lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2oc(=O)c3c(c2cc1OCc1nn[nH]n1)CCCC3
InChIKey: DDTOMQMRYLXSBF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.33, ALogP 2.07, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIKey: LNHSBCBSVMTZCN-RMKNXTFCSA-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 346.77, ALogP 2.94, HBA 5, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn(-c3ccccc3)c2N)cc1
InChIKey: LQUJINAWYUSZNG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.35, ALogP 3.76, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): O=C(NC1CCCC1)c1cccc(Cl)c1
InChIKey: MHUFSDHPLBNCLY-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 3135 nM (pChEMBL 5.5)
Descriptors: MW 223.7, ALogP 3.01, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C\c3cccs3)S2)c1
InChIKey: WSCBLVGRDSUBDR-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.41, ALogP 4.14, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): NC(=S)COc1ccccc1
InChIKey: XORPVBXCJIPCBQ-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 167.23, ALogP 1.35, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(C)o2)cc1
InChIKey: CCRKWSWPLIWADA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.53, ALogP 4.33, HBA 7, HBD 1, PSA 106.4, QED 0.35
Compound (SMILES): CCOC(=O)CNC(=O)N1CCCC(C(=O)c2ccccc2SC)C1
InChIKey: FFQRVLPYRBOYMT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.47, ALogP 2.58, HBA 5, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): O=C(c1ccc(COCC(F)(F)F)o1)N1CCCCCC1
InChIKey: NYNKDCKLXBPPCC-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.3, ALogP 3.37, HBA 3, HBD 0, PSA 42.68, QED 0.86
Compound (SMILES): O=C(NC1CC1)C1=C[C@H](c2c[nH]c3ccccc23)C[C@H](OCCCCO)O1
InChIKey: QYVUOYZSVCUIOS-VBKZILBWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.45, ALogP 2.95, HBA 4, HBD 3, PSA 83.58, QED 0.62
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c(C)c1
InChIKey: LBCQTZAXYKPFOM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.54, ALogP 4.84, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): COc1cccc(C(=O)NC2=NCCS2)c1OC
InChIKey: YBRKJYPAHPVSCU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.32, ALogP 1.54, HBA 5, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): CC(C)OC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1
InChIKey: MUFNMFPFXBNQNF-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 279.32, ALogP 0.82, HBA 6, HBD 1, PSA 96.42, QED 0.75
Compound (SMILES): O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: OSDFKZJKQHGIJK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 468.52, ALogP 3.87, HBA 8, HBD 1, PSA 132.16, QED 0.32
Compound (SMILES): COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1OC
InChIKey: ALTXBHQBBPPWPN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.43, ALogP 3.43, HBA 7, HBD 2, PSA 126.47, QED 0.57
Compound (SMILES): O=C(O)C(O)(c1ccccc1)C1CCCC1
InChIKey: WFLUEQCOAQCQLP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 220.27, ALogP 2.15, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N
InChIKey: SOJKLCSQJMPLCK-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 388.48, ALogP 5.77, HBA 8, HBD 4, PSA 153.52, QED 0.33
Compound (SMILES): CCCCc1nc2ccccc2n1CC(=O)NN
InChIKey: JRDXIJREGNPHMF-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 246.31, ALogP 1.37, HBA 4, HBD 2, PSA 72.94, QED 0.48
Compound (SMILES): COc1cc(OC)c(NC(=O)N2CCSc3ccccc32)cc1Cl
InChIKey: AZXOEZUQRMDFQV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.85, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: RSUZFQRXDWPKNO-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 359.36, ALogP 2.7, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): CCSc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIKey: PPUHDSHPYLHLBY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 6.03, HBA 5, HBD 2, PSA 62.22, QED 0.4
Compound (SMILES): COc1ccc(-c2nnc(S/C(=C/c3ccc(Cl)cc3)C(=O)O)o2)cc1
InChIKey: USQATEKQIJDUPR-XNTDXEJSSA-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 388.83, ALogP 4.62, HBA 6, HBD 1, PSA 85.45, QED 0.49
