lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2nnc(SC/C=C/c3ccccc3)n2N)cc(OC)c1OC
InChIKey: KGDYLPDROZJSPT-JXMROGBWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 398.49, ALogP 3.49, HBA 8, HBD 1, PSA 84.42, QED 0.46
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: AAAZRMGPBSWFDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 476.5, ALogP 1.81, HBA 6, HBD 2, PSA 112.81, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: PBLHHUUKZMZXRR-UHFFFAOYSA-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  35800 nM (pChEMBL 4.446000099182129)
Descriptors: MW 368.46, ALogP 3.06, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): COc1cc2c(cc1NC(=O)C(Cl)Cl)-c1ccc(NC(=O)C(Cl)Cl)cc1C2
InChIKey: KZWCRASEVNKSPS-UHFFFAOYSA-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  58400 nM (pChEMBL 4.234000205993652)
Descriptors: MW 448.13, ALogP 4.75, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(C#Cc3cncn3C)c2c1
InChIKey: ASLAHLVKUVGYIQ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.47, ALogP 4.72, HBA 5, HBD 0, PSA 36.28, QED 0.49
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2c(c1)C(NC(=O)C(F)(F)F)c1ccccc1-2
InChIKey: BJQXVKYWKJCRCC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 372.3, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2cccc(Cl)c2)c2ccccc21
InChIKey: ALLXDFALYXWCMS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 370.84, ALogP 3.99, HBA 4, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MZTUDDKHXSNMNQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 1.91, HBA 7, HBD 1, PSA 77.32, QED 0.8
Compound (SMILES): CC(C)=CCCC(C)CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1
InChIKey: PQQSODSHSPUXBC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 386.58, ALogP 5.03, HBA 4, HBD 1, PSA 50.16, QED 0.64
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)C1CCCCC1
InChIKey: ZMDPSAFTQDHXQH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.88, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc(=O)c1O
InChIKey: XOEHJLARIPTYHM-JXMROGBWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 297.27, ALogP 2.56, HBA 5, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): COc1ccc(CCCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)cc1
InChIKey: COMNGMGBNUAHKQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.93, ALogP 3.84, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C(=O)NC3CCCCC3C)c2)SCCO1
InChIKey: HPQRNVNRTANMOK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 374.51, ALogP 3.93, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(-c5ccccc5)cs4)nnc12)OCCO3
InChIKey: BZWCPMNJOQACEK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 489.58, ALogP 4.82, HBA 9, HBD 1, PSA 90.64, QED 0.35
Compound (SMILES): Oc1ccccc1C=NN=Cc1c(O)ccc2ccccc12
InChIKey: PHRNPTKIRJLLDZ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 290.32, ALogP 3.7, HBA 4, HBD 2, PSA 65.18, QED 0.57
Compound (SMILES): Clc1nss/c1=N\C1=NCCS1
InChIKey: WFZDWBWLYYTBFT-YWEYNIOJSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.76, ALogP 1.86, HBA 6, HBD 0, PSA 37.61, QED 0.65
Compound (SMILES): Oc1ccc(Cl)cc1Nc1nc(NCC2CCCO2)c2ccccc2n1
InChIKey: AJOLDLJFDRWYOI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.84, ALogP 4.32, HBA 6, HBD 3, PSA 79.3, QED 0.58
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1
InChIKey: COICYIZHDQPKSF-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  14040 nM (pChEMBL 4.853000164031982)
Descriptors: MW 369.41, ALogP 2.18, HBA 8, HBD 1, PSA 99, QED 0.53
Compound (SMILES): COCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OCOC)c1
InChIKey: YINAAZRIIMRSGH-CMDGGOBGSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 22140 nM (pChEMBL 4.659999847412109)
Descriptors: MW 344.36, ALogP 3.25, HBA 6, HBD 1, PSA 74.22, QED 0.43
Compound (SMILES): CC1=NNC(=O)C1Cc1c(Cl)cccc1Cl
InChIKey: TXHQWCFMWNZIHV-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 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 257.12, ALogP 2.66, HBA 2, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCOC(C)C)=N[C@H]1c1ccccc1
InChIKey: JPFSDXYZRFCTBE-DEOSSOPVSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 435.57, ALogP 4.45, HBA 6, HBD 1, PSA 63.16, QED 0.47
Compound (SMILES): O=C(c1cccs1)N1CCN(c2ncc(Br)cn2)CC1
InChIKey: SSJBCXPOJWVRIA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  668 nM (pChEMBL 6.175000190734863)
Descriptors: MW 353.25, ALogP 2.26, HBA 5, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])o2)cc1
