lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: OEAHGZLUGWRQPD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 413.48, ALogP 3.17, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): Clc1nss/c1=N\c1ccc2ncccc2c1
InChIKey: NXVOTFWTHSKCGV-KAMYIIQDSA-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 279.78, ALogP 3.64, HBA 5, HBD 0, PSA 38.14, QED 0.64
Compound (SMILES): COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O
InChIKey: DIQVRTKHSPGCNE-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 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 255.23, ALogP 1.12, HBA 6, HBD 1, PSA 95.17, QED 0.82
Compound (SMILES): COCCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1
InChIKey: PNSYBLQHHMKWBI-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.39, ALogP 1.2, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COCCCNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(OC)cc4c3CCN2C1=O
InChIKey: KEBCUCLTOOWJGJ-NZAVVRQOSA-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  7560 nM (pChEMBL 5.120999813079834)
Descriptors: MW 608.78, ALogP 3.76, HBA 6, HBD 2, PSA 113.2, QED 0.38
Compound (SMILES): Oc1cc(CNC2CCCCC2)c(O)cc1CNC1CCCCC1
InChIKey: KLOQXDRZVQWPHQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 332.49, ALogP 3.94, HBA 4, HBD 4, PSA 64.52, QED 0.6
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)n1cnccc1=O)c1ccccc1
InChIKey: AFTYRGSRPBTOIY-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.35, ALogP 2.05, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc([N+](=O)[O-])cc3)C(C)C)cc2)cc1
InChIKey: OTYMYFUZQJTBTD-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.64, ALogP 4.02, HBA 6, HBD 2, PSA 121.65, QED 0.27
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: JPANQFIORHJURS-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 361.83, ALogP 4.99, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2o1)c1ccco1
InChIKey: ZGVQSQNUUWRKKF-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 > 92517 nM (pChEMBL 4.033999919891357)
Descriptors: MW 298.34, ALogP 3.06, HBA 4, HBD 1, PSA 58.62, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIKey: DCGQZOVEUHQZLA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.62, ALogP 4.01, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: GGYRPAOZNOBUSJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: NISNWVZYKYOKOX-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 = 4866 nM (pChEMBL 5.309999942779541)
Descriptors: MW 370.41, ALogP 4.84, HBA 4, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCOc3ccccc32)ccc1Cl
InChIKey: ULGAPDPVMWAJBK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.83, ALogP 2.24, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): COc1ccc(Oc2cnn(-c3ccc(C)cc3)c(=O)c2Cl)cc1
InChIKey: VSMUYFRHCILEHI-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.78, ALogP 4, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): OC(COc1ccc(CNCCc2ccccc2F)cc1)CN1CCCCC1
InChIKey: UEPUESIGVKPOIH-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 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 386.51, ALogP 3.38, HBA 4, HBD 2, PSA 44.73, QED 0.61
Compound (SMILES): O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(cc21)OCO3
InChIKey: YYDLFVZOIDOGSO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.26, ALogP -0.99, HBA 6, HBD 4, PSA 108.25, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O
InChIKey: CFKXLZMHZOCZAV-UYECAPCLSA-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 558.72, ALogP 3.48, HBA 7, HBD 3, PSA 131.03, QED 0.33
Compound (SMILES): CN1CCNC(=O)C1CC(=O)NCCc1ccccc1F
InChIKey: KEINNDRYVWLXGF-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 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.34, ALogP 0.3, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1
InChIKey: OLXJZFCAHOYHSL-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.17, ALogP 1.92, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: HRHZCBHIGBSZLL-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 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.46, ALogP 2.07, HBA 6, HBD 0, PSA 68.61, QED 0.7
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1
InChIKey: JUDZIDYGKVELIC-FMFHQTEESA-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 3714 nM (pChEMBL 5.429999828338623)
Descriptors: MW 897.1, ALogP -1.97, HBA 22, HBD 6, PSA 311.22, QED 0.03
Compound (SMILES): COc1ccc(C(=O)NC(C(=O)O)c2ccccc2)cc1
InChIKey: MBNRIDZSQPHJRF-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 285.3, ALogP 2.25, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: MBTZPOAHUSXGKN-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 404.39, ALogP 4.36, HBA 4, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): COc1ccc(Oc2c(C3CC3)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: BOSONUOCNBJILM-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 348.4, ALogP 4.22, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccccc1OCCCN1CCOCC1
InChIKey: VQZSRUVSNOEJHB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 1.7, HBA 5, HBD 0, PSA 64.84, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: AVXQTBRECTZDJT-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 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 428.53, ALogP 4.72, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NNWSLHUVQSYOBD-NTMALXAHSA-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 273.73, ALogP 3, HBA 6, HBD 0, PSA 68.39, QED 0.48
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccccc2)n1
InChIKey: UUJNFFPMNMRHOQ-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 309.33, ALogP 2.24, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): CCN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21
InChIKey: FUZWNBTVQCZRHI-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  39280 nM (pChEMBL 4.406000137329102)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): O=C(c1ccccc1)n1sc2ccccc2c1=O
InChIKey: WHAFQSPDQFNSPQ-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 