lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.COc1ccc(-c2cn3cc(Cl)ccc3n2)cc1OC
InChIKey: WYROTFKREQUJHY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.73, ALogP 3.67, HBA 4, HBD 0, PSA 35.76, QED 0.74
Compound (SMILES): Cc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1
InChIKey: FKUSLDLBEPSFHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.5, ALogP 3.29, HBA 8, HBD 1, PSA 94.07, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccccc4Cl)n3)c2c1
InChIKey: FVYDRNYYOOKZSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 4.94, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QBNZBMVRFYREHK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Fluorescence Polarization Assay: PDE activity was measured using the IMAP fluorescence polarization assay (Molecular Devices) in which binding of hydrolyzed cyclic nucleotide substrate to immobilized metal coordination complexes increases fluorescence polarization (FP). Tetramethylrhodamine (TAMRA)-cGMP and fluorescein-cAMP were used as substrates, each at final concentration of 50 nmol/L. The PDE assay was done according to the manufacturer's specifications using either whole cell lysates or recombinant enzymes. FP was measured at excitation, emission wavelengths of either 530,590 nm for TAMRA-cGMP or 485,530 nm for fluorescein-cAMP using a Synergy4 (Biotek) microplate reader.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 407.5, ALogP 3.7, HBA 5, HBD 1, PSA 84.99, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)o1
InChIKey: ATIWCCLZIOZFAM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.13, ALogP 3.73, HBA 2, HBD 1, PSA 50.44, QED 0.93
Compound (SMILES): Cc1sc(NC(=O)c2ccc(Cl)s2)c(C(N)=O)c1C
InChIKey: BFCDSWDRSWYOSX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.82, ALogP 3.43, HBA 4, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: PPATVQDTOMFVOG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.34, ALogP 2.5, HBA 6, HBD 0, PSA 86.22, QED 0.59
Compound (SMILES): CCCCN=C(S)NNC(=O)CCn1nc(C)c(Br)c1C
InChIKey: AJROVUWRGYOUKB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.32, ALogP 2.36, HBA 4, HBD 3, PSA 71.31, QED 0.23
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)sc2n1
InChIKey: IKEJORUOOGOBMU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 347.83, ALogP 3.37, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CCn1c(N)c(C(=O)NCC2CCCO2)sc1=S
InChIKey: SZEPUGTVRSZVMX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.41, ALogP 1.79, HBA 6, HBD 2, PSA 69.28, QED 0.83
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(O)c3n2)ccc1O
InChIKey: XXHVBSAGSCILQX-VMPITWQZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.32, ALogP 3.83, HBA 4, HBD 2, PSA 62.58, QED 0.77
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: VWWCYLFQRDHEIT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.35, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)c1cnccn1)c1ccccc1
InChIKey: QFPMKMAXWHAHSC-JUCUOUSCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.57, ALogP 5.4, HBA 4, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1C1CCCCC1
InChIKey: RCUHKPVJTMSGQZ-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 270.33, ALogP 3.14, HBA 4, HBD 2, PSA 79.27, QED 0.82
Compound (SMILES): Fc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1
InChIKey: SICQCMIBKCSAIU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 3.76, HBA 6, HBD 0, PSA 51.89, QED 0.65
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: PZYGBNWKMLSUMJ-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 3.3, HBA 8, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): Nc1nnc(-c2cc3ccccc3oc2=O)s1
InChIKey: IQIZHKBAWQQCFS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.26, ALogP 1.89, HBA 6, HBD 1, PSA 82.01, QED 0.66
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCC1CCC(C(=O)O)CC1
InChIKey: NVIWNXPQHBCMDR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.38, ALogP 2.05, HBA 5, HBD 3, PSA 116.84, QED 0.7
Compound (SMILES): CC(=O)c1cc2c(O)c(O)ccc2o1
InChIKey: WYJZNQIVRNPORS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 192.17, ALogP 2.05, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3cc(Br)ccc3n2)o1
InChIKey: QCFMZXFBNPNPJD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.3, ALogP 4.4, HBA 5, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccon1
InChIKey: QRLQJYYKGIGXHI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.31, ALogP 2.66, HBA 5, HBD 1, PSA 64.36, QED 0.86
