lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCCC3)c2C#N)cc1
InChIKey: JAKMBNUDCZLPEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.58, ALogP 4.69, HBA 6, HBD 1, PSA 106.8, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC(O)CC1
InChIKey: YCLQAAVUHAWJKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.24, ALogP 2.57, HBA 4, HBD 1, PSA 66.61, QED 0.67
Compound (SMILES): NC(=S)N1CCCc2ccccc21
InChIKey: HVAIRLQMYATCKN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 192.29, ALogP 1.68, HBA 1, HBD 1, PSA 29.26, QED 0.63
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCOCC1
InChIKey: HSFMETJHHSSNFA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.41, ALogP 4.22, HBA 7, HBD 0, PSA 74.03, QED 0.53
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1
InChIKey: NCBRALFCYSOUAF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 409.51, ALogP 4.43, HBA 6, HBD 1, PSA 73.34, QED 0.51
Compound (SMILES): C=CCSC1=N/C(=C\c2ccsc2)C(=O)S1
InChIKey: SZTGXTIRCQBOKL-TWGQIWQCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.4, ALogP 3.64, HBA 5, HBD 0, PSA 29.43, QED 0.62
Compound (SMILES): Br.c1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: XXNQBELYWFNZMB-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 286.4, ALogP 3.7, HBA 5, HBD 2, PSA 49.31, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(Br)o1
InChIKey: KDNCXUBWNOLREQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.65, ALogP 5.18, HBA 3, HBD 1, PSA 59.31, QED 0.61
Compound (SMILES): CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nnc(SCC)s1
InChIKey: SCMOUWJLZRDEGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.56, ALogP 4.1, HBA 8, HBD 1, PSA 101.49, QED 0.3
Compound (SMILES): COCCNC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIKey: QQFDHSUEKLOAIX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.24, ALogP 1.28, HBA 4, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: XDDQUFXRFQIJGQ-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 286.24, ALogP 2.03, HBA 6, HBD 0, PSA 99.4, QED 0.36
Compound (SMILES): Clc1cncc(Cl)c1NNc1c2ccccc2nc2ccccc12
InChIKey: ZPZZURAYIBANDA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.23, ALogP 5.53, HBA 4, HBD 2, PSA 49.84, QED 0.37
Compound (SMILES): CNc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: GGXGYHHFHCBDOO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.33, ALogP 3.85, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(Br)cc2)c1
InChIKey: HBWUGAAVWDYARF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.3, ALogP 4.11, HBA 7, HBD 0, PSA 79.65, QED 0.43
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1
InChIKey: YNXNLNLLNCEOAU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.59, ALogP 3.1, HBA 5, HBD 3, PSA 93.61, QED 0.33
Compound (SMILES): O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1C1CCCCC1
InChIKey: CRWCXXMAVSCOEM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.38, ALogP 2.56, HBA 6, HBD 2, PSA 85.35, QED 0.89
Compound (SMILES): CC(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIKey: JKZWUEPATKKPQE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.31, ALogP 2.65, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIKey: SGQLVCLFOJRZFW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.45, ALogP 3.06, HBA 4, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(S)=Nc3ccccc3)C2=O)cc1
InChIKey: LIDGBHHIDCUGNQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 547.68, ALogP 5.29, HBA 6, HBD 1, PSA 80.67, QED 0.15
Compound (SMILES): CN(C)P(=NC(=O)COc1ccc(Cl)cc1Cl)(N(C)C)N(C)C
InChIKey: NGANDKVLLNZOPT-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 381.24, ALogP 3.53, HBA 2, HBD 0, PSA 48.38, QED 0.71
Compound (SMILES): Cc1cc(OCC(=O)O/N=C(\N)Cc2cccs2)ccc1Br
InChIKey: CRDCQRNNFPGFBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.27, ALogP 3.26, HBA 5, HBD 1, PSA 73.91, QED 0.36
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(F)cc1F
InChIKey: CXYUQSSFXNKODV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.35, ALogP 4.04, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC1CCC(NCC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1.O=C(O)C(=O)O
InChIKey: TUUPNAGMYZOCAC-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 325.43, ALogP 1.44, HBA 4, HBD 3, PSA 101.29, QED 0.76
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1ccc2c(c1)OCO2
InChIKey: NFZLOAQFDKFCQT-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 299.37, ALogP 2.97, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)o2)cc1
InChIKey: IFILBHDDPOBAQB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.48, ALogP 1.9, HBA 10, HBD 2, PSA 132.13, QED 0.52
Compound (SMILES): Nc1nc2ccccc2n1C(=O)CCc1ccccc1
InChIKey: CTEXEILJCPZPHK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.32, ALogP 2.89, HBA 4, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): O=C(NCc1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: GEXKWUMRGDTAMQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.27, ALogP 3.06, HBA 3, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: PGDVPXHLSCLING-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.86, ALogP 3.65, HBA 4, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): O=C(CCCn1cc([N+](=O)[O-])cn1)NC1CCCCCC1
InChIKey: GNKGDKCMGZATGM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.36, ALogP 2.41, HBA 5, HBD 1, PSA 90.06, QED 0.5
Compound (SMILES): O=C(COCc1nc(O)c2ccccc2n1)NC1CCCC1
InChIKey: LANLQFWCDXYJHI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.35, ALogP 1.91, HBA 5, HBD 2, PSA 84.34, QED 0.88
