: NGSFDODLTHORGB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 219.24, ALogP 1.62, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21
InChIKey: AWGTXDMBBBNABQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.46, ALogP 2.89, HBA 7, HBD 1, PSA 91.56, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NC(C)=O)cc2)c1C
InChIKey: BKXRISMBKWAGAR-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 343.38, ALogP 3.02, HBA 4, HBD 3, PSA 100.29, QED 0.73
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: JSUMINOYTNFNDX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.32, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@@H]3[C@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-FQZPYLGXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)N1CCCC1
InChIKey: HFAHKHKXCYGZLJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.42, ALogP 1.84, HBA 6, HBD 0, PSA 64.31, QED 0.72
Compound (SMILES): O=C(Nc1nnc(CSCc2ccc(Cl)cc2)s1)c1cccc([N+](=O)[O-])c1
InChIKey: JPRJHJTVFVUJNP-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 420.9, ALogP 4.79, HBA 7, HBD 1, PSA 98.02, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(OC)c2)c(C)c1
InChIKey: RCWUTZDTRJIYDN-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 312.41, ALogP 4.1, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CS(=O)(=O)O.NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: DYNZICQDCVYXFW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2cnc(N)nc2)cc1
InChIKey: XERCPALCSWKPBQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.32, ALogP 1.06, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): CCn1c(S)nnc1CC(=O)Nc1ccccc1
InChIKey: VXNPZZBIIOIOQV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 262.34, ALogP 1.77, HBA 5, HBD 2, PSA 59.81, QED 0.83
Compound (SMILES): CCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: QOUQBJQQJXDIRI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.41, ALogP 2.69, HBA 5, HBD 2, PSA 63.17, QED 0.73
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: JEQXBHICYNONBD-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 45450 nM (pChEMBL 4.340000152587891)
Descriptors: MW 367.62, ALogP 4.43, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1
InChIKey: PQXSLCDGLIVAHW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.42, ALogP 3.04, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): CC(C)COC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC(C)C)C1c1cccnc1
InChIKey: LMKUOKKDOOIZLE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.49, ALogP 2.52, HBA 7, HBD 1, PSA 102.79, QED 0.55
Compound (SMILES): CCOC(=O)CSc1nnc(CSc2nc(O)c3ccccc3n2)n1-c1ccccc1
InChIKey: CDDOBVUGRTWGSZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.55, ALogP 3.86, HBA 10, HBD 1, PSA 103.02, QED 0.24
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: ZFWFZMYQXOKWIY-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2CC)cc1
InChIKey: FATHZHDEYWSUIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.91, ALogP 3.64, HBA 6, HBD 2, PSA 85.25, QED 0.41
Compound (SMILES): O=C(NCc1ccccn1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIKey: HXIMYOURFIMZIK-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 396.52, ALogP 3.26, HBA 5, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): COc1ccccc1CNC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: IIONPDYKSUMHFS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.5, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CCCc1nnc(NC(=O)CN2CCOCC2)s1.Cl
InChIKey: UISYSLYAGHOCGS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.36, ALogP 0.76, HBA 6, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: ABBBTFKZOLNWIP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 513.64, ALogP 3.05, HBA 5, HBD 0, PSA 95.07, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NCCCN2CCC(Cc3ccccc3)CC2)CC1
InChIKey: URPWMEUHNXWYHA-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 449.66, ALogP 2.9, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)NCc1ccco1
InChIKey: WYWJDDNUIUCVGX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.33, ALogP 1.91, HBA 5, HBD 2, PSA 83.81, QED 0.7
Compound (SMILES): Cc1cc2oc(=O)c(CC(=O)NCCCN(C)C)c(C)c2c2occ(C(C)(C)C)c12
InChIKey: PFBMOEVTKCJYLV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.53, ALogP 4.06, HBA 5, HBD 1, PSA 75.69, QED 0.49
Compound (SMILES): Cl.O=C(CN1CCCCC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: VFQSHHIAVUJEKD-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 392.45, ALogP 5.32, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): COc1cc2nc(SCc3ccc(C(F)(F)F)cc3)n(Cc3cccs3)c(=N)c2cc1OC
InChIKey: RVEWVMMOQUGQFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 491.56, ALogP 5.95, HBA 7, HBD 1, PSA 60.13, QED 0.26
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccc1)c1cccs1
InChIKey: HUWWKSABSBVCMF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.43, ALogP 5.72, HBA 1, HBD 1, PSA 15.79, QED 0.5
Compound (SMILES): Cc1cccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)c1
InChIKey: JNEYKSIBCOWMDE-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 388.47, ALogP 3.38, HBA 4, HBD 1, PSA 69.3, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2ccccc2OC)cc1
InChIKey: IAWASLNQJGZWGS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.6, ALogP 2.53, HBA 8, HBD 2, PSA 106.42, QED 0.46
Compound (SMILES): CCSc1nnc(NC(=O)CCc2ccccc2)s1
InChIKey: GLMAORQURRBDJX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.42, ALogP 3.22, HBA 5, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(=O)/C(C#N)=C/c3ccccc3)CC2)cc1
InChIKey: DZCJEGQRVGZJMG-OBGWFSINSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.42, ALogP 2.95, HBA 4, HBD 0, PSA 56.57, QED 0.63