Compound (SMILES): Cc1[nH]c2ccccc2c1C(C#N)(C#N)C1C(=O)c2ccccc2C1=O
InChIKey: STVUWNZRVYWDSV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2578 nM (pChEMBL 5.590000152587891)
Descriptors: MW 339.35, ALogP 3.46, HBA 4, HBD 1, PSA 97.51, QED 0.72
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CCCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: URVLSDOYMWBFID-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 558.43, ALogP 4.23, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc21
InChIKey: BKZOIKUBPIWBKV-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 331.44, ALogP 4.17, HBA 5, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccco1
InChIKey: JKTNVICARSIWED-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.68, ALogP 3.24, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): NNC(=O)c1cc2ccccc2cc1O
InChIKey: FDNAQCWUERCJBK-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 7017 nM (pChEMBL 5.150000095367432)
Descriptors: MW 202.21, ALogP 1.15, HBA 3, HBD 3, PSA 75.35, QED 0.37
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2
InChIKey: XGHUJWTXGMRXEL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.44, ALogP 2.74, HBA 6, HBD 2, PSA 94.46, QED 0.66
Compound (SMILES): O=C(O)CSc1nc(-c2ccc(Cl)cc2)nc2c1oc1ccccc12
InChIKey: HFVNNRWQEUJIFN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.82, ALogP 4.87, HBA 5, HBD 1, PSA 76.22, QED 0.41
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C/C=C/Nc2ccccc2)SC1=S
InChIKey: SCCZIMZZRQKUKC-BHMUNWMQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.5, ALogP 4.71, HBA 4, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CCn1c(SCc2ccccc2Cl)nc2ccccc21
InChIKey: AJGFJKPEPAPHEW-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 302.83, ALogP 5, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3)c12
InChIKey: HIPMWEIBNDUPSH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.41, ALogP 3.03, HBA 8, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): O=C(NCc1ccco1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: CJGXFHQJQPWRRG-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 393.35, ALogP 3.39, HBA 7, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: WKNFADCGOAHBPG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.31, ALogP 2.68, HBA 2, HBD 2, PSA 39.26, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(C)N2
InChIKey: UAPDELYIMLZCAF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.75, ALogP 2.81, HBA 5, HBD 2, PSA 71.84, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc3cccnc23)cc1
InChIKey: FGIJPZDUXLSZJI-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.33, ALogP 3.89, HBA 3, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O
InChIKey: ZFHWEWJDCFGRBO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.42, ALogP 4.49, HBA 4, HBD 2, PSA 50.08, QED 0.63
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): Cc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: OVKDKTRSYHUXNE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.51, ALogP 5.92, HBA 3, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Cl)cc1)C1C(=O)c3ccccc3C1=N2
InChIKey: HDDXEITYHLPDCF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 4.75, HBA 3, HBD 0, PSA 46.5, QED 0.74
Compound (SMILES): O=C(/C=C/Nc1ccccc1F)c1ccc(Br)cc1
InChIKey: NTXJZQOYBQSUBF-MDZDMXLPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 74506 nM (pChEMBL 4.130000114440918)
Descriptors: MW 320.16, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Clc1ccc(/C=C/c2nc3ccccc3[nH]2)c(Cl)c1
InChIKey: ZUMIBXPTGMOQDK-SOFGYWHQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.17, ALogP 5.04, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2nc1O
InChIKey: VZYJEMXYCBICQL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 3.14, HBA 10, HBD 1, PSA 107.65, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: MMCCNWDRAXHBEG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.12, ALogP 3.3, HBA 3, HBD 1, PSA 51.47, QED 0.95
Compound (SMILES): c1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1
InChIKey: RVWAKGRFWFNZQF-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 291.31, ALogP 3.02, HBA 6, HBD 1, PSA 68.77, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314
