lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(O)nc(O)n2)cc1
InChIKey: XAIOLTHASPQESG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.56, HBA 5, HBD 2, PSA 75.47, QED 0.8
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc([N+](=O)[O-])c1
InChIKey: NEMXTKKVPVIGJZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  12985 nM (pChEMBL 4.88700008392334)
Descriptors: MW 395.46, ALogP 2.62, HBA 6, HBD 1, PSA 109.62, QED 0.6
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)c[nH]c12
InChIKey: FACZWLJAJAWKCY-UHFFFAOYSA-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 367.45, ALogP 3.51, HBA 3, HBD 1, PSA 73.48, QED 0.66
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)c3ccccc3Cl)cc2N1
InChIKey: DEVZQOCGVWQYMI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.74, ALogP 2.71, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): CCCN1C2=NCCCN2c2ccccc21.Cl
InChIKey: RBOUEOQNGRCAFX-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.3, ALogP 2.48, HBA 3, HBD 0, PSA 18.84, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: ZVGZXOHQIINXMB-FYQCMVGJSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Cherry Pick2 compound set. (Class of assay: confirmatory) 
Measurement: EC50  10430 nM (pChEMBL 4.98199987411499)
Descriptors: MW 602.75, ALogP 3.69, HBA 7, HBD 3, PSA 137.51, QED 0.4
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: IFQFXJACQOHJFL-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 366.39, ALogP 2.87, HBA 4, HBD 0, PSA 51.54, QED 0.53
Compound (SMILES): Brc1ccc(-c2nnc(SCc3ccccc3)n2Cc2ccco2)cc1
InChIKey: FISRUXNROCBVRX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.34, ALogP 5.64, HBA 5, HBD 0, PSA 43.85, QED 0.37
Compound (SMILES): CSCCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: BXFPDDFBIBQBOI-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  473.3 nM (pChEMBL 6.324999809265137)
Descriptors: MW 398.57, ALogP 3.87, HBA 4, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): O=c1c2ccccc2sn1-c1nc2ccc(SC(F)F)cc2s1
InChIKey: ZLPOPTLOZQTOAC-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.44, ALogP 4.98, HBA 6, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CN(C)C(CNC(=O)CCS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: SUMDIJSMVIPOGS-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  376 nM (pChEMBL 6.425000190734863)
Descriptors: MW 360.48, ALogP 2.27, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCc1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1
InChIKey: QQOOBAZCKTUZIK-RVDMUPIBSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.33, ALogP 3.19, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): CC(C)=C1C2CCC1C(C(=O)NCCc1ccccc1)C2C(=O)O
InChIKey: VKJPCRZEILVIRZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.42, ALogP 3.04, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)n1
InChIKey: KCIPBSPIPRINJT-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 388.23, ALogP 3, HBA 6, HBD 2, PSA 92.93, QED 0.72
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3cccc(C)c3)n2)cc1
InChIKey: VEMOKWAPMCJOQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 393.47, ALogP 4.24, HBA 8, HBD 0, PSA 78.86, QED 0.45
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: IPBKDYICPYMVMF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.54, ALogP 4.53, HBA 8, HBD 0, PSA 69.9, QED 0.32
Compound (SMILES): FC(F)(F)c1cc(CSc2nnc(-c3ccc(Br)cc3)n2Cc2ccco2)ccc1Cl
InChIKey: RUFIOAGYFFWCSQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 528.78, ALogP 7.31, HBA 5, HBD 0, PSA 43.85, QED 0.25
Compound (SMILES): Nc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: LNEWNMFMWDBAKM-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  76970 nM (pChEMBL 4.113999843597412)
Descriptors: MW 304.36, ALogP 2.38, HBA 6, HBD 3, PSA 108.77, QED 0.49
Compound (SMILES): CCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIKey: RSQCCYLFDYRIEJ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.35, ALogP 3.64, HBA 5, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1
InChIKey: FAWYIQXHIRKEBJ-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 13105 nM (pChEMBL 4.880000114440918)
Descriptors: MW 491.57, ALogP 3.44, HBA 6, HBD 3, PSA 109.52, QED 0.29
Compound (SMILES): CCn1ncc(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: AWGRCCCILXISOE-VULFUBBASA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 413.53, ALogP 4.6, HBA 5, HBD 1, PSA 64.21, QED 0.37
Compound (SMILES): c1ccc(-c2ccc(-c3ccncn3)cc2)cc1
InChIKey: QAHGDOUMCYILBM-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 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): NC1(C(=O)O)CCCc2ccc(N(CCCl)CCCl)cc21