InChIKey: NPAJZEQRHDGSIE-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 278.29, ALogP 3.3, HBA 5, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: HNXVXXIPESJDSF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 3.39, HBA 3, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.O=S(=O)(O)O
InChIKey: AQTQHPDCURKLKT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 = 386.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): Cc1n[nH]c2c1C(c1cnn(C)c1)C(C#N)=C(N)O2
InChIKey: RGHJCSSFQJEELF-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 = 14250 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.27, ALogP 0.67, HBA 6, HBD 2, PSA 105.54, QED 0.78
Compound (SMILES): COc1ccc(C[C@@H]2OC3(C=CC(=O)C=C3)O[C@H]2Cc2ccc(OC)cc2)cc1
InChIKey: MMDQHHLSZSNONR-GOTSBHOMSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 17470 nM (pChEMBL 4.760000228881836)
Descriptors: MW 392.45, ALogP 3.66, HBA 5, HBD 0, PSA 53.99, QED 0.75
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: DXBQZFDFJNZGPE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 385.51, ALogP 4.56, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN(C)C)[C@H]3CC12
InChIKey: YUNFFDLWPMBXIM-KZZPEHCYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.48, ALogP 2.45, HBA 4, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: BPHIQLDYQVFHPF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.63, ALogP 3.49, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): CCOc1ccc(CCOc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1OCC
InChIKey: VZQOQDSFXKKWKJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 428.92, ALogP 4.61, HBA 6, HBD 0, PSA 62.58, QED 0.5
Compound (SMILES): Cn1c(=O)c2nc(CCCCCCCCc3nc4ccccc4[nH]3)[nH]c2n(C)c1=O
InChIKey: YROFFLLIXZJIPV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 28481 nM (pChEMBL 4.545000076293945)
Descriptors: MW 408.51, ALogP 2.96, HBA 6, HBD 2, PSA 101.36, QED 0.42
Compound (SMILES): O=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12
InChIKey: ZDPZWHLPCUZHPA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 253.24, ALogP 2.19, HBA 5, HBD 2, PSA 104.03, QED 0.63
Compound (SMILES): COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c(OC)c1
InChIKey: KGXVFKLVFKBFRR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 514.52, ALogP 3.95, HBA 9, HBD 3, PSA 169.46, QED 0.21
Compound (SMILES): CCOC(=O)C(C(=O)NCc1cccc(OC)c1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: CXDSUTPRHKIHHA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.81, ALogP 3.73, HBA 5, HBD 1, PSA 77.52, QED 0.53
Compound (SMILES): COS(=O)(=O)[O-].COc1cc2c[n+](C)c3c4ccccc4ccc3c2cc1OC
InChIKey: OWMCHFVIBIRFBU-UHFFFAOYSA-M
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 304.37, ALogP 3.99, HBA 2, HBD 0, PSA 22.34, QED 0.41
Compound (SMILES): NCCCC[C@H]1CN=C(S)N1CCCCC1CCCCC1
InChIKey: AMDIDOICJYUUMU-INIZCTEOSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 311.54, ALogP 3.84, HBA 3, HBD 2, PSA 41.62, QED 0.5
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIKey: DCIKUJLYHDCMMI-HOOSLVGPSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 640.71, ALogP 4.95, HBA 7, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): CC(=O)NC(Cc1ccc(F)cc1)C(=O)O
InChIKey: NRLBRFQYMSTLJK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 225.22, ALogP 0.96, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): Oc1ccc(C=NNc2nc3ccccc3s2)c(O)c1
InChIKey: LOJVMPWEUHXTBY-UHFFFAOYSA-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  88360 nM (pChEMBL 4.053999900817871)
Descriptors: MW 285.33, ALogP 3.15, HBA 6, HBD 3, PSA 77.74, QED 0.51
Compound (SMILES): CCC1(OC(=O)CN(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1.Cl
InChIKey: VCFQXXKUPMCLFP-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2917 nM (pChEMBL 5.534999847412109)
Descriptors: MW 448.48, ALogP 1.77, HBA 9, HBD 1, PSA 116.75, QED 0.37
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc3c(c2)CCC3)N(C)C)cc1
InChIKey: VJJBQYIRWRXQLB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5.3 nM (pChEMBL 8.276000022888184)
Descriptors: MW 338.45, ALogP 3.22, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZDXYPQGWMFNRRG-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54698 nM (pChEMBL 4.26200008392334)
Descriptors: MW 461.5, ALogP 1.18, HBA 11, HBD 1, PSA 135.85, QED 0.36
Compound (SMILES): COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)Nc1ccccc1
InChIKey: VAPXRDXKFUWAHS-UYRXBGFRSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 < 39.1 nM (pChEMBL 7.4079999923706055)
Descriptors: MW 406.47, ALogP 3.95, HBA 7, HBD 1, PSA 83.89, QED 0.51
Compound (SMILES): Fc1ccc2cnc(C3=CCCCC3)cc2c1