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CSc3ccncc3)C2)cc1
InChIKey: JVRQVQBYKGATHF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.48, ALogP 3.29, HBA 5, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)CC(C)O)c1C
InChIKey: AUSNOHVBJLPVPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.38, ALogP 1.8, HBA 3, HBD 4, PSA 73.72, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1
InChIKey: WQFNXBISTHQYAM-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 461.54, ALogP 3.53, HBA 5, HBD 2, PSA 111.38, QED 0.44
Compound (SMILES): CCCCc1nnc(NC(=O)c2ccccc2OCc2c(C)noc2C)s1
InChIKey: GIEJRJQKJXCGTN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.48, ALogP 4.32, HBA 7, HBD 1, PSA 90.14, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)c1
InChIKey: JATLGFCACVJPSM-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.94, ALogP 4.85, HBA 7, HBD 1, PSA 68.52, QED 0.44
Compound (SMILES): Oc1ccccc1OCc1nc2ccccc2s1
InChIKey: RBWODSZEUGEGOO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.31, ALogP 3.58, HBA 4, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)c1
InChIKey: PSKVDWLWUXXZQD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.61, ALogP 2.54, HBA 8, HBD 1, PSA 106.42, QED 0.51
Compound (SMILES): Cc1c(Br)cc(-c2nnco2)cc1Br
InChIKey: SEAJAWVLFYZQQJ-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 317.97, ALogP 3.57, HBA 3, HBD 0, PSA 38.92, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)COc1c3ccc(C(=O)NCCO)cc3nn1-2
InChIKey: JEHKCBWUXXZVBG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.35, ALogP 1.95, HBA 5, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: APEGOIROQZMVLL-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 387.44, ALogP 3.34, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCCC1
InChIKey: HVTDUODOHGNXMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.13, ALogP 2.69, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=c1oc2ccccc2cc1-c1cn2cc(Cc3ccc(Cl)cc3)sc2n1
InChIKey: LVEVJOVLNTWGHU-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 392.87, ALogP 5.41, HBA 5, HBD 0, PSA 47.51, QED 0.39
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1
InChIKey: CYHCWFBXBDAFIE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.52, ALogP 4.05, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIKey: WGDVSPVOMOHVNG-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 424.46, ALogP 2.45, HBA 7, HBD 0, PSA 96.23, QED 0.4
Compound (SMILES): CCCS(=O)(=O)c1ccc(COC(=O)c2cccc(NC(=O)C(C)C)c2)cc1
InChIKey: ZUFJWUGMZFKEFE-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 403.5, ALogP 3.82, HBA 5, HBD 1, PSA 89.54, QED 0.68
Compound (SMILES): CC(C)N1C2OC(C3OC4C(O3)N(C(C)C)S(=O)(=O)N4C(C)C)OC2N(C(C)C)S1(=O)=O
InChIKey: ZIEDAKIIJRZKNM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.62, ALogP 0.4, HBA 8, HBD 0, PSA 118.16, QED 0.53
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: BOERLGSYOJHJMO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.55, ALogP 3.04, HBA 5, HBD 0, PSA 65.86, QED 0.41
Compound (SMILES): CCn1nc(-c2ccccc2C)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: XWSKTAXVBRPSTJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.32, ALogP 0.83, HBA 7, HBD 0, PSA 82.67, QED 0.7
Compound (SMILES): COc1ccc2nc(C)nc(O)c2c1
InChIKey: JOGHWTUPCJOYMF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 190.2, ALogP 1.65, HBA 4, HBD 1, PSA 55.24, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CSc2cc(C)ccc2C)cn1
InChIKey: LOUZGSVSVZDXKF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.4, ALogP 3.44, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(Cl)cc1
InChIKey: QWHKFJIMGCDDFZ-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 447.78, ALogP 5.14, HBA 5, HBD 2, PSA 72.55, QED 0.5
Compound (SMILES): CC(=O)C(=N)NNc1cccc(Cl)c1
InChIKey: GIPPEJROWYFJGC-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 211.65, ALogP 1.82, HBA 3, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): COc1ccc(C(=S)N2CCN(C)CC2)cc1
InChIKey: ZQLVMFDFVBMDIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.37, ALogP 1.62, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccc4)cc3nc2s1
