lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)c1cccs1
InChIKey: RHLXTHBSUAIJAX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.86, ALogP 5.05, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): O=C(NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: STXBGMKUNATKKF-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  32281 nM (pChEMBL 4.491000175476074)
Descriptors: MW 352.31, ALogP 1.25, HBA 7, HBD 2, PSA 132.05, QED 0.54
Compound (SMILES): Cl.O=C(Cn1cnnc1)c1ccc(O)c(O)c1
InChIKey: HOTXLEIGKOPBBM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 219.2, ALogP 0.57, HBA 6, HBD 2, PSA 88.24, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccc(C)c2)cc1
InChIKey: WLMHYXUQLISOLV-DQEYMECFSA-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  48280 nM (pChEMBL 4.315999984741211)
Descriptors: MW 482, ALogP 5.84, HBA 3, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)Cc2ccccc2)n1
InChIKey: GMJLEYRGBATRDA-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 323.36, ALogP 2.17, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(C2CC2)cc1
InChIKey: KGXHYJOGKJPEBO-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 5770.33 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.76, ALogP 4.17, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: HNAJYJMMBXLVBP-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 410.43, ALogP 5.47, HBA 5, HBD 2, PSA 93.19, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)no1
InChIKey: UBVDFADFPAVRET-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.49, ALogP 2.74, HBA 9, HBD 2, PSA 127.32, QED 0.31
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1
InChIKey: YMJQAWBOQYYFSB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 2.56, HBA 4, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12
InChIKey: SIRZRVRTEBUOAK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 400.29, ALogP 2.45, HBA 4, HBD 0, PSA 70.05, QED 0.78
Compound (SMILES): Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1CC1CCCO1
InChIKey: WPYRBDAUOPBQCR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64564 nM (pChEMBL 4.190000057220459)
Descriptors: MW 376.38, ALogP 3.59, HBA 6, HBD 0, PSA 83.6, QED 0.42
Compound (SMILES): Cc1n[nH]c2c1C(c1ccsc1)C(C#N)=C(N)O2
InChIKey: MBKSCGSOCYPGBV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 258.31, ALogP 2, HBA 5, HBD 2, PSA 87.72, QED 0.82
Compound (SMILES): C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12
InChIKey: ZNYWUZSKWNOBHB-JGBIIJINSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  30780 nM (pChEMBL 4.51200008392334)
Descriptors: MW 653.8, ALogP 5.92, HBA 5, HBD 3, PSA 111.73, QED 0.09
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 6236.6 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIKey: IZWWOHRTZCJVGW-JMIUGGIZSA-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 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 451.88, ALogP 6.22, HBA 4, HBD 1, PSA 79.55, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)CN1CCC(n2nnc3ccccc32)CC1
InChIKey: RUHJJAHVLMSUIA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 349.44, ALogP 3.02, HBA 5, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): c1ccc(-c2cc3ccccc3cn2)cc1
InChIKey: RBJOTRVJJWIIER-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 tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1cnc(/N=c2\ssnc2Cl)cn1
InChIKey: BSEUIEILFQWEAS-XFFZJAGNSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.73, ALogP 2.19, HBA 6, HBD 0, PSA 51.03, QED 0.72
Compound (SMILES): CCn1c(S)nnc1-c1cc(Br)ccc1O
InChIKey: IJARAKGQEBNAHV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4272 nM (pChEMBL 5.369999885559082)
Descriptors: MW 300.18, ALogP 2.72, HBA 5, HBD 2, PSA 50.94, QED 0.84
Compound (SMILES): N#C/C(=C\c1cccn1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NUVDRZPNHCKDBZ-CPNJWEJPSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 416.46, ALogP 3.2, HBA 6, HBD 0, PSA 97, QED 0.47
Compound (SMILES): O.O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
InChIKey: CQYPGSKIFJFVDQ-QWFKVUSTSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 340.28, ALogP -1.32, HBA 9, HBD 5, PSA 149.82, QED 0.43
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1
InChIKey: HGJKLPRDFDYLBF-SWSMJBPJSA-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 980.15, ALogP -3.22, HBA 22, HBD 7, PSA 389.53, QED 0.02
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)Sc1ccccc1
InChIKey: ZLXPZPKHJBFPMB-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 341.31, ALogP 4.18, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(Cl)cc1