Compound (SMILES): COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIKey: QGIQTOZCQCYOJH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.61, ALogP 4.13, HBA 5, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): COc1ccccc1Cn1c(SCC#N)nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2c1=O
InChIKey: BKCJFLZLUIUNSL-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 506.58, ALogP 3.05, HBA 9, HBD 0, PSA 106.68, QED 0.37
Compound (SMILES): O=S1(=O)CCOCCCN1Cc1cccc(F)c1
InChIKey: ATKFGXRCJAZHGD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.33, ALogP 1.38, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): O=C(CCc1[nH]c2ccccc2c1Sc1ccccc1)NCCO
InChIKey: PCKHDGQBSIIPJS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.45, ALogP 3.36, HBA 3, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): CN1C(=O)CC(N2CCN(CC(=O)N3CCCC3)CC2)C1=O
InChIKey: XDUVLFPWZYIVFC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.38, ALogP -1.02, HBA 5, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cc3ccccc3o2)s1
InChIKey: BDGLMMJQDJGLHH-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 287.34, ALogP 3.66, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccccc2)C1
InChIKey: BPAHUSSPQBTABF-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 285.39, ALogP 1.69, HBA 3, HBD 0, PSA 60.44, QED 0.61
Compound (SMILES): CCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIKey: RUPRMHHHABGDCQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.53, ALogP 3.33, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)/C=C/c3ccccc3Cl)C(C)C)n2)c1
InChIKey: AATCEPCJGAEHLZ-VAWYXSNFSA-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 395.89, ALogP 5.15, HBA 4, HBD 0, PSA 59.23, QED 0.54
Compound (SMILES): C=CCn1c(=S)[nH]c2cc(-c3ccccc3)sc2c1=O
InChIKey: GGENUWAINMQXJG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 300.41, ALogP 3.97, HBA 4, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CSc1ccc(Cl)cc1-2
InChIKey: BSWHFLCUWYDXHM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.81, ALogP 4.65, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OBRCOSPXDPXLRJ-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 478.26, ALogP 1.63, HBA 7, HBD 2, PSA 144.71, QED 0.24
Compound (SMILES): Brc1cccc(Cn2c(-c3cncs3)nc3ccccc32)c1
InChIKey: GYTGXAGBPWWPDL-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 370.27, ALogP 4.97, HBA 4, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1C(=O)CSc1nnc2ccccn12
InChIKey: RWUXDTDLHOEVKF-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 368.42, ALogP 1.86, HBA 6, HBD 1, PSA 87.8, QED 0.71
Compound (SMILES): CSc1nc2cc(F)c(F)cc2n1C
InChIKey: UJPTZWZMWVZGKP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.24, ALogP 2.57, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCc1ccccc1N=C(S)N(CCN1CCOCC1)Cc1ccccc1F
InChIKey: CGQMHZOQXHSZOD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.55, ALogP 4.14, HBA 3, HBD 1, PSA 28.07, QED 0.43
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIKey: WQVUVSXKFLGQJM-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 383.37, ALogP 5.4, HBA 4, HBD 0, PSA 39.42, QED 0.48
Compound (SMILES): CCCCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: XGHMYAGRKKGWJD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.37, ALogP 2.46, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NCc1ccc2c(c1)OCCO2
InChIKey: QRBFUGWCRLQBFO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.31, ALogP 3.29, HBA 5, HBD 1, PSA 73.63, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)cc1
InChIKey: VTWSTBLCTKVCFH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.93, ALogP 3.2, HBA 5, HBD 0, PSA 62.32, QED 0.71
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HJBLEDLUPAYGTR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.93, ALogP 4.34, HBA 5, HBD 1, PSA 92.51, QED 0.63
Compound (SMILES): Clc1ccc(Cn2nnc3ccccc32)cc1
InChIKey: UKMWDMQSMWAGTB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.7, ALogP 3.13, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): N=C1SCC(=O)N1c1ncc(Cc2ccc(F)cc2)s1
InChIKey: PNTJYZVURJSNRA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.38, ALogP 2.89, HBA 5, HBD 1, PSA 57.05, QED 0.95
Compound (SMILES): CCCC(=O)NNC(=O)c1c(O)nc2ccccc2c1O
InChIKey: JIGIOZKHSPQYQN-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 289.29, ALogP 1.21, HBA 5, HBD 4, PSA 111.55, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])c(C(C)=O)c2)CC1
InChIKey: JMZFULBZCSVAGM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.35, ALogP 2.58, HBA 6, HBD 0, PSA 89.75, QED 0.36
Compound (SMILES): COc1ccc(OCCn2c(C(C)Oc3ccccc3)nc3ccccc32)cc1
InChIKey: CSHSCCNJLMLECC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.47, ALogP 5.26, HBA 5, HBD 0, PSA 45.51, QED 0.41
Compound (SMILES): CSc1nc(O)c(C(c2ccccc2)c2c(O)nc(SC)nc2O)c(O)n1
InChIKey: AYMKVSPJDWHVOF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.47, ALogP 2.71, HBA 10, HBD 4, PSA 132.48, QED 0.37
Compound (SMILES): CN(C)c1cccc(C(=O)NC2CCCCCC2)c1
InChIKey: PLGDMMBGYBGNIP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.38, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Brc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: GHTDIOSUORRDJH-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 347.24, ALogP 4.79, HBA 4, HBD 0, PSA 38.92, QED 0.64
Compound (SMILES): O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccccc1Cl
InChIKey: WNRYAVFIIOQNJU-ZHACJKMWSA-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 322.8, ALogP 4.12, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1cccn2c(CNC3CCCc4ccccc43)c(C(=O)N3CCCCC3)nc12
InChIKey: DCIGKDIMOHHIRQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.54, ALogP 4.44, HBA 4, HBD 1, PSA 49.64, QED 0.7
Compound (SMILES): COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccn2)c1
InChIKey: RZRNQUQAVVHSQG-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 473.55, ALogP 4.74, HBA 5, HBD 1, PSA 88.6, QED 0.4