InChIKey: OCRTYPSBVPCDEI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.52, ALogP 4.29, HBA 7, HBD 2, PSA 88.39, QED 0.42
Compound (SMILES): CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC
InChIKey: WBZYIHKKVZFASU-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 353.42, ALogP 3.19, HBA 5, HBD 1, PSA 65.38, QED 0.63
Compound (SMILES): COc1cc2c(cc1N=C(S)Nc1ccccc1C)oc1ccccc12
InChIKey: WNDYCXSHENABIC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.45, ALogP 5.93, HBA 3, HBD 2, PSA 46.76, QED 0.27
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccc(Cl)cc2)c(O)c1
InChIKey: RGLDSLCSFHQZTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.84, ALogP 4.71, HBA 5, HBD 2, PSA 81.26, QED 0.64
Compound (SMILES): CN(CCO)Cc1ncccc1O
InChIKey: UNAOAABHBPDLMI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 182.22, ALogP 0.21, HBA 4, HBD 2, PSA 56.59, QED 0.7
Compound (SMILES): Cc1cc(OCc2nnc(SCC(=O)OC3CCCCC3)o2)ccc1Cl
InChIKey: UMEOPHQQBSDQNG-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 396.9, ALogP 4.58, HBA 7, HBD 0, PSA 74.45, QED 0.5
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1sc(N)nc1C
InChIKey: WKMKYRJLSWOJLR-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 401.52, ALogP 3.56, HBA 9, HBD 1, PSA 95.92, QED 0.37
Compound (SMILES): COc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: UWLJJENTOJDKBN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.38, ALogP 3.29, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(ccn3CC)c2)CC1
InChIKey: QQFCUIQVAREYQX-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.54, ALogP 2.98, HBA 4, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2cc3ccccc3o2)C1
InChIKey: MDZQBHJKGFYGTD-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.46, ALogP 4.9, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): CN(c1ccccc1)c1nc(N2CCCC2)nc(-n2ccnc2)n1
InChIKey: BXSFUKRCGLOBQQ-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 321.39, ALogP 2.43, HBA 7, HBD 0, PSA 62.97, QED 0.74
Compound (SMILES): CNC(=O)Cn1c(C)cc(=O)c2cccc(OC)c21
InChIKey: PPNTYGWYNOBZOK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.29, ALogP 1.06, HBA 4, HBD 1, PSA 60.33, QED 0.9
Compound (SMILES): CCC[C@]12CN3C[C@](CCC)(CN(C1)C3c1ccccn1)C2=O
InChIKey: ZOOJXOYUCLIFLM-JLYLLQBASA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 85570 nM (pChEMBL 4.070000171661377)
Descriptors: MW 313.44, ALogP 2.87, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)Cc1ccco1
InChIKey: MPCCETUPHFFFHO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.47, ALogP 2.3, HBA 7, HBD 0, PSA 110.02, QED 0.52
Compound (SMILES): C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)O)ccc2c1=O
InChIKey: DILMTEWBBASNNP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.56, ALogP 3.46, HBA 6, HBD 2, PSA 101.29, QED 0.38
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCCCC(S(=O)(=O)c2ccccc2)C1=O
InChIKey: GNWRZVLXJYWOLB-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 375.42, ALogP 2.82, HBA 4, HBD 0, PSA 71.52, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1
InChIKey: DKAWBSCPXUCOLQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.59, ALogP 3.89, HBA 9, HBD 1, PSA 119.29, QED 0.39
Compound (SMILES): CCCCOc1ccc(NC(=O)c2cnc(C)cn2)cc1
InChIKey: WYMBCMGAUDNGLP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.35, ALogP 3.22, HBA 4, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): CCc1ccc2oc(-c3cc(N)cc(C)c3O)nc2c1
InChIKey: LRGNEIUCIHWGNW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.32, ALogP 3.65, HBA 4, HBD 2, PSA 72.28, QED 0.55
Compound (SMILES): CCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIKey: KHBGTTOYZDJXGK-VAWYXSNFSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 431.47, ALogP 2.1, HBA 6, HBD 3, PSA 130.67, QED 0.55
Compound (SMILES): COc1ccc(OC)c(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: LSWBKHUXRSCLQS-HNNXBMFYSA-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 344.37, ALogP 2.52, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): COc1ccc2nc(NC(=O)CSCc3c(C)noc3C)sc2c1