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: DSVJJYOLAAQMDN-RMKNXTFCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.46, ALogP 2.99, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): CN(C)CCCn1c(SCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)nc2ccccc2c1=O
InChIKey: OBKLARTXYAMGCS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 558.53, ALogP 4.97, HBA 8, HBD 1, PSA 80.12, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIKey: VZVMYCSPUZTLRD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.28, ALogP 2.91, HBA 5, HBD 0, PSA 78.67, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(N/C=C(\C=O)c2nc3ccccc3o2)c1
InChIKey: GNRNJFUGLZNHPF-JLHYYAGUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.34, ALogP 3.44, HBA 5, HBD 2, PSA 84.23, QED 0.56
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)C1
InChIKey: PWKBDCIERNLGTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.56, ALogP 4.92, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCn1c(-c2ccccc2)cnc1S
InChIKey: PQMVYAZFMXJQOM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 204.3, ALogP 2.86, HBA 3, HBD 1, PSA 17.82, QED 0.74
Compound (SMILES): O=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GJVICDICBOISAR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.2, ALogP 3.53, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)on1
InChIKey: JJPIRCJMKRWFJD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.4, ALogP 2.01, HBA 9, HBD 1, PSA 107.96, QED 0.67
Compound (SMILES): CCc1ccc(OCC(=O)OC2CCS(=O)(=O)C2)cc1
InChIKey: NESKOHMBWLGKLW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.36, ALogP 1.36, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Oc1cc(-c2ccccc2)nc(SCc2ccc(F)cc2)n1
InChIKey: DTIQMRDGNSUULC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.37, ALogP 4.28, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): CCC(C)NCC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl
InChIKey: VXQNQPUDZRPCMP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.97, ALogP 3.88, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=C(NCCCn1ccnc1)c1noc2c1CCc1ccccc1-2
InChIKey: OFCDNSLTFZEDEM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.37, ALogP 2.46, HBA 5, HBD 1, PSA 72.95, QED 0.73
Compound (SMILES): CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1
InChIKey: UFQIPMUNOULXCA-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 432.57, ALogP 4.69, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): COC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1
InChIKey: RSIWXFIBHXYNFM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 276.29, ALogP 2.19, HBA 5, HBD 0, PSA 53.99, QED 0.79
Compound (SMILES): COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OC)cc2C)C1=O
InChIKey: KCORCAFLCLHSKE-IZZDOVSWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.33, ALogP 1.08, HBA 6, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C(C)N1CCC(C)CC1
InChIKey: NHAUEONHXDMATC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.45, ALogP 3.02, HBA 5, HBD 2, PSA 83.66, QED 0.79
Compound (SMILES): COc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIKey: GWHYOHAKQYBFIP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.33, ALogP 1.81, HBA 8, HBD 1, PSA 126.23, QED 0.43
Compound (SMILES): Cc1ccc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1C
InChIKey: FKFLKZKSNYWISP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.34, ALogP 2.45, HBA 6, HBD 1, PSA 117.05, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCc2ccccc21
InChIKey: UXBPHWJNNYAQPS-SOFGYWHQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.2, ALogP 4.6, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CNc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIKey: VDNHQWNTYVPQQL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 236.27, ALogP 1.05, HBA 5, HBD 2, PSA 70.44, QED 0.61
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)N(C)C)o2)cc1
InChIKey: QEYUTLMCHVMIDQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.36, ALogP 3.68, HBA 3, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2)c1
InChIKey: XILHDQPIUMONQG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.95, ALogP 4.83, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): CCOC(=O)C1C(=O)NC(SCC(N)=O)=C(C#N)C1c1ccccc1OCC
InChIKey: WBLNACKCVLIIFL-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 403.46, ALogP 1.43, HBA 7, HBD 2, PSA 131.51, QED 0.5
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1
InChIKey: XFFJOHLHQIRZMK-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 440.48, ALogP 3.26, HBA 6, HBD 1, PSA 94.17, QED 0.61
Compound (SMILES): O=C(NCCn1ccc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: RVTWDLCEZYWUCY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): O=C(/C=C/c1cc[n+](CC(=O)c2ccc3cccc4c3c2CC4)cc1)c1ccc2cccc3c2c1CC3.[Br-]
InChIKey: OJMHTYQOJQGAGB-OYXUYBEVSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.59, ALogP 6.26, HBA 2, HBD 0, PSA 38.02, QED 0.16
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: VTWOMHOCNVJPET-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.96, ALogP 4.53, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccccc1F
InChIKey: REOUSSGUTFKMAI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CSc1nc(SCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: GBNXURRPBVZGAJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.58, ALogP 3.92, HBA 7, HBD 0, PSA 38.25, QED 0.45
Compound (SMILES): O=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)C1=COCCO1