InChIKey: AVLBVROSKDFCEM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.86, ALogP 4, HBA 7, HBD 2, PSA 88.24, QED 0.38
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: QGQUXQWKEYNILQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2550 nM (pChEMBL 5.5929999351501465)
Descriptors: MW 433.85, ALogP 3.19, HBA 7, HBD 1, PSA 111.01, QED 0.42
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: CKBNRZCPFRLDPR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.27, ALogP 3.45, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3ccc(C(=O)NCCN(Cc4ccccc4)C(C)C)cc3C2)cc1
InChIKey: RVHXVZKUNBAYDT-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 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 505.68, ALogP 4.38, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(Cc2ccccc2)cc1
InChIKey: RAMOYFHQPOBOAT-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 13648 nM (pChEMBL 4.869999885559082)
Descriptors: MW 365.82, ALogP 4.88, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): N#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCC2
InChIKey: HXZBMQHQGKBFBV-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 357.4, ALogP 1.67, HBA 8, HBD 2, PSA 130.99, QED 0.8
Compound (SMILES): COc1cc2sc3ccc(C#Cc4ccc(N)cc4)cc3c(=O)c2cc1OC
InChIKey: QPNBICQUNGLKFI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 4.41, HBA 5, HBD 1, PSA 61.55, QED 0.31
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CC2COc3ccccc3O2)cc1
InChIKey: GQRZZZOOJQRQBK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.54, ALogP 3.58, HBA 5, HBD 0, PSA 68.31, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1
InChIKey: WPFBKWSAENHZEW-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.35, ALogP 3.59, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1nnc(-c2cccc3ccccc23)c2cn(-c3cccc(Br)c3)nc12
InChIKey: GPQAMKRDGHYJDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 415.29, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): O=C(c1ccccc1)C1OC1C(=O)c1ccccc1
InChIKey: ADFLDJCSCJHDEY-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 252.27, ALogP 2.52, HBA 3, HBD 0, PSA 46.67, QED 0.62
Compound (SMILES): CC(N)C(=O)NC(CO)C(O)C(N)C=O
InChIKey: KBSVAZCLQHOLKP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 219.24, ALogP -3.3, HBA 6, HBD 5, PSA 138.67, QED 0.3
Compound (SMILES): C(=Cc1c[nH]c2ccccc12)c1ccc2ccccc2n1
InChIKey: XBSNGDJJHAYDLC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 = 10314 nM (pChEMBL 4.989999771118164)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): O=c1s[nH]c2ccccc12
InChIKey: DPBKQJOOSMJCFX-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 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): Cc1ccc(OCC(=O)NCCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: VDXHDDWOEJZHOI-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 384.22, ALogP 3.34, HBA 5, HBD 1, PSA 94.36, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCn3nnc4ccccc43)CC2)cc1
InChIKey: VOOJGSHYFOWEOV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6105 nM (pChEMBL 5.210000038146973)
Descriptors: MW 365.44, ALogP 2.18, HBA 6, HBD 0, PSA 63.49, QED 0.69
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc(=O)n(CCCN(C)C)c4c3CCC4)sc2c1
InChIKey: RKVQWUDDBUYERK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 12293 nM (pChEMBL 4.909999847412109)
Descriptors: MW 457.63, ALogP 3.33, HBA 8, HBD 1, PSA 80.12, QED 0.41
Compound (SMILES): Cc1sc2nc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)nc(O)c2c1C
InChIKey: HOWQCAUYORZQFB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 77320 nM (pChEMBL 4.110000133514404)
Descriptors: MW 423.9, ALogP 4.1, HBA 7, HBD 3, PSA 112.41, QED 0.42
Compound (SMILES): COc1ccc(-c2cc3cc4c(cc3cn2)OCO4)cc1
InChIKey: BIAWRQJFFNQNFC-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 279.3, ALogP 3.64, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): c1ccc(-c2cc3cc4c(cc3cn2)OCO4)cc1
InChIKey: OOYRZAMSXKKWKK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 249.27, ALogP 3.63, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): CC1(C)Oc2ccc([N+](=O)[O-])cc2O1
InChIKey: XCEHELWIDYNWCU-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.17, ALogP 2.1, HBA 4, HBD 0, PSA 61.6, QED 0.51
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O
InChIKey: WAHMXQPZUFFUBT-SXGWCWSVSA-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 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 415.42, ALogP 3.55, HBA 7, HBD 1, PSA 114.12, QED 0.56