InChIKey: YZYCOKZOWIFJQP-UHFFFAOYSA-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 = 15970 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.24, ALogP 2.55, HBA 3, HBD 2, PSA 66.56, QED 0.79
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: VLUFRIZFMZCWCB-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.77, ALogP 4.41, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc([N+](=O)[O-])o1
InChIKey: JCQLVWVLAIHTGL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8545 nM (pChEMBL 5.070000171661377)
Descriptors: MW 317.26, ALogP 1.61, HBA 7, HBD 1, PSA 116.2, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)C(=O)N2CCN(C)CC2)cc1
InChIKey: YZYUOABKKYDFPH-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.58, ALogP 2.61, HBA 5, HBD 1, PSA 90.03, QED 0.74
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCC(c1cccnc1)N(C)C
InChIKey: GZLNTICPYRNIOO-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  46.7 nM (pChEMBL 7.330999851226807)
Descriptors: MW 342.51, ALogP 3.76, HBA 3, HBD 2, PSA 40.52, QED 0.48
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCCN1CCOCC1
InChIKey: PPBFRCRYECJLTJ-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  11246.96 nM (pChEMBL 4.948999881744385)
Descriptors: MW 445.52, ALogP 1.85, HBA 7, HBD 1, PSA 81.39, QED 0.47
Compound (SMILES): O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
InChIKey: GROJNADPOMHDCI-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3903 nM (pChEMBL 5.409999847412109)
Descriptors: MW 224.17, ALogP 0.08, HBA 4, HBD 3, PSA 111.9, QED 0.67
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(F)cc3F)c2=O)cc1
InChIKey: LSHVPYYQPZKOLY-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 348.74, ALogP 4.26, HBA 4, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCCO6)n2)cc1
InChIKey: PLKUYFLKWJFBTD-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 519.61, ALogP 4.83, HBA 10, HBD 1, PSA 99.87, QED 0.32
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)NCc1ccccc1
InChIKey: CYFZABLBALEVFQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.89, ALogP 3.75, HBA 5, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc(I)c1OCC(=O)O
InChIKey: PFYPXVPUAPYLDT-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 524.34, ALogP 4.04, HBA 6, HBD 2, PSA 97.22, QED 0.42
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)Cc1ccc(Br)cc1
InChIKey: AZXCXDZLLRZTNC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 623.41, ALogP 5.33, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3ccccc3)cc21
InChIKey: DLBBPBWOXOQGKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.45, ALogP 3.12, HBA 5, HBD 1, PSA 59.27, QED 0.78
Compound (SMILES): Oc1cccc2oc(S)nc12
InChIKey: VNDCJUYCWFLPPM-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 167.19, ALogP 1.82, HBA 4, HBD 2, PSA 46.26, QED 0.59
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccnc1
InChIKey: WTBFFQDOHNJKNZ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  13610 nM (pChEMBL 4.866000175476074)
Descriptors: MW 296.28, ALogP 2.21, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1cccc(F)c1
InChIKey: ZLNBHGSMIHAJQL-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 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 335.27, ALogP 3.01, HBA 7, HBD 0, PSA 108.28, QED 0.54
Compound (SMILES): CC1=CC2OC3CC4OC(=O)/C=C\C=CC(C(C)O)OCC(O)C(C)CC(=O)OCC2(CC1O)C4(C)C31CO1
InChIKey: PYYBXMVTBWYBDY-ZLMJYOPTSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 548.63, ALogP 1.36, HBA 10, HBD 3, PSA 144.28, QED 0.25
Compound (SMILES): Cc1ccc(OCC(COCc2ccccc2)NC(C)C)cc1.O=C(O)C(=O)O
InChIKey: GTAQMUKQKNXMEO-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  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 313.44, ALogP 3.96, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccco1)C(C#N)=C(N)O2
InChIKey: IDGBGOXVJYZUAC-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 284.32, ALogP 2.52, HBA 5, HBD 2, PSA 100.86, QED 0.84
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: CUGBMLDXYRWSMY-WENCSYSZSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 567.71, ALogP 4.2, HBA 7, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): C[n+]1c(-c2ccccc2)cc2c(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIKey: RRILKACDATXKOV-UHFFFAOYSA-M
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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.43, ALogP 4.04, HBA 3, HBD 0, PSA 51.43, QED 0.27
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cnccn1
InChIKey: HCNCHPUSRLRNJS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3159 nM (pChEMBL 5.5)
Descriptors: MW 303.43, ALogP 2.2, HBA 4, HBD 1, PSA 53.41, QED 0.52
Compound (SMILES): Cc1nc2c(O)c3c(c(O)c2nc1C)C1C=CC3CC1