InChIKey: WIYUZYBFCWCCQJ-JTMVAAEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-NJDAHSKKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: XUMBGCZVZULYKW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 332.41, ALogP 3.79, HBA 6, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: LPLHISIAAPYRSG-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  25320 nM (pChEMBL 4.5970001220703125)
Descriptors: MW 298.39, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)c(O)nc2cc1OC
InChIKey: PTTFOMLOGOQYCE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.55, ALogP 3.92, HBA 10, HBD 1, PSA 111.56, QED 0.38
Compound (SMILES): CCc1nnc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)s1
InChIKey: BYNBYSXFLMGCQK-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 373.51, ALogP 3.81, HBA 7, HBD 2, PSA 93.79, QED 0.68
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccc(F)cc2)c1
InChIKey: HNBIAQXDNPUYTF-FGZHOGPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.43, ALogP 4.5, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): Cc1nc2cc(N3CCCCC3)c(NC(=O)c3cccnc3)cc2c(=O)n1Cc1ccccc1
InChIKey: MTVKCPKOKLLYCE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 453.55, ALogP 4.39, HBA 6, HBD 1, PSA 80.12, QED 0.48
Compound (SMILES): C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N\N=C2/CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@@H]2O8)CC[C@]3(O)[C@@H]1C5
InChIKey: AJPSBXJNFJCCBI-PZQVLSSCSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 650.78, ALogP 3.28, HBA 10, HBD 4, PSA 130.58, QED 0.29
Compound (SMILES): Cc1ccc(CSc2nc(O)c3c(n2)CCC3)cc1
InChIKey: SEZPRMPVJMVCBV-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin) using bupropion substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 272.37, ALogP 3.27, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1CC
InChIKey: LHEPIWXZPHSQBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.27, ALogP 4.4, HBA 5, HBD 1, PSA 68.54, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: UFFCTWJAUYAWNT-YTCPBCGMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.55, ALogP 5.2, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21
InChIKey: COBBNRKBTCBWQP-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 279.3, ALogP 2.93, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC
InChIKey: HVRDEPLCFBDXSG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 621 ]
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 362.33, ALogP 2.58, HBA 6, HBD 0, PSA 78.38, QED 0.78
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: HZYOUKHXCBYDBT-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 369.83, ALogP 5.34, HBA 6, HBD 0, PSA 64.95, QED 0.44
Compound (SMILES): CCCCCCC/C=C\CCCCCCCCC(=O)O
InChIKey: QXJSBBXBKPUZAA-HJWRWDBZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): Cc1ccc(CCNC(=O)c2coc3nc4ccccc4nc23)cc1
InChIKey: VDPUFKSZYULOEQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.38, ALogP 3.66, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1
InChIKey: IGELAJYEOYKEOS-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1nc2c(O)cccn2c2c1c(O)nc1ccccc12
InChIKey: JVMCRRNTQIVVCR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.25, ALogP 1.81, HBA 6, HBD 2, PSA 87.72, QED 0.48
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: OQXGEGPDPXAQRC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.57, ALogP 1.91, HBA 8, HBD 0, PSA 81.08, QED 0.59
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)N4CCOCC4)nc3)[nH]c2cc1C
InChIKey: XSXGAMUNZJYUDB-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 382.49, ALogP 3.19, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: QXRVNDCFCHMEAR-XDHOZWIPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1784, AID2126, AID2135, AID2140, AID2682, AID2686, AID435024, AID435027, AID449726, AID449727, AID488869, AID488871, AID488884]
Measurement: IC50 = 8615.61 nM (pChEMBL 5.070000171661377)
Descriptors: MW 432.86, ALogP 5.16, HBA 4, HBD 2, PSA 99.42, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)[N-]C2=C([n+]3ccn(CCC(C)C)c3)C(=O)c3ccccc3C2=O)cc1
InChIKey: YCGPEXYEZIEOKG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 463.56, ALogP 4.14, HBA 5, HBD 0, PSA 91.19, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1
InChIKey: NMLOLMOZTQCQJF-PXNMLYILSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 468.29, ALogP 3.57, HBA 7, HBD 1, PSA 97.7, QED 0.44
Compound (SMILES): CC1(C)CC(C(CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccc(F)cc2)CCO1
InChIKey: ZPUAFDXIOKZSHO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5141 nM (pChEMBL 5.289999961853027)