InChIKey: QPJGOQQWNJSXRG-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 227.28, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): Cc1ccc(C2=NOC(C)(c3nnc(-c4ccccc4)o3)C2)cc1
InChIKey: JTUNURQVUWKQGF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 319.36, ALogP 4.08, HBA 5, HBD 0, PSA 60.51, QED 0.73
Compound (SMILES): Clc1ccc(OCCOc2ccc(Br)nc2Br)c(Cl)c1
InChIKey: KMGUBUXDNOMSRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 1 (S1P1) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.93, ALogP 5.37, HBA 3, HBD 0, PSA 31.35, QED 0.46
Compound (SMILES): O=C(OCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: DBMOJKQLJLJRSN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.39, ALogP 4.07, HBA 5, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): Cc1ccc(-n2sc3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)cc1
InChIKey: VXHPDGQNVXDFJA-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.42, ALogP 4.14, HBA 5, HBD 0, PSA 56.14, QED 0.45
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)c3ccc(O)c(O)c3)nc2n1
InChIKey: RDMYXZLESVAHOO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.73, HBA 8, HBD 3, PSA 116.43, QED 0.28
Compound (SMILES): COc1cc(C2c3cc4c(cc3OC(NCCc3ccccc3)C2C)OCO4)cc(OC)c1OC
InChIKey: OOHSXVUDZOOJQR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 23.95 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.56, ALogP 4.76, HBA 7, HBD 1, PSA 67.41, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)c1ccccn1
InChIKey: WTYYKZLGTHPLPZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 197.24, ALogP 2.51, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CCCN1C(=O)Oc1ccccc1
InChIKey: MYKHXAWXBUAEFL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.25, ALogP 4.05, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccccc1F
InChIKey: YBPKUMGHOVSHQK-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 335.27, ALogP 3.01, HBA 7, HBD 0, PSA 108.28, QED 0.54
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCCN4CCCC4)cc32)c1
InChIKey: XEFHLTYUAFPMRD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3246.48 nM (pChEMBL 5.488999843597412)
Descriptors: MW 517.65, ALogP 4.2, HBA 5, HBD 1, PSA 86.79, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: MEJWBOJUGDJWEI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13700 nM (pChEMBL 4.86299991607666)
Descriptors: MW 371.39, ALogP 3.08, HBA 6, HBD 1, PSA 93.94, QED 0.62
Compound (SMILES): CCCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BNPXHNITLJSHOQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.49, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.49
Compound (SMILES): CCN(CC)CCCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl
InChIKey: JOPXSOWZGARKAE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2769 nM (pChEMBL 5.559999942779541)
Descriptors: MW 364.45, ALogP 3.29, HBA 6, HBD 2, PSA 69.87, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1
InChIKey: BDJQUMFXFGIMBB-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 422.46, ALogP 3.39, HBA 4, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC
InChIKey: XRRKZFOXIIRDEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.52, ALogP 4.13, HBA 4, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): O=C(NCCN(Cc1ccccc1)Cc1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: GRGPYRFLZBQNID-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 592.56, ALogP 5.36, HBA 4, HBD 2, PSA 78.51, QED 0.23
Compound (SMILES): COCCNP(=O)(c1ccccc1)c1nc2ccccc2s1
InChIKey: PKECRIJVRDXCKN-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.37, ALogP 2.76, HBA 4, HBD 1, PSA 51.22, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1n[nH]c(Cn2cncn2)n1
InChIKey: BZSSGVBNSBUNJF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.27, ALogP 1.72, HBA 6, HBD 2, PSA 101.38, QED 0.75
Compound (SMILES): COc1ccc(F)c(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)c1
InChIKey: WKUJCBUQRIOKLL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 433.49, ALogP 4.06, HBA 7, HBD 0, PSA 67.52, QED 0.47
Compound (SMILES): CC(=O)c1ccc[n+](CC(=O)NC(C)c2ccccc2)c1.[Cl-]
InChIKey: UQTIXRAYEKKADI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 283.35, ALogP 2.05, HBA 2, HBD 1, PSA 50.05, QED 0.67
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(F)cc2F)SC1=S
InChIKey: ZESLDEAOZVJGQU-YHYXMXQVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical dose response competitive binding LanthaScreen assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: IC50  2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 329.35, ALogP 2.64, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: PKFNSXALROMBRG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 264.31, ALogP 1.81, HBA 6, HBD 2, PSA 75.35, QED 0.5