Compound (SMILES): C(=NOCCc1ccccc1)c1cccnc1
InChIKey: JCVYFJONAJNXEU-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 = 13454 nM (pChEMBL 4.869999885559082)
Descriptors: MW 226.28, ALogP 2.67, HBA 3, HBD 0, PSA 34.48, QED 0.45
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: UHTHTRKDRDVHLD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 513.67, ALogP 1.15, HBA 9, HBD 3, PSA 129.73, QED 0.43
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: LAQGRWPEOFXCKF-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.75, ALogP 4.73, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): O=c1c2ccccc2[s+]([O-])n1-c1ccc(Cl)cc1
InChIKey: BEWJIJVEYLPDNZ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 277.73, ALogP 3.37, HBA 3, HBD 0, PSA 45.06, QED 0.64
Compound (SMILES): Cc1cc(=O)oc2c1c(C(F)(F)F)nn2-c1ccccc1
InChIKey: PJCOVHFYAIBIBN-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 tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 294.23, ALogP 3.31, HBA 4, HBD 0, PSA 48.03, QED 0.69
Compound (SMILES): O=C1OC(c2ccccc2)=C/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: SMZUTULIDFQMRT-FOWTUZBSSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.34, ALogP 4.84, HBA 5, HBD 0, PSA 82.58, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: XTGSAFBBNCNNMI-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 574.54, ALogP 4.58, HBA 5, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): CC(=O)c1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: YPDYLKCEGQIRNE-JXMROGBWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.48, ALogP 2.56, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): Cl.OC1(c2ccc(F)cc2)CCN(Cc2ccccc2)C1
InChIKey: LGIWQMCVBSXMQA-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  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 271.34, ALogP 2.92, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): O=C(COc1ccc(F)c(Cl)c1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: FVHKBZQBYVLIDA-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  2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 401.83, ALogP 4.43, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): Br.NCCc1cc(O)c(O)cc1O
InChIKey: MLACDGUOKDOLGC-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 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): Cc1cc(N2C(=O)Cc3ccccc3C2=O)ccc1C(C)C
InChIKey: RFNALUUJDJPIET-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.85, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): CCOc1ccc(NC(=O)CCN2CCN(C)CC2)cc1
InChIKey: WTEBPUFDVZMAST-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.39, ALogP 1.66, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1
InChIKey: NQAXYXKWUOWLNN-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 479.56, ALogP 5.19, HBA 8, HBD 1, PSA 81.41, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)CNC(=O)c2cccc(Cl)c2)nc1
InChIKey: ORYLNZSWLYSZGI-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  13050.2 nM (pChEMBL 4.883999824523926)
Descriptors: MW 303.75, ALogP 2.41, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CCN(C(C)=O)c1cnc(C=NNC(N)=S)c2ccccc12
InChIKey: WUJQBTMYHQXKTJ-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  6685 nM (pChEMBL 5.175000190734863)
Descriptors: MW 315.4, ALogP 1.77, HBA 4, HBD 2, PSA 83.61, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3cccc(O)c3c(=O)n2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: XFZVGZXCISTQLD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 521.57, ALogP 5.36, HBA 7, HBD 2, PSA 102.68, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: BQNYQKAQOAPYER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: RORG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.42, ALogP 5.1, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): C=C(C)C(Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)OO
InChIKey: AJERVVHSERWGFL-UXBLZVDNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.4, ALogP 3.98, HBA 6, HBD 3, PSA 96.22, QED 0.21
Compound (SMILES): N#CCN(N=Nc1ccccc1)c1ccccc1
InChIKey: DGASXQYWYKMVJG-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 9413 nM (pChEMBL 5.03000020980835)
Descriptors: MW 236.28, ALogP 3.72, HBA 3, HBD 0, PSA 51.75, QED 0.46
Compound (SMILES): CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1OCC
InChIKey: ZGDFFSNVJPHUFQ-WOJGMQOQSA-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 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 478.93, ALogP 4.71, HBA 7, HBD 1, PSA 86.22, QED 0.44