Descriptors: MW 449.57, ALogP 6.44, HBA 3, HBD 0, PSA 42.68, QED 0.4
Compound (SMILES): COc1ccc(Nc2nc(N3CCCCC3)nc3ccccc23)c(OC)c1
InChIKey: LGDUDVWTXMUQAW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.45, ALogP 4.38, HBA 6, HBD 1, PSA 59.51, QED 0.72
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C(F)(F)F)nc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CFYTWUSWOHHHLA-RZLLJLAESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 656.71, ALogP 5.75, HBA 6, HBD 0, PSA 84.74, QED 0.24
Compound (SMILES): Nc1cccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)c1
InChIKey: DHCYVVUEEQUHKM-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 519.25, ALogP 4.94, HBA 7, HBD 2, PSA 95.18, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2c(CN(CC(C)C)CC(C)C)c(O)ccc12
InChIKey: NYWKKCSHKDEUOA-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 = 74050 nM (pChEMBL 4.130000114440918)
Descriptors: MW 317.43, ALogP 3.92, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: GWDNDNTTXIIXRS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3cccnc3)c2c1
InChIKey: YWDXTTPFBYGPIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): CC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: DJYPPKXJBSHHDF-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 287.75, ALogP 3.29, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)c1
InChIKey: UCFKRZQSCSCSKJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.44, ALogP 4.26, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1
InChIKey: JSRBYKGVZBHYQU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.38, ALogP 2.88, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): COc1ccc(C2=C(CN(C)C)C(c3ccccc3)c3ccccc3O2)cc1.Cl
InChIKey: FRKZUJDIVDJLRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 5.19, HBA 3, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): Fc1ccc(Br)cc1C1C=C(c2ccc(Br)s2)Nc2ncnn21
InChIKey: AIGPQSVZUISQKQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.14, ALogP 5.06, HBA 5, HBD 1, PSA 42.74, QED 0.59
Compound (SMILES): O=Nc1c2[nH]c3ccccc3[n+]([O-])c-2c2ccccc12
InChIKey: FGPNGERSNAXZQI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.26, ALogP 3.46, HBA 3, HBD 1, PSA 72.16, QED 0.32
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(F)cccc4s3)sc2c1
InChIKey: NTBSUCRASDUTRD-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 319.36, ALogP 4.93, HBA 5, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): O=C1c2cccc3c(Nc4ccccc4Cl)c([N+](=O)[O-])cc(c23)C(=O)N1CCO
InChIKey: DMCHARZXDWZKSS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.8, ALogP 3.73, HBA 6, HBD 2, PSA 112.78, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1O
InChIKey: FONHTANVJZLRTJ-SOFGYWHQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  20230 nM (pChEMBL 4.693999767303467)
Descriptors: MW 299.28, ALogP 1.77, HBA 5, HBD 4, PSA 106.86, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccncc3)cc(C(=O)NCc3ccco3)c12
InChIKey: LXASIAIBWLPPPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 4.31, HBA 6, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIKey: JBIWCJUYHHGXTC-VTUQJDIOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP -0.35, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): O=C(C[S+]([O-])c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1
InChIKey: DWRLEMDHSFGCKK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 373.31, ALogP 3.33, HBA 5, HBD 0, PSA 92.5, QED 0.26
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: MSDMSQHOLOYMKR-QMRLHJCVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 600.77, ALogP 6.69, HBA 8, HBD 1, PSA 88.66, QED 0.13
Compound (SMILES): Cc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: WGMBQYIBNHRLRP-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 16251 nM (pChEMBL 4.789999961853027)
Descriptors: MW 332.43, ALogP 3.15, HBA 5, HBD 1, PSA 97.39, QED 0.85
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)Nc3ccc(-c4nc5cccnc5s4)cc3)cc2s1
InChIKey: MDIUHSXLUNWCLE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.56, ALogP 5.08, HBA 7, HBD 1, PSA 84.84, QED 0.42
Compound (SMILES): N#Cc1c(NC(=O)C(F)(F)F)sc2c3c(=O)c4ccccc4c(=O)c=3oc3ccccc3c12
InChIKey: YVHLTFVHTRFJQO-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.4, ALogP 4.62, HBA 6, HBD 1, PSA 100.17, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIKey: BRBNNTPMPPOLCQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.84, ALogP 4.94, HBA 4, HBD 1, PSA 71.26, QED 0.68