InChIKey: GMUBHLSDGMVJMG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 268.32, ALogP 3.19, HBA 4, HBD 2, PSA 66.24, QED 0.57
Compound (SMILES): CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)N21
InChIKey: YWVZSRSKYWCHBZ-GOSISDBHSA-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  12885.91 nM (pChEMBL 4.889999866485596)
Descriptors: MW 359.43, ALogP 3.79, HBA 2, HBD 1, PSA 56.41, QED 0.71
Compound (SMILES): CC1CCN(C(=O)Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCCS4)CC1
InChIKey: YISVHJQRWSRYBI-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 3543 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.51, ALogP 3.24, HBA 6, HBD 0, PSA 60.13, QED 0.6
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c1
InChIKey: QNBBKYPQBIZUAK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists 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, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 394.52, ALogP 4.75, HBA 7, HBD 0, PSA 52.83, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NCCN1CCOCC1)C(=O)CO2
InChIKey: LLLOUXCOFZXEGT-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.42, ALogP 0.56, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccco1
InChIKey: LRNQGTRWUAPYGM-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 364.41, ALogP 3.34, HBA 5, HBD 1, PSA 80.37, QED 0.77
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)c1ccc(C(=O)O)cc1
InChIKey: DNBJCUWLSQPWNP-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.28, ALogP 5.93, HBA 3, HBD 1, PSA 70.32, QED 0.37
Compound (SMILES): Cc1ccc(CNc2ncnc3ccc(-c4ccc(C(=O)O)o4)cc23)o1
InChIKey: YEJQKCNMELQRPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 349.35, ALogP 4.1, HBA 6, HBD 2, PSA 101.39, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)c1scc2c1CCCC2.Cl
InChIKey: FESRGUHBVSXSBN-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  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 252.38, ALogP 1.92, HBA 3, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NNC(=O)C2CCN(Cc3ccccc3)CC2)c(C)c1
InChIKey: SUOMPPQLAHWIBL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.56, ALogP 2.83, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): COc1cccc(/C=C2/CCC(CN(C)C)C2=O)c1.Cl
InChIKey: ZSAVQJDANLEEPS-CHHCPSLASA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 259.35, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: VWIZNPJZEWNYFM-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 339.36, ALogP 2.25, HBA 7, HBD 2, PSA 102.16, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl
InChIKey: ZZZCFNBBQNVYLT-YBFXNURJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)nn(CC#N)c2n1
InChIKey: AGNYBDJTTMPFHC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 2.36, HBA 5, HBD 0, PSA 59.43, QED 0.7
Compound (SMILES): Cc1cc(NCCCCCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc23)c2ccc([N+](=O)[O-])cc2n1
InChIKey: SERWLEHIUCZSFH-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  26100 nM (pChEMBL 4.583000183105469)
Descriptors: MW 502.58, ALogP 6.69, HBA 8, HBD 2, PSA 136.12, QED 0.12
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCc2ccc(O)cc2)c1.Cl
InChIKey: VWBINDIEQKUENH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.18, ALogP 2.35, HBA 5, HBD 1, PSA 68.53, QED 0.86
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)Nc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: PDEAJUFHUAEQOR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 391.74, ALogP 3.28, HBA 7, HBD 1, PSA 95.71, QED 0.71
Compound (SMILES): CC(=O)OCc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: WGQCHHLOMTXLDZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.87, ALogP 4.86, HBA 6, HBD 0, PSA 70.42, QED 0.54
Compound (SMILES): O=C(O)COc1ccc2c(c1)OCCO2
InChIKey: HHBVMFFBGUGQMO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.19, ALogP 0.92, HBA 4, HBD 1, PSA 64.99, QED 0.8
Compound (SMILES): CN(c1ccc(C(=O)NC2CC3CCC2C3)cc1)S(C)(=O)=O
InChIKey: ZLZOAZPLHYXCBU-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.43, ALogP 2, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: XLZWHMZHXWWKSC-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 418.52, ALogP 2.81, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): Cc1ccc(C#N)c(OCCOc2ccc(Cl)cc2Cl)n1
InChIKey: WRSBCBJQPRBZEA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.18, ALogP 4.03, HBA 4, HBD 0, PSA 55.14, QED 0.78
Compound (SMILES): O=c1cc(COc2ccccc2Cl)nc2scc(-c3ccccc3)n12
InChIKey: MXPJASIJFFIVEL-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.85, ALogP 4.66, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: PSZLKSUSQJZDNB-DARPEHSRSA-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  35800 nM (pChEMBL 4.446000099182129)
