lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(CN2CCCCC2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: WVRPQVKOKVUQDN-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.61, HBA 5, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): CCC(C)[C@H]1CN=C(N)N1CCc1cccc2ccccc12
InChIKey: MDPOGOQDVGOVFA-XPKAQORNSA-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  6060 nM (pChEMBL 5.2179999351501465)
Descriptors: MW 295.43, ALogP 3.43, HBA 3, HBD 1, PSA 41.62, QED 0.92
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)CC(C)C)nn3CC(C)C
InChIKey: GWBHDJPGXRBLQW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 354.45, ALogP 4.23, HBA 5, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): COc1ccccc1N=C1SC(C(=O)Nc2ccccc2)CC(=O)N1C
InChIKey: DIOVFQDACQWMEM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.45, ALogP 3.29, HBA 5, HBD 1, PSA 71, QED 0.9
Compound (SMILES): Cc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1
InChIKey: KGWNDNYWWSDMQJ-FOWTUZBSSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54748 nM (pChEMBL 4.26200008392334)
Descriptors: MW 298.37, ALogP 3.25, HBA 4, HBD 1, PSA 69.96, QED 0.88
Compound (SMILES): O=C(C(=O)N(Cc1ccccc1)Cc1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: BUOJCGYGZKEHTC-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 444.53, ALogP 6.25, HBA 2, HBD 1, PSA 53.17, QED 0.24
Compound (SMILES): O=C(N[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: HRLWGJCFIVNEJR-IMCUCBJTSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 754.88, ALogP 6.02, HBA 7, HBD 4, PSA 150.06, QED 0.1
Compound (SMILES): Cc1ccc(C2(SCC(N)C(=O)O)c3ccccc3-c3ccccc32)cc1
InChIKey: YWCIZQDYPYCAPN-UHFFFAOYSA-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  32500 nM (pChEMBL 4.48799991607666)
Descriptors: MW 375.49, ALogP 4.41, HBA 3, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)CCc2ccccc2)n1
InChIKey: HOSRULXZOGIGJT-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
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: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 337.38, ALogP 2.14, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): CC(=O)OC1C2CCC1C([N+]1(C)CCCCC1)CC2.[I-]
InChIKey: ICZDQTZIVWSBQZ-UHFFFAOYSA-M
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 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 266.4, ALogP 2.74, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CCN(CC)CCCNc1[nH]c2ccccc2c2nc3ccc(OC)cc3c1-2.Cl
InChIKey: PECPEZMGNAAPGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.5, ALogP 4.97, HBA 4, HBD 2, PSA 53.18, QED 0.43
Compound (SMILES): CC(O)CN(CC(C)O)c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
InChIKey: MTICILMIBQZPDG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3972 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 2.73, HBA 5, HBD 2, PSA 86.84, QED 0.53
Compound (SMILES): C=CC(=O)N1C/C(=C/c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1
InChIKey: JTMAQMMHQYJZRV-WHYMJUELSA-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  49690 nM (pChEMBL 4.303999900817871)
Descriptors: MW 365.38, ALogP 4.03, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)c3cnn(C(C)C)c3)C2)cc1
InChIKey: HHMZSPDFNQAUNA-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.5, ALogP 4.3, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1
InChIKey: SSTKFZVKVKZALO-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): Homogeneous Time Resolved Fluorescence (HTRF)-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.51, ALogP 3.38, HBA 6, HBD 1, PSA 81.01, QED 0.59
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)c2ccc(O)c(O)c2)n[nH]1
InChIKey: CYLSSQVEPVKJTQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 357.39, ALogP 2.87, HBA 7, HBD 3, PSA 108.33, QED 0.35
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1cccc2ccccc12
InChIKey: DVPGJFJTYKYKCN-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.38, ALogP 3.01, HBA 5, HBD 1, PSA 77.98, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1OC
InChIKey: YAYCNHIPRYUGGV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 421.5, ALogP 1.32, HBA 10, HBD 1, PSA 107.71, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1cc([N+](=O)[O-])cc2sn(-c3ccccc3)c(=O)c12
InChIKey: AYZDQVYNYJBLIC-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 497.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.3, ALogP 3.9, HBA 6, HBD 0, PSA 113.9, QED 0.24
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1
InChIKey: NUQRZCQCNZXQOX-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 527.52, ALogP 3.03, HBA 6, HBD 1, PSA 105.25, QED 0.59