InChIKey: NKJZDWWHWWBAIB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.79, ALogP 4.47, HBA 5, HBD 1, PSA 73.86, QED 0.69
Compound (SMILES): NC(=NOC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc(Br)c1
InChIKey: ISDAHXPQTKZKAB-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.18, ALogP 2.76, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): O=c1cc(CNc2ccc(Br)cc2)nc2sccn12
InChIKey: RCKHQWYVODHOIN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.21, ALogP 3.13, HBA 5, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=O)cc1OC
InChIKey: BDXQLRJYFWOUNU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.42, ALogP 3.65, HBA 6, HBD 0, PSA 82.14, QED 0.44
Compound (SMILES): Br.Clc1ccc2nc(CN3CCCc4ccccc43)cn2c1
InChIKey: CARLSXVWFPWVJT-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 297.79, ALogP 3.94, HBA 3, HBD 0, PSA 20.54, QED 0.71
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1O
InChIKey: STASOQUPLLMZHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.74, ALogP 3.15, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C3(OCCCO3)c3ccccc32)c1
InChIKey: UZCSHZCAEXCBSD-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 323.39, ALogP 3.44, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Cc1cccnc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: RZGLZYIAEHMDHM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.61, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): COc1ccc2cc(C(=O)O)ccc2c1
InChIKey: YZBILXXOZFORFE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 202.21, ALogP 2.55, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCN(CC)c1nc(Nc2ccccc2)nc(Oc2ccc(O)nn2)n1
InChIKey: UECILUWABXUMHJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.39, ALogP 2.75, HBA 9, HBD 2, PSA 109.18, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1O
InChIKey: FSAPHBFDBNMQHD-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 328.41, ALogP 2.68, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccncc2)cc1
InChIKey: AHMMJVRGTIYAHZ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 361.47, ALogP 2.02, HBA 4, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): Cc1cccc(N2C(=O)c3ccc(Br)cc3C2=O)n1
InChIKey: SAZGBLHGKDWUFG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.14, ALogP 2.95, HBA 3, HBD 0, PSA 50.27, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)NCc2cn3ccsc3n2)cc1
InChIKey: JBYXFSKFYVSZAQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.37, ALogP 2.26, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC
InChIKey: GHFPSJBDOMRIEH-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 483.61, ALogP 2.69, HBA 8, HBD 1, PSA 89.05, QED 0.55
Compound (SMILES): C=CCNS(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N
InChIKey: PEUPCNYSPPZDRX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.76, ALogP 1.69, HBA 4, HBD 1, PSA 82.85, QED 0.85
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: FVHPVRJOGVLGHY-ONEGZZNKSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 374.7, ALogP 3.54, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): CC1CCc2c(sc3ncn(CC(=O)N=Nc4c(O)[nH]c5ccccc45)c(=O)c23)C1
InChIKey: FDXCBMAWQBWMPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.48, ALogP 4.08, HBA 7, HBD 2, PSA 112.7, QED 0.49
Compound (SMILES): COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: CSLBIJXJOZQBMZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.5, ALogP 2.67, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): CCOc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
InChIKey: NJQFVNLYKBXBNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.44, ALogP 2.9, HBA 6, HBD 1, PSA 77.68, QED 0.78
Compound (SMILES): Cc1c(-c2ccnc3cc(C(=O)O)nn23)cnn1C
InChIKey: ZKGJXIZZNSDXSY-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 257.25, ALogP 1.14, HBA 6, HBD 1, PSA 85.31, QED 0.74
Compound (SMILES): CN(c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1)C1CCCCC1
InChIKey: QWLQYXBHOYOBQL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.49, ALogP 2.09, HBA 8, HBD 0, PSA 82.13, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(C(C)(C)C)cc3)s2)CC1
InChIKey: VSIBDRHENNWCPD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.56, ALogP 5.01, HBA 6, HBD 0, PSA 51.66, QED 0.64
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NC1CCS(=O)(=O)C1
InChIKey: QERZDFNNLHGKNY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.19, ALogP -0.15, HBA 6, HBD 1, PSA 98.13, QED 0.83
Compound (SMILES): COCCCNC(=O)CSc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N
InChIKey: KYEGPZNLJCJVFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.48, ALogP 0.51, HBA 10, HBD 2, PSA 125.54, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nc(NCC3CCCO3)n2)cc1
InChIKey: POEJNBCTRBLOCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 3.98, HBA 4, HBD 1, PSA 47.04, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)no1
InChIKey: AAPGGKLFVOWVRS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.77, ALogP 4.37, HBA 5, HBD 1, PSA 77.5, QED 0.74
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIKey: XBMAMEIOODCOIC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.94, ALogP 4.78, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1
InChIKey: CVYNROFAIGVRGP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 58.44, QED 0.62
Compound (SMILES): Cc1ccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1
InChIKey: YFDPXMOQHOLGFF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.58, ALogP 3.69, HBA 7, HBD 2, PSA 108.52, QED 0.44