lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c2c3c(sc2n1)CCCC3
InChIKey: UZKMXFJXIWPKIR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 450.56, ALogP 3.61, HBA 7, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): S=C(NN=C(c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1
InChIKey: CIUKMZPIIFWZBP-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 438.56, ALogP 4.2, HBA 5, HBD 1, PSA 66.3, QED 0.27
Compound (SMILES): CC(C)(C)NCC(=Cc1ccccc1)C(=O)c1ccccc1
InChIKey: PYGLETLOMHWMRC-UHFFFAOYSA-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  49851 nM (pChEMBL 4.302000045776367)
Descriptors: MW 293.41, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C1CS(=O)(=O)N(Cc2cccc(F)c2)c2ccc(Br)cc21
InChIKey: GAJRPNDXZQPFIR-UHFFFAOYSA-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 tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 384.23, ALogP 3.12, HBA 3, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)on1
InChIKey: KIQGSTRBPSAKIR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 440.43, ALogP 4.84, HBA 5, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1
InChIKey: KFBNWPVAOVRPBP-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 290.75, ALogP 3.53, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): O=C(O)CCn1c(SCCOc2ccccc2)nc2ccccc21
InChIKey: PHAJRNLHWLJQLC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-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 = 687.36 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.42, ALogP 3.68, HBA 5, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): CC(C)NC(=O)C(C)n1cccc1C(=O)c1ccccc1
InChIKey: QZBBQHMIZYJQED-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.36, ALogP 2.8, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1Cl
InChIKey: LAPMELZAGCLQGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCC(c4ccccc4)CC3)cc2)cc1
InChIKey: RLXNDOHYVGQDMF-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 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 491.66, ALogP 4.08, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: FNTSFFPZWGZOQW-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 362.48, ALogP 3.08, HBA 5, HBD 0, PSA 59.38, QED 0.7
Compound (SMILES): N#Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: ALNOHXHHABYTFA-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.33, ALogP 1.73, HBA 6, HBD 1, PSA 101.77, QED 0.78
Compound (SMILES): Cc1ccc(C2SCC(=O)N2c2ccccc2)cc1
InChIKey: CJWNCGFQSIAFQW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 269.37, ALogP 3.77, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CCOC(=O)/C=c1/s/c(=C/c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NCC1CCCO1
InChIKey: NEWSIJKERMBALI-JHVQVYJZSA-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6792 nM (pChEMBL 5.170000076293945)
Descriptors: MW 496.59, ALogP 1.54, HBA 8, HBD 1, PSA 95.86, QED 0.48
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-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 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): COCCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: GOZICDMIRLMSPJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 485.03, ALogP 2.91, HBA 6, HBD 3, PSA 91.93, QED 0.39
Compound (SMILES): CNC(=O)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: NEUAPJDYFGGERK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 86800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 294.35, ALogP 3.08, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1cc(C(=S)NCc2ccccc2)ccc1O
InChIKey: LFFGKJXHHKQPCF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 273.36, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccncc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: NSERVXSNVYYJSH-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.54, ALogP 3.48, HBA 6, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCO6)n2)cc1
InChIKey: GERMPJNUXLBCOW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 505.58, ALogP 4.78, HBA 10, HBD 1, PSA 99.87, QED 0.33
Compound (SMILES): CC(C)C[C@@H](CNCC(=O)[C@H](CC(=O)O)NC(=O)c1nc[nH]c1C(=O)N[C@H](CN)CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cl
InChIKey: PWTRVUJMVBOJEV-NATPOTRJSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 766.86, ALogP 0.24, HBA 11, HBD 10, PSA 303.48, QED 0.06
Compound (SMILES): COC1=C(N)C(=O)c2nc(C)ccc2C1=O
InChIKey: FKAAKWCKLUDXOB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 218.21, ALogP 0.59, HBA 5, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): Cc1cc(C)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(C)c1
InChIKey: FTBCLYYXSASADP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 390.51, ALogP 5.2, HBA 6, HBD 0, PSA 56.74, QED 0.42
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)NCc2ccccc2)c1Cl
InChIKey: HXNIOASGZNEFKP-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.84, ALogP 2.1, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)c(OC)c1
InChIKey: PWRCXMOFBJYDLW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 518.62, ALogP 2.3, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C)C24
InChIKey: ZZZYHIMVKOHVIH-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 = 22.34 nM (pChEMBL 7.650000095367432)
Descriptors: MW 520.53, ALogP 0.52, HBA 11, HBD 3, PSA 165.89, QED 0.27
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1
InChIKey: WGISVRVYQCZWOR-SFQUDFHCSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 292.34, ALogP 3.5, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CN(C)CCC(=O)C(Cc1ccccc1)c1ccccc1.Cl
InChIKey: RBUZBRMFALWQMK-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 = 13348 nM (pChEMBL 4.880000114440918)
Descriptors: MW 281.4, ALogP 3.53, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): N#Cc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: XQEDKYZZOOXEPS-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 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)c(OC)c1