Compound (SMILES): C[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
InChIKey: CLZKFFPXPZBPDR-GMBHYSGOSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 639.75, ALogP 4.32, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccco2)cnn1-c1ccccc1
InChIKey: LCCSSRNYEMGSKZ-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 21091 nM (pChEMBL 4.679999828338623)
Descriptors: MW 462.51, ALogP 2.68, HBA 8, HBD 1, PSA 101.04, QED 0.54
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: ZTZKHOQVFOXMSO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.9, ALogP 5.06, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): I.OCCNC1=NCCN1
InChIKey: VXCXYBPLDBBRDV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 129.16, ALogP -1.47, HBA 4, HBD 3, PSA 56.65, QED 0.43
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(Cl)c1
InChIKey: CHDLYHTXJUVGMK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): COc1ccc(C)cc1/N=c1\ssnc1Cl
InChIKey: STBXUKCMDNSOKU-BENRWUELSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.78, ALogP 3.41, HBA 5, HBD 0, PSA 34.48, QED 0.79
Compound (SMILES): N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: AVLXSCZSESAVBL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.54, ALogP 2.37, HBA 5, HBD 0, PSA 84.72, QED 0.73
Compound (SMILES): O=C1NC2c3c(Cl)sc(Cl)c3C(=O)C2O1
InChIKey: BYWUOXFHZWXCQT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91045 nM (pChEMBL 4.040999889373779)
Descriptors: MW 264.09, ALogP 2.4, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): COC(=O)c1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: OJNYYBUWIWRUKR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.43, ALogP 3.94, HBA 7, HBD 0, PSA 79.65, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1OC
InChIKey: YBSUHJKTTARXOB-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 423.49, ALogP 3.21, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OCC
InChIKey: PFGLPDBPOYUXEK-STBIYBPSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.62, ALogP 6.42, HBA 7, HBD 2, PSA 84.84, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SCC1=O
InChIKey: KJEPGRNXDUXOLD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 297.76, ALogP 2.84, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Cl)cc1
InChIKey: UIKJGARBOREAPL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.83, ALogP 1.99, HBA 5, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): Br.O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DQWPIKAAAUHCSN-HYEBSWNJSA-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 599.09, ALogP 5.46, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): OCc1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)o1
InChIKey: BHDGQUVMEWPKHJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 4657 nM (pChEMBL 5.329999923706055)
Descriptors: MW 337.4, ALogP 4.06, HBA 6, HBD 2, PSA 71.18, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: ILKGZCQNPRKMJP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.71, ALogP 4.62, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)N1CCOCC1
InChIKey: IOPHPORUFFHIRX-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 278.33, ALogP 0.92, HBA 5, HBD 0, PSA 51.54, QED 0.82
Compound (SMILES): CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1
InChIKey: NLUGUZJQJYVUHS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 502.56, ALogP 2.17, HBA 9, HBD 1, PSA 120.89, QED 0.23
Compound (SMILES): CC1=C(O)C(O)=C(C2=C(O)C(O)=C(C)C(=O)C2=O)C(=O)C1=O
InChIKey: IXPNKNQCMVKKQH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.23, ALogP 0.58, HBA 8, HBD 4, PSA 149.2, QED 0.41
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C
InChIKey: WBYOTMDLFSMNOV-SSYAZSBWSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13600 nM (pChEMBL 4.866000175476074)
Descriptors: MW 470.91, ALogP 3.82, HBA 6, HBD 0, PSA 85.38, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: YPFPHVIHIWFUMZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): C=CCSc1nnc2c(n1)-c1cccc3cccc-2c13
InChIKey: NFHZCGDXUNQCAC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 77370 nM (pChEMBL 4.110000133514404)
Descriptors: MW 277.35, ALogP 3.95, HBA 4, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): CCc1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: RCOIZIFMFNASTI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 356.81, ALogP 4.25, HBA 5, HBD 0, PSA 53.35, QED 0.69