lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(=S)nc2ccccn21)N1CCc2ccccc2C1
InChIKey: HEUVJNBEEFBWSS-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 324.41, ALogP 2.45, HBA 5, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: ADHQLIGSIQGNBW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.26, ALogP 3.4, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(N3CCCCC3C)c12
InChIKey: OWFSMYUADCOWLZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.38, ALogP 3.08, HBA 5, HBD 1, PSA 66.32, QED 0.92
Compound (SMILES): c1cc2ccc3ccc(CN4CCOCC4)c4ccc(c1)c2c34
InChIKey: LWHZXTWETGZAPA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.39, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): O=C(CSc1nnc2ccccn12)Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: LYUKCOVHAIQWDH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.52, ALogP 4.74, HBA 7, HBD 1, PSA 72.18, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc32)cc1
InChIKey: LHYBNVZXOKGQBX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 517.61, ALogP 4.58, HBA 7, HBD 2, PSA 90.82, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(OC3CSC3)cc2)c1
InChIKey: HKTUZGYBRYCWKD-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 299.4, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NC3CCS(=O)(=O)C3)n2)cc1C
InChIKey: MADXESLRZDMEKU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.61, ALogP 3.55, HBA 6, HBD 1, PSA 81.06, QED 0.58
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1
InChIKey: WPJVQVKEGZOOOJ-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 294.38, ALogP 3.74, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIKey: CHCUHZNAABIBMV-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 411.5, ALogP 5.29, HBA 3, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): COc1ccc2c(Sc3ccc(C)cc3)c(C(=O)NC(C)c3ccccc3)[nH]c2c1
InChIKey: SEVBOBSFGHQKDC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.55, ALogP 6.13, HBA 3, HBD 2, PSA 54.12, QED 0.4
Compound (SMILES): Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)N2CCOCC2)c(C)c1
InChIKey: GIYYXGAJSNKQPG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.55, ALogP 3.68, HBA 6, HBD 0, PSA 56.59, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1S(=O)(=O)N(C)C
InChIKey: MJXHSOYDCGEGQO-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 387.51, ALogP 2.24, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ncc(C)s2)cc1
InChIKey: NWUFADSDOHFLRX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.4, ALogP 3.49, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(CCN1CCOCC1)Nc1c(O)nc2ccc(Br)cc2c1-c1ccccc1
InChIKey: YTHFFUVZEDOCFC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 93910 nM (pChEMBL 4.03000020980835)
Descriptors: MW 456.34, ALogP 4.03, HBA 5, HBD 2, PSA 74.69, QED 0.61
Compound (SMILES): Cc1nn(C)cc1CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MAVMBZVYYJEPDD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.42, ALogP 2.5, HBA 3, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): Cc1nc(N)c(Br)c(C)c1Br
InChIKey: CPQZUZPWNKOMCC-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 279.96, ALogP 2.81, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)NCC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: HHKJYRCCFGWXMT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.95, ALogP 3.53, HBA 6, HBD 1, PSA 118.85, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)ON=C(N)c2ccc(C(F)(F)F)cn2)cc1
InChIKey: JDBFIVBYRGNWOL-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 323.27, ALogP 2.89, HBA 4, HBD 1, PSA 77.57, QED 0.41
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)NC1CCCc2ccccc21
InChIKey: VDKITUKOQQPEDK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.89, ALogP 4.5, HBA 3, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CCOc1ccccc1N=C(S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIKey: NHHQLSZIODZLFW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.69, ALogP 5.27, HBA 3, HBD 3, PSA 65.96, QED 0.3
Compound (SMILES): O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1
InChIKey: PINMPMJWIPJTKZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.5, ALogP 3.96, HBA 6, HBD 1, PSA 68.02, QED 0.42
Compound (SMILES): COCCCN(C(S)=Nc1cccc(Cl)c1)C(C)c1ccncc1
InChIKey: DLKPJVHDHSJTNE-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.91, ALogP 4.75, HBA 3, HBD 1, PSA 37.72, QED 0.33
Compound (SMILES): C=CC(COCc1ccccc1)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1Br
InChIKey: XFYINJSHGUIBQD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 516.46, ALogP 5.42, HBA 4, HBD 0, PSA 55.84, QED 0.32
Compound (SMILES): COc1ccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c(OC)c1
InChIKey: AVBLVWXHCQDEDT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.5, ALogP 2.31, HBA 9, HBD 0, PSA 83.52, QED 0.45
Compound (SMILES): COc1ccccc1CN(C)C(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: KGSCTGMRSRUDTD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.36, ALogP 1.95, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): CCCNC(=O)Nc1nc2ccccc2s1
InChIKey: XYONTECNGQBAIV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 235.31, ALogP 2.83, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): Cc1cc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1.Cl
InChIKey: MPCLSHFPSSHHPE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.72, ALogP 4.62, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCCc1nnc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)s1