Compound (SMILES): N#Cc1ccccc1NC(=O)Cn1sc2ccccc2c1=O
InChIKey: TYWLFGIIOPUPKZ-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 = 7206 nM (pChEMBL 5.139999866485596)
Descriptors: MW 309.35, ALogP 2.57, HBA 5, HBD 1, PSA 74.89, QED 0.81
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccccc1
InChIKey: IXIOZGMQTSWFMF-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.23, QED 0.7
Compound (SMILES): CN1CCCN(S(=O)(=O)c2ccccc2)CC1.Cl
InChIKey: RGTBLHRGACOPRZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 254.35, ALogP 1.01, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: YJPCOBJYDIPZJZ-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 507.7, ALogP 4.76, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: JSIGVWQFCYFJMS-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 327.82, ALogP 4.33, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: FRHNCSSFGOEQQE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.56, ALogP 2.7, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: PLWWHADGKMJVJN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.48, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc(Cl)cc1
InChIKey: JADGLVYNRHIESM-UHFFFAOYSA-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 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.85, ALogP 4.62, HBA 5, HBD 1, PSA 81.43, QED 0.46
Compound (SMILES): Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(F)cc2)c1=O
InChIKey: QUCVKTPJAHVUFN-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 = 510.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 420.47, ALogP 1.56, HBA 7, HBD 2, PSA 102.32, QED 0.52
Compound (SMILES): COc1ccc(OC)c2nc3c(C(=O)NCCN(C)C)cccc3nc12.Cl
InChIKey: GTXSOJXQRYXSCB-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 46499 nM (pChEMBL 4.329999923706055)
Descriptors: MW 354.41, ALogP 2.09, HBA 6, HBD 1, PSA 76.58, QED 0.68
Compound (SMILES): Oc1c(Cl)cccc1Cc1cc(Cl)cc(Cl)c1O
InChIKey: FPYKANAPFVRJCL-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 303.57, ALogP 4.65, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: XDSVMTMYPYUZAW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.75, ALogP 4, HBA 1, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: IFDRWBJOTJATPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.96, ALogP 3.27, HBA 4, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): Cn1nccc1C(=O)N[C@H]1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZFXSRSREUVYGOD-AWEZNQCLSA-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.37, ALogP 2.55, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): Cc1ccc(C)c(-n2[se]c3ccccc3c2=O)c1
InChIKey: SYBMIRMSJKHPAC-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 302.24
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: XAYUBJJWLVNUMR-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 467.59, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1ccccc1
InChIKey: DPVPHYOPLSXYTF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  27300 nM (pChEMBL 4.564000129699707)
Descriptors: MW 314.34, ALogP 3.7, HBA 4, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3nc(O)oc3c2)c(C)c1
InChIKey: MAWMGCNNJXKZMS-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  62700 nM (pChEMBL 4.203000068664551)
Descriptors: MW 318.35, ALogP 2.95, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): O=C(C1CCCCN1Cc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UAVVWGVYWGLLEB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 442.95, ALogP 3.95, HBA 5, HBD 0, PSA 69.93, QED 0.52
Compound (SMILES): O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCN(C(=S)NC2CC2)CC1
InChIKey: NKPNMXNPHFKGOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 473.25, ALogP 3.1, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): Fc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: GMPLQDWACPFCAF-FLIBITNWSA-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 246.72, ALogP 3.23, HBA 4, HBD 0, PSA 25.25, QED 0.71
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)NC1CCCC1
InChIKey: HJLVADIYJRSVIR-PEZBUJJGSA-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 polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 416.48, ALogP 4.53, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1-c1nc2ccccc2s1
InChIKey: AFZGIXXHGWBHHD-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 284.37, ALogP 3.66, HBA 5, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N/c3ccc4ccccc4c3)NC2=O)cc(Cl)c1OCC(=O)O