InChIKey: OZWCIIARAZWTJL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.46, ALogP 3.78, HBA 7, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)N1CCc2ccccc2C1
InChIKey: UUYYBFAJABHHEB-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.4, ALogP 4.33, HBA 5, HBD 1, PSA 63.3, QED 0.68
Compound (SMILES): Cc1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: LAIWQXNVFYLRQO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.35, ALogP 3.51, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)Cc2cccc3ccccc23)cc1
InChIKey: MIGACCBJUWPQIS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 4.14, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(OC(C)C)c(OC)c2)cc1
InChIKey: MJQIRMWVWTWMMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 3.91, HBA 5, HBD 1, PSA 73.86, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1[N+](=O)[O-]
InChIKey: MHAVIEIUVFJYNP-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 300.31, ALogP 3.47, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1C
InChIKey: BBICXZQLEGKWPG-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 308.35, ALogP 2.7, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)N1CCCC1
InChIKey: QJKYLUFBFUTOSK-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 362.5, ALogP 2.86, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cnn3c(C)c(Cc4ccc(C)cc4)c(C)nc23)CC1
InChIKey: ZZHBTIHHQZIVCR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.53, ALogP 3.16, HBA 6, HBD 0, PSA 80.04, QED 0.63
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C
InChIKey: SKZDAZGYRXDUAH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.46, ALogP 3.58, HBA 6, HBD 0, PSA 57.01, QED 0.72
Compound (SMILES): CCCOc1ccc(NC(=O)CCC(=O)NC(C)c2ccccc2)cc1
InChIKey: GXFHOEWQBTUNMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 354.45, ALogP 4.07, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)/C=C/c2ccco2)cc1S(=O)(=O)N(C)C
InChIKey: RDSHHPNECJKTNV-CMDGGOBGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.43, ALogP 2.03, HBA 6, HBD 1, PSA 105.92, QED 0.57
Compound (SMILES): CC(=O)C(Sc1nnnn1-c1ccccc1)C(C)=O
InChIKey: GJXNRUUKYNYVHN-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 276.32, ALogP 1.3, HBA 7, HBD 0, PSA 77.74, QED 0.6
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: QXOAARNYPYZJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.24, ALogP 4.56, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(=O)n(NC(=O)C(c3ccccc3)c3ccccc3)c(=S)[nH]c2c1
InChIKey: ISNPTKGGYIMYOT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.5, ALogP 3.75, HBA 6, HBD 2, PSA 93.19, QED 0.36
Compound (SMILES): COc1ccc(C=O)cc1Cn1cnc2c(cnn2C)c1=O
InChIKey: WVWAMYLXAWTJQY-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 298.3, ALogP 1, HBA 7, HBD 0, PSA 79.01, QED 0.67
Compound (SMILES): Cc1ccccc1-n1c(N)cc(=O)[nH]c1=S
InChIKey: GVBPHNROJVCVBR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.3, ALogP 1.79, HBA 4, HBD 2, PSA 63.81, QED 0.74
Compound (SMILES): C=C(C)C(O)/C=C/c1cccc(OC)c1
InChIKey: VYZGTIRXPSFICE-BQYQJAHWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 204.27, ALogP 2.65, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QAWXYGIIZFMCFN-RZBJZMOUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 575.73, ALogP 3.48, HBA 7, HBD 1, PSA 92.08, QED 0.29
Compound (SMILES): Cn1c(N)c(C(=O)CSc2nnc(NC3CCCCC3)s2)c(=O)n(C)c1=O
InChIKey: IXOVMWRSDDBEGI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.53, ALogP 1.24, HBA 11, HBD 2, PSA 124.9, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H]1c1ccc(Br)cc1
InChIKey: AUKAZWAZMPOWHQ-MHZLTWQESA-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 594.51, ALogP 5.62, HBA 8, HBD 1, PSA 81.62, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)NNC(=S)NC(=O)c1ccccc1C
InChIKey: AMTBDOUZBFTKHM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.46, ALogP 1.37, HBA 4, HBD 4, PSA 99.33, QED 0.47
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: QFNCGUSUHXCIDH-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 414.53, ALogP 4.43, HBA 4, HBD 1, PSA 75.71, QED 0.79