InChIKey: PLGLDTVSBHQUMD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.42, ALogP 2.51, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): Br.CC(=O)NNc1nc(-c2ccccc2)cs1
InChIKey: JNHHXBDSHUEQCL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.3, ALogP 2.27, HBA 4, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc(Br)cc2)cn1
InChIKey: GXADWJUQANZOMH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5580.5 nM (pChEMBL 5.25)
Descriptors: MW 301.17, ALogP 2.19, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): CC(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
InChIKey: UHPJXFILCVAJDY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.49, ALogP 2.48, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)c1C
InChIKey: WPEFFUQWYVUZHA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.47, ALogP 4.65, HBA 3, HBD 2, PSA 74.85, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)sc3c2)CC1
InChIKey: SDBUPUWHLDZUDL-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 348.43, ALogP 2.91, HBA 5, HBD 1, PSA 74.77, QED 0.91
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1
InChIKey: ZPKCREQAQPUNIO-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 287.36, ALogP 3.76, HBA 3, HBD 1, PSA 51.46, QED 0.88
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1
InChIKey: SOKBZWRCQMGSKR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 486.62, ALogP 4.34, HBA 7, HBD 1, PSA 105.4, QED 0.5
Compound (SMILES): COc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N(C)C)o1
InChIKey: FYRGJEYRGMYGDU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.86, ALogP 3.9, HBA 6, HBD 0, PSA 72.64, QED 0.66
Compound (SMILES): Cc1oc2ccc(OS(C)(=O)=O)cc2c1C(=O)OC(C)C
InChIKey: BHENFRIVAIVCFB-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 312.34, ALogP 2.64, HBA 6, HBD 0, PSA 82.81, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIKey: VLLYOPWHMGRPFM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.48, ALogP 3.09, HBA 5, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: XMPXOPDQCMVCGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.49, ALogP 3.56, HBA 2, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: CKHDUNVCHOENRM-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 484.02, ALogP 4.27, HBA 4, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@H]4CC[C@@H]23)cc1
InChIKey: PKJVNUYZUVSXDP-VEMBJJGASA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 565.58, ALogP 1.96, HBA 10, HBD 3, PSA 156.22, QED 0.35
Compound (SMILES): Cc1occc1C(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: XCTQELBEMMZUKR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.32, ALogP 2.75, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): N#CCSc1sc(C#N)c(NC(=O)Cc2ccccc2)c1-c1ccccc1
InChIKey: QDMPSMVTOCCVGU-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 389.51, ALogP 5.08, HBA 5, HBD 1, PSA 76.68, QED 0.6
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCN3CCCC3C2)c1
InChIKey: PJOZXWARRPIHPM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.42, ALogP 1.17, HBA 5, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): CCCC[C@]12Cc3c(ccc4ccccc34)[C@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O
InChIKey: RHQFOKAZXDDBGQ-BDYUSTAISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.47, ALogP 5.7, HBA 4, HBD 0, PSA 52.6, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1
InChIKey: XQNKEFPXJRALFI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.24, ALogP 4.8, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccccc2)c2ccccc21)C(C)C
InChIKey: WWNHPFHWAIUFGQ-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 455.58, ALogP 3.7, HBA 5, HBD 1, PSA 88.48, QED 0.56
Compound (SMILES): OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: WQZGKKKJIJFFOK-JFNONXLTSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 180.16, ALogP -3.22, HBA 6, HBD 5, PSA 110.38, QED 0.29
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1cccc(Br)c1)N2
InChIKey: QCNOBNTVXALUQJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.44, ALogP 3.57, HBA 5, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): COc1ccccc1OCc1nc(C#N)c(NCc2ccc(C)cc2)o1
InChIKey: JMIURZFZVOTHOX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.39, ALogP 4.05, HBA 6, HBD 1, PSA 80.31, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1cccc(Br)c1
InChIKey: MBQLHGOXZJLWOG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.29, ALogP 3.89, HBA 4, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): Cn1c(SCC(=O)N2CCCc3ccccc32)nc2cccnc21
InChIKey: WIBJCSJMPSHSPS-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 338.44, ALogP 3.04, HBA 5, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): CCCCN=C(S)Nc1ccc2c[nH]nc2c1
InChIKey: DSBZOUZBEMMXKG-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 75580 nM (pChEMBL 4.119999885559082)
Descriptors: MW 248.35, ALogP 3.06, HBA 2, HBD 3, PSA 53.07, QED 0.34
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1C(=O)O
InChIKey: HFWQABYFINSMAW-WJDWOHSUSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 446.94, ALogP 4.27, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIKey: DCVFEYXHYOXRRO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.43, ALogP 2.96, HBA 6, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIKey: MUQJXKOMDAZRPE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.6, ALogP 4.49, HBA 6, HBD 1, PSA 92.78, QED 0.52