InChIKey: ACGNBGCZLANJSP-RGVLZGJSSA-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 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.95, ALogP 5.25, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccccc2Cl)no1)c1ccccc1
InChIKey: KDAHODOKKYYJCV-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.81, ALogP 3.47, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): CN(C)C(CNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccccc1
InChIKey: NDAIWXAKSLKACX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 365.48, ALogP 2.45, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1.Cl
InChIKey: XXYGRVCBANPOMQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 322.47, ALogP 2.67, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)CCSc2nnc(C)s2)cc1
InChIKey: KFKRUVJHCLMZIC-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.44, ALogP 3.37, HBA 6, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): CC(Oc1cccc(Br)c1)C(=O)NNC(=O)c1ccccn1
InChIKey: ONFHZHKPXDHPAR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7184 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.2, ALogP 2.07, HBA 4, HBD 2, PSA 80.32, QED 0.81
Compound (SMILES): Cc1cc(O)nc(Nc2cccc(F)c2)n1
InChIKey: YHDOLNHAZZQLGN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 8538 nM (pChEMBL 5.070000171661377)
Descriptors: MW 219.22, ALogP 2.37, HBA 4, HBD 2, PSA 58.04, QED 0.81
Compound (SMILES): COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC(=O)c3ccccc3)N21.O=C(O)C(F)(F)F
InChIKey: AOIHLUDHZUYAGX-NUPZEALBSA-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 491.57, ALogP 2.39, HBA 8, HBD 0, PSA 96.35, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: FUXBCYQCVKTGCT-JQIUPULWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 501.91, ALogP 5.07, HBA 8, HBD 2, PSA 156.84, QED 0.24
Compound (SMILES): Cc1nnc(/N=c2\ssnc2Cl)o1
InChIKey: QXJVAZJQJDPXQL-DAXSKMNVSA-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 234.69, ALogP 1.78, HBA 7, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): COc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)Cc3ccccc3)cc2)C(C)C)cc1
InChIKey: NEOQFYDOUBKKJL-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 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1785]
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 509.67, ALogP 3.96, HBA 5, HBD 2, PSA 87.74, QED 0.36
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)n3c2c1
InChIKey: MITZTRNYXFKKKQ-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 459.6, ALogP 5.38, HBA 7, HBD 0, PSA 63.39, QED 0.33
Compound (SMILES): Cn1sc(=O)c2ccccc21
InChIKey: GZKBHFYWYXKWJQ-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 165.22, ALogP 1.6, HBA 3, HBD 0, PSA 22, QED 0.58
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: HKLRRVPCRDVDOT-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29
Compound (SMILES): COc1ccc(C(=O)NC2CCSc3ccccc32)cc1S(N)(=O)=O
InChIKey: ZKQYOMMTUKXQNU-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 Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 2.31, HBA 5, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): O=C(O)COc1ccc2ccccc2c1
InChIKey: RZCJYMOBWVJQGV-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 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1
InChIKey: NXGVLZVLFRXGGW-LSFURLLWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.24, ALogP 4.22, HBA 8, HBD 1, PSA 149.86, QED 0.3
Compound (SMILES): O=c1c(Br)ccc(Br)cc1Br
InChIKey: MXXSTRTVSOUGQE-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 6137 nM (pChEMBL 5.210000038146973)
Descriptors: MW 342.81, ALogP 3.33, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): O=C1C(C2=NC(c3ccccn3)C3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)C23)=C(O)c2ccccc21
InChIKey: DPGALCLDAHJUIH-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 519.44, ALogP 4.45, HBA 7, HBD 1, PSA 109.16, QED 0.51
Compound (SMILES): O=c1c2[nH]c3ccc(F)cc3c2ncn1CCc1ccc(O)c(O)c1
InChIKey: UZAAPUCZLGXYBA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.33, ALogP 2.67, HBA 5, HBD 3, PSA 91.14, QED 0.5
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N
InChIKey: XRJBVWFHDHOWJP-SKXFTCKDSA-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 > 71422 nM (pChEMBL 4.145999908447266)
Descriptors: MW 611.92, ALogP 6, HBA 5, HBD 2, PSA 75.19, QED 0.26
Compound (SMILES): COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc(OC)c1OC
InChIKey: OXYMTUAPHIXAGJ-VCHYOVAHSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.44, ALogP 2.85, HBA 8, HBD 1, PSA 78.59, QED 0.53
Compound (SMILES): O=C1C(=Cc2ccco2)CCC1=Cc1ccco1
InChIKey: UIVKNNAQRINTRE-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 > 71457 nM (pChEMBL 4.145999908447266)