InChIKey: VWDKUGZCWAXSKR-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 583.49, ALogP 2.76, HBA 9, HBD 1, PSA 93.34, QED 0.3
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: TUMSBAZVIAWQKX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: PUBCHEM_BIOASSAY: Vitamin D Receptor Selectivity Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 409.38, ALogP 0.45, HBA 9, HBD 1, PSA 154.68, QED 0.41
Compound (SMILES): O=C(Oc1cccc2c(O)cccc12)c1ccccc1Cl
InChIKey: QEYPLJNCGQVHSF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional activation of ERbeta receptor expressed in CHO-K1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.73, ALogP 4.42, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): O=C1/C(=C\c2cccs2)CCC/C1=C/c1cccs1
InChIKey: KHXBULXCCPIELT-MIMPSMLTSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 5.03, HBA 3, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)C1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: ZTQKEMNNVAAFQD-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.32, ALogP 3.42, HBA 5, HBD 1, PSA 93.83, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc2ccccc2c1
InChIKey: IJUXICAHHHJXOE-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 = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 277.35, ALogP 4.21, HBA 3, HBD 0, PSA 22, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: HALMNKNJZDZIBI-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 492.65, ALogP 3.03, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: JXSIHKBQOQHZGF-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 507.7, ALogP 4.93, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: SBFAEXIVVNAVTH-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 372.47, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccnc1
InChIKey: KIOPZTQYNSVELJ-XYOKQWHBSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.72, ALogP 3.28, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): CN(C)C(CN=C(S)Nc1ccccc1Cl)c1cccnc1
InChIKey: JJEXYTGDQNIOLN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 3637 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.88, ALogP 3.74, HBA 3, HBD 2, PSA 40.52, QED 0.5
Compound (SMILES): COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)C(=O)C(=O)c1[nH]cc(C(=O)OCc3ccccc3)c1-2
InChIKey: AVADCSIAVBNFKV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92365 nM (pChEMBL 4.033999919891357)
Descriptors: MW 532.53, ALogP 3.55, HBA 9, HBD 1, PSA 141.6, QED 0.29
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2CC1C
InChIKey: WCQNLRHGMOYRDU-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 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.52, ALogP 2.5, HBA 4, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): Cl.O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: ZTXPHSRJNZYSEG-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 441.28, ALogP 0.71, HBA 8, HBD 3, PSA 110.54, QED 0.44
Compound (SMILES): CN(C)CCOc1ccc(-c2c(-c3ccccc3)sc3ccccc23)cc1
InChIKey: HQDXGLXETMQWFK-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39838 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.52, ALogP 6.18, HBA 3, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1-c1ccccc1
InChIKey: RXRSFFJGDGLJIJ-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 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl
InChIKey: GCCBUYICDHCAMT-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.66, ALogP 3.8, HBA 3, HBD 2, PSA 54.27, QED 0.63
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NNC(=O)c1ccccc1
InChIKey: ZDYHCQWSYJWXFU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.32, ALogP 1.27, HBA 7, HBD 2, PSA 127.64, QED 0.48
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
InChIKey: VLGSSKKQYCWNRX-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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 515.68, ALogP 4.96, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): Fc1cccc(F)c1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: KHZUAMJYYMJLCV-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 400.48, ALogP 5.02, HBA 6, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): OC(c1nc2cc(F)ccc2[nH]1)C(O)c1nc2cc(F)ccc2[nH]1
InChIKey: GATVUWZGDBORAV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.29, ALogP 2.48, HBA 4, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIKey: RESAZCYZHZRIHJ-UHFFFAOYSA-M
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 344.6, ALogP 4.9, HBA 2, HBD 2, PSA 40.46, QED 0.27
Compound (SMILES): COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)Nc1ccc(OC)cc1
InChIKey: NJVBRKXLHFSWML-MOSHPQCFSA-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 = 4125 nM (pChEMBL 5.380000114440918)
Descriptors: MW 436.49, ALogP 3.96, HBA 8, HBD 1, PSA 93.12, QED 0.46
Compound (SMILES): [O-][N+](=Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: SQFOKZCBFNORNB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 231.68, ALogP 3.6, HBA 1, HBD 0, PSA 26.07, QED 0.34
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: YXWKIWOKIYMBMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 487.58, ALogP 2.87, HBA 6, HBD 1, PSA 105.25, QED 0.64
Compound (SMILES): COc1cc(C(=S)NCc2ccc(Cl)c(C)c2)ccc1O
InChIKey: CKEKTBXVLBSIMQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.83, ALogP 3.83, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cccc(-n2sc3cc(F)ccc3c2=O)c1C
InChIKey: NYUGHYQZPZKFGJ-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of PMM2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): O=S(=O)(/C=C/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: DEXCOBKOWPYHFL-FNCQTZNRSA-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  1606 nM (pChEMBL 5.794000148773193)
Descriptors: MW 334.42, ALogP 2.96, HBA 4, HBD 0, PSA 68.28, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)cc1Cl