Compound (SMILES): COCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIKey: JQCVMQDNIPZPQR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.37, ALogP 2.89, HBA 5, HBD 1, PSA 68.52, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: BIEBYLJZXQGHFD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.31, ALogP 2.57, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCC1)cn2C
InChIKey: XJFRFLJHRGLXCH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 488.65, ALogP 2.71, HBA 6, HBD 1, PSA 91.72, QED 0.58
Compound (SMILES): COC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIKey: HSLJIOGNIIZZOF-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 267.29, ALogP 2.27, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1
InChIKey: SZQHBRHLKJOHEK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.36, ALogP 3.29, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: ISMBHJPYMAQLNS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.39, ALogP 4.76, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): C=C(C)C(=O)OCC(C)C
InChIKey: RUMACXVDVNRZJZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 142.2, ALogP 1.76, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCCO)ncnc32)c1
InChIKey: ZNKLKKNFEZGRIL-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 283.34, ALogP 1.92, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: PWAJOQMAZBVOOC-DHZHZOJOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.94, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2OC(=O)CCC1CCCC1
InChIKey: UOACKFBJUYNSLK-AMWBNRJOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.57, ALogP 6.13, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CCOC(=O)Cn1c(C)c(C#N)c2ccccc21
InChIKey: CEXYXJGEVXODRJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 242.28, ALogP 2.38, HBA 4, HBD 0, PSA 55.02, QED 0.78
Compound (SMILES): O=S(=O)(c1cccs1)n1nnc2ccccc21
InChIKey: LIOONDNEXQNNPQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.32, ALogP 1.73, HBA 6, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): O=C1NC(=S)NC(=O)C1C/C=C/c1ccccc1
InChIKey: KMYMEJWHTJDINQ-QPJJXVBHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.32, ALogP 1.24, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): O=C(C(=O)N1CCN(c2ccccc2Cl)CC1)c1c[nH]c2ccccc12
InChIKey: CSJNEYKGKJLCDS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.84, ALogP 3.35, HBA 3, HBD 1, PSA 56.41, QED 0.57
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccoc1C
InChIKey: UFWURTWTBQCGDH-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 400.46, ALogP 3.38, HBA 8, HBD 1, PSA 99.25, QED 0.48
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)s1
InChIKey: UKRYSXLSWSVBHE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.8, ALogP 4.27, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): O=C1C(=O)N(C/C=C/c2ccccc2)c2ccccc21
InChIKey: OJMNUQNZECRSCJ-RMKNXTFCSA-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 263.3, ALogP 2.93, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(F)cc1
InChIKey: MCBLHLZVHPDMOV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.42, ALogP 5.14, HBA 5, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): COc1cccc(OC)c1C(=O)NN1CCCCC1
InChIKey: FKNAUQVQPCVJRO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.32, ALogP 1.83, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)cc1
InChIKey: YJZHQIMBLUPUCS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.57, ALogP 5.19, HBA 4, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): COCCN1C(=O)c2ccccc2C(C(=O)NCCN(C)C)C1c1ccc(F)cc1
InChIKey: AQSGOOFHJWXOPI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.49, ALogP 2.43, HBA 4, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1
InChIKey: AFKFUBALTAKYJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.49, ALogP 2.13, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: NJKXCECKMAPPHS-ZRDIBKRKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 368.46, ALogP 4.52, HBA 6, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(c3ccccc3)c3nnnn3C(C)(C)C)CC2)c1C
InChIKey: FBIJPBLKGNNQOP-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 404.56, ALogP 3.96, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccco1
InChIKey: YOQPDXMPNGKUIA-HUKVCQRGSA-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 265.27, ALogP 3.29, HBA 4, HBD 0, PSA 51.8, QED 0.63
Compound (SMILES): Cc1cccc(-c2ncc(S(=O)(=O)C(C)(C)C)c(N)n2)c1
InChIKey: XLNPSXWMJVBIAX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.4, ALogP 2.61, HBA 5, HBD 1, PSA 85.94, QED 0.92
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)n1
InChIKey: UVMVZXKOSAMHAM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.31, ALogP 4.39, HBA 3, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1cccc(COc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: DHHZLWYEZDBACT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C-BHQ1)-3' as substrate measured every 1 min by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): CSCCC(Nc1nc2ccccc2s1)C(=O)O
InChIKey: WQBVDLYLCFPUNZ-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 282.39, ALogP 2.91, HBA 5, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): CCCn1c(O)nnc1SCc1cc(=O)oc2ccc3ccccc3c12
InChIKey: BBFYSXCUUYHOGJ-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 367.43, ALogP 3.95, HBA 7, HBD 1, PSA 81.15, QED 0.33
Compound (SMILES): Cc1ccnc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: RHYNLNMKHHGIKE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.38, ALogP 4.24, HBA 2, HBD 1, PSA 41.99, QED 0.78