Descriptors: MW 240.26, ALogP 3.7, HBA 3, HBD 0, PSA 43.35, QED 0.75
Compound (SMILES): Br.CN(C)c1nc(=NCc2cccs2)ss1
InChIKey: BQUMDURJWIQSOG-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 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 257.41, ALogP 2.43, HBA 6, HBD 0, PSA 28.49, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3nc(O)cc(O)c3s2)cc1
InChIKey: FICVPGHLAOAHHB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  97844 nM (pChEMBL 4.008999824523926)
Descriptors: MW 391.47, ALogP 2.56, HBA 8, HBD 3, PSA 104.57, QED 0.53
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1C(=O)C1CC1
InChIKey: BMUZQPIUADMFQB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.55, ALogP 2.79, HBA 6, HBD 0, PSA 104.07, QED 0.49
Compound (SMILES): CC1=C(SCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: DVPALWYMAIMQJF-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 294.38, ALogP 4.27, HBA 3, HBD 0, PSA 34.14, QED 0.85
Compound (SMILES): CC(C)(C)CCN1C[C@@H]2[C@@H](CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
InChIKey: GSJIGYLGKSBYBC-OSYLJGHBSA-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 (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 369.34, ALogP 4.34, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1cc2ccccc2ccc1=NO
InChIKey: UJCPQXFSVCLHRC-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 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 201.22, ALogP 2.14, HBA 3, HBD 1, PSA 41.82, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1
InChIKey: IVAFWYSYNSSCQT-SNVBAGLBSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 325.33, ALogP 2.14, HBA 5, HBD 3, PSA 112.91, QED 0.66
Compound (SMILES): N#Cc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1
InChIKey: OEPYBEKSRDQVHV-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.36, ALogP 0.37, HBA 5, HBD 3, PSA 103.25, QED 0.55
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1
InChIKey: WDLOAZRRNZIROR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 321.36, ALogP 0.48, HBA 8, HBD 2, PSA 112.13, QED 0.59
Compound (SMILES): COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
InChIKey: LZFCMQGJYDDMEQ-RQZCQDPDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.26, ALogP 2.52, HBA 4, HBD 1, PSA 84.96, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: MESKWLXKTLBNGU-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type Slack (unknown origin) expressed in HEK293 cells measured by whole-cell electrophysiology assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.99, ALogP 1.88, HBA 5, HBD 1, PSA 82.19, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)[nH]n1
InChIKey: UMVOCLFQYIMBQN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.37, ALogP 2.85, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
InChIKey: GGZZISOUXJHYOY-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccccc1
InChIKey: MBOLZWGJNSKUQE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.4, ALogP 3.07, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1
InChIKey: IGTQDVNQASXDQX-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.42, ALogP 3.52, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-c1ccccc1C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: HMLIJGSRQAHTFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92454 nM (pChEMBL 4.033999919891357)
Descriptors: MW 758.84, ALogP 9.31, HBA 2, HBD 0, PSA 34.14, QED 0.1
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IYOYRXNSHLXJBV-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.46, ALogP 2.24, HBA 7, HBD 1, PSA 118.85, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: JGRLFIKSGGTASH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.82, ALogP 3.86, HBA 7, HBD 0, PSA 79.65, QED 0.58
Compound (SMILES): CCC(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: PGSAXCJWCDSMCF-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 521.73, ALogP 5.32, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): Nc1ccccc1C#Cc1ccc([N+](=O)[O-])cc1
InChIKey: JCJSOROVNUFQFY-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 238.25, ALogP 2.58, HBA 3, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: YHYFBIDRNOUKBC-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)c1
InChIKey: DGQWIHOPQAGTEQ-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 527.69, ALogP 4.91, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccc(Br)cc2)cc1C
InChIKey: RWIDVNVZMYWKDU-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 484.37, ALogP 1.96, HBA 5, HBD 3, PSA 113.6, QED 0.5