InChIKey: AVHNDFXYFWDMKS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50  20500 nM (pChEMBL 4.688000202178955)
Descriptors: MW 425.85, ALogP 2.5, HBA 7, HBD 3, PSA 130.76, QED 0.53
Compound (SMILES): Cc1cnc(C=NNC(N)=S)c2cccc(N)c12
InChIKey: CKVSOKYEBQAXKF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 259.34, ALogP 1.29, HBA 4, HBD 3, PSA 89.32, QED 0.33
Compound (SMILES): Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: GIODQUIJBXYVEN-UHFFFAOYSA-M
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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19815 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.25, ALogP 5.7, HBA 4, HBD 0, PSA 47.25, QED 0.23
Compound (SMILES): CCC1CCc2sc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)cc2C1
InChIKey: HFHMZZBOHTVBEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.61, ALogP 3.54, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)Cc1ccccc1
InChIKey: IZKPDLACVBPOLR-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 521.73, ALogP 5.1, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): Cc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C(C)C)cc1
InChIKey: KDXAINLFGGDJHN-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 493.67, ALogP 4.42, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccc(Cl)cc1
InChIKey: YXWIDPAKPFDLLL-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1cc(NC(=O)NCC2CCN(Cc3ccccc3C)CC2)cc(OC)c1OC
InChIKey: ZOQZGQSWXPWHHR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 427.55, ALogP 4.05, HBA 5, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c2c3c(sc2n1)CCCC3
InChIKey: UZKMXFJXIWPKIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.56, ALogP 3.61, HBA 7, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)on1
InChIKey: KIQGSTRBPSAKIR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.43, ALogP 4.84, HBA 5, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1
InChIKey: KFBNWPVAOVRPBP-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.75, ALogP 3.53, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): O=C(O)CCn1c(SCCOc2ccccc2)nc2ccccc21
InChIKey: PHAJRNLHWLJQLC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 342.42, ALogP 3.68, HBA 5, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): CC(C)NC(=O)C(C)n1cccc1C(=O)c1ccccc1
InChIKey: QZBBQHMIZYJQED-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 284.36, ALogP 2.8, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCC(c4ccccc4)CC3)cc2)cc1
InChIKey: RLXNDOHYVGQDMF-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 491.66, ALogP 4.08, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): COCCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: GOZICDMIRLMSPJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 485.03, ALogP 2.91, HBA 6, HBD 3, PSA 91.93, QED 0.39
Compound (SMILES): CNC(=O)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: NEUAPJDYFGGERK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.08, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1cc(C(=S)NCc2ccccc2)ccc1O
InChIKey: LFFGKJXHHKQPCF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 273.36, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccncc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: NSERVXSNVYYJSH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.54, ALogP 3.48, HBA 6, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCO6)n2)cc1
InChIKey: GERMPJNUXLBCOW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 505.58, ALogP 4.78, HBA 10, HBD 1, PSA 99.87, QED 0.33
Compound (SMILES): CC(C)C[C@@H](CNCC(=O)[C@H](CC(=O)O)NC(=O)c1nc[nH]c1C(=O)N[C@H](CN)CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cl
InChIKey: PWTRVUJMVBOJEV-NATPOTRJSA-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  5920 nM (pChEMBL 5.228000164031982)
Descriptors: MW 766.86, ALogP 0.24, HBA 11, HBD 10, PSA 303.48, QED 0.06
Compound (SMILES): COC1=C(N)C(=O)c2nc(C)ccc2C1=O
InChIKey: FKAAKWCKLUDXOB-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 218.21, ALogP 0.59, HBA 5, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): Cc1cc(C)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(C)c1
InChIKey: FTBCLYYXSASADP-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.51, ALogP 5.2, HBA 6, HBD 0, PSA 56.74, QED 0.42
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)NCc2ccccc2)c1Cl
InChIKey: HXNIOASGZNEFKP-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 337.84, ALogP 2.1, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)c(OC)c1
InChIKey: PWRCXMOFBJYDLW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.62, ALogP 2.3, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C)C24
InChIKey: ZZZYHIMVKOHVIH-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 = 49880 nM (pChEMBL 4.300000190734863)
Descriptors: MW 520.53, ALogP 0.52, HBA 11, HBD 3, PSA 165.89, QED 0.27
Compound (SMILES): CN(C)CCC(=O)C(Cc1ccccc1)c1ccccc1.Cl
InChIKey: RBUZBRMFALWQMK-UHFFFAOYSA-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  49781 nM (pChEMBL 4.302999973297119)
Descriptors: MW 281.4, ALogP 3.53, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): N#Cc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: XQEDKYZZOOXEPS-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 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)c(OC)c1
InChIKey: VWDKUGZCWAXSKR-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 583.49, ALogP 2.76, HBA 9, HBD 1, PSA 93.34, QED 0.3
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: TUMSBAZVIAWQKX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 409.38, ALogP 0.45, HBA 9, HBD 1, PSA 154.68, QED 0.41
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc2ccccc2c1
InChIKey: IJUXICAHHHJXOE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 277.35, ALogP 4.21, HBA 3, HBD 0, PSA 22, QED 0.51