Descriptors: MW 466.54, ALogP 3.23, HBA 5, HBD 1, PSA 109.74, QED 0.62
Compound (SMILES): OCCN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIKey: VNOOJQARAKAQEH-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  6590.35 nM (pChEMBL 5.181000232696533)
Descriptors: MW 358.44, ALogP 2.61, HBA 6, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): CN(C)C(CNC(=O)CCc1nc2ccccc2s1)c1ccccc1
InChIKey: ZSKYNVFMVUNZBL-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  18.7 nM (pChEMBL 7.728000164031982)
Descriptors: MW 353.49, ALogP 3.65, HBA 4, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: HEKAKRIKHWYOMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.59, ALogP 2.5, HBA 5, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): COc1ccc(CN(CCNC(=O)c2cccc(CNS(=O)(=O)c3ccc(C)cc3)c2)C(C)C)cc1
InChIKey: NZANAUYJLTXYOD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.67, ALogP 4.12, HBA 5, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN)ncnc4c23)CO1
InChIKey: UKKXLHPBTURVFD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.54, ALogP 2.3, HBA 9, HBD 2, PSA 98.42, QED 0.67
Compound (SMILES): C=C1C(=O)C23CCC4C(C)(C(=O)OC)CCCC4(C)C2CCC1(O)C3
InChIKey: CAZYNLSCRWNLPJ-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 = 1267 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.47, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1COc2ccccc2O1
InChIKey: SISUZSNOFXPNNJ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 46437 nM (pChEMBL 4.329999923706055)
Descriptors: MW 436.92, ALogP 3.29, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): CCCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: XQIDVDCJAXVZOO-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 500.61, ALogP 2.71, HBA 11, HBD 1, PSA 113.04, QED 0.37
Compound (SMILES): NC1(C(=O)O)CSSC1
InChIKey: FMXJRGKDBHQFDW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 165.24, ALogP 0.16, HBA 4, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)c1ccco1
InChIKey: ZBSKZZFHICILFZ-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 351.79, ALogP 4.58, HBA 4, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): Cc1cccc(-n2ccnc2CN2CCC(CO)(CC3CCCCO3)CC2)c1
InChIKey: QZKSLPAYGRHXFJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 3.71, HBA 5, HBD 1, PSA 50.52, QED 0.83
Compound (SMILES): C[n+]1cccc(C(=O)Nc2ccccc2)c1.[Cl-]
InChIKey: YGOWCNFPIGPKKK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 213.26, ALogP 1.76, HBA 1, HBD 1, PSA 32.98, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1ccccn1)C(c1cccnc1)N(C)C2=O
InChIKey: UHVNLURISRUHKA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.45, ALogP 3.04, HBA 6, HBD 1, PSA 93.65, QED 0.68
Compound (SMILES): Oc1ccc(C=NNc2ccccn2)c(O)c1
InChIKey: NBSWRIBXGWRHMO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2712 nM (pChEMBL 5.566999912261963)
Descriptors: MW 229.24, ALogP 1.94, HBA 5, HBD 3, PSA 77.74, QED 0.55
Compound (SMILES): S=C(NCc1ccccn1)NN=Cc1ccccn1
InChIKey: BTFYMPJMYCNLRM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3889 nM (pChEMBL 5.409999847412109)
Descriptors: MW 271.35, ALogP 1.47, HBA 4, HBD 2, PSA 62.2, QED 0.5
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: WAIRSSLZQZOAHG-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 469.57, ALogP 3.53, HBA 7, HBD 0, PSA 101.58, QED 0.42
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC1C2CC3CC(C2)CC1C3
InChIKey: SRGWXRXXKNMPJW-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.37, ALogP 3.84, HBA 4, HBD 1, PSA 64.4, QED 0.68
Compound (SMILES): COc1cccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)c1
InChIKey: GZMDFKPAEJIEIJ-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69431 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 389.45, ALogP 3.8, HBA 3, HBD 1, PSA 65.64, QED 0.69
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(F)c1F
InChIKey: UKOZMUQTAPXJFT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists 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, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 418.47, ALogP 5.16, HBA 6, HBD 0, PSA 43.6, QED 0.32
Compound (SMILES): COc1cc2sc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1OC
InChIKey: CJWJIWNHSQKFPU-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  22916 nM (pChEMBL 4.639999866485596)
Descriptors: MW 373.43, ALogP 4.23, HBA 5, HBD 0, PSA 48.42, QED 0.39
Compound (SMILES): C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)NCCO
InChIKey: VFDPLPRBGATNAL-QQNWGBJXSA-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  10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 577.7, ALogP 4.39, HBA 5, HBD 4, PSA 120.52, QED 0.13