Compound (SMILES): CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: XHZUXZOXFPZASJ-SVBPBHIXSA-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  41180 nM (pChEMBL 4.385000228881836)
Descriptors: MW 475.61, ALogP 5.75, HBA 3, HBD 1, PSA 74.68, QED 0.49
Compound (SMILES): Nc1ccccc1/N=c1\ssnc1Cl
InChIKey: QPIGZOLUJQKPPR-FLIBITNWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.74, ALogP 2.67, HBA 5, HBD 1, PSA 51.27, QED 0.62
Compound (SMILES): COc1cccc2sc3cc(NCCCN4CCOCC4)ccc3c(=O)c12
InChIKey: FRTWSGLWRQWCRC-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  10600 nM (pChEMBL 4.974999904632568)
Descriptors: MW 384.5, ALogP 3.56, HBA 6, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): CCc1ccccc1NC(=O)N1CCc2ccccc2C1
InChIKey: ZXGPWOZBZZJGFF-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 > 29931 nM (pChEMBL 4.52400016784668)
Descriptors: MW 280.37, ALogP 3.84, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: HHGHBIFKWRNLAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 398.58, ALogP 4.11, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): O=C1c2cccc(Br)c2SCN1c1ccccc1
InChIKey: ULNACOSQVDBHCL-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 320.21, ALogP 4.16, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O)c1ccccc1
InChIKey: IBNYNKGIOIQPPU-UQDLVMFPSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 412.45, ALogP 3.93, HBA 7, HBD 1, PSA 89.07, QED 0.38
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1Cl
InChIKey: IDUZENNRZGYEBI-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 400.86, ALogP 4, HBA 5, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): Cn1c(=O)c2nc(COc3ccccc3)[nH]c2n(C)c1=O
InChIKey: QIQXXFPSAXJCFM-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 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 286.29, ALogP 0.54, HBA 6, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): COc1ccc2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)[nH]c2c1
InChIKey: IBZRKMKDMSMLHQ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 363.46, ALogP 3.76, HBA 3, HBD 1, PSA 48.57, QED 0.77
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CCCC2)c1)c1ccccc1Br
InChIKey: XQZSGWOACHZMLU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.28, ALogP 4.83, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CC(C)CN1CCN(Cc2cccn2-c2ccc(Cl)cn2)CC1CCO
InChIKey: OYSLVFNTDRXNFB-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71500 nM (pChEMBL 4.145999908447266)
Descriptors: MW 376.93, ALogP 3.05, HBA 5, HBD 1, PSA 44.53, QED 0.81
Compound (SMILES): CCCCN(Cc1cc2cc(Cl)ccc2nc1O)C(=O)c1ccccc1
InChIKey: DEFBJXIUPUFOLP-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 368.86, ALogP 5.04, HBA 3, HBD 1, PSA 53.43, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4)C3)sc2c1
InChIKey: RQGRQDUTHNCNMQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8916 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.5, ALogP 2.69, HBA 6, HBD 1, PSA 96.44, QED 0.71
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: MJQVGEIQBFROAZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.93, ALogP 2.76, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): COC(=O)c1c(NC(=O)C=Cc2cccs2)sc2c1CCC(C)C2
InChIKey: XEBZISJNRUTMLN-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 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 361.49, ALogP 4.37, HBA 5, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCOC(=O)C1(C)Oc2ccccc2C(C(=O)OC)=C1C(=O)OC
InChIKey: HQMRQYFXJJVIIJ-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 = 23630 nM (pChEMBL 4.630000114440918)
Descriptors: MW 334.32, ALogP 1.5, HBA 7, HBD 0, PSA 88.13, QED 0.61
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIKey: PTJOVZQFQNDNKR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 417.4, ALogP 2.44, HBA 8, HBD 2, PSA 136.87, QED 0.42
Compound (SMILES): Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O
InChIKey: IUPDQKLAXUTBLE-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 = 8992 nM (pChEMBL 5.050000190734863)
Descriptors: MW 261.28, ALogP 3.27, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)c1C
InChIKey: LLVSVPLTBJKUOS-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 401.53, ALogP 2.52, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): NC(=O)c1ccccc1OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: CKDBNEKVMASYTO-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  3280 nM (pChEMBL 5.484000205993652)
Descriptors: MW 352.43, ALogP 2.65, HBA 3, HBD 1, PSA 72.63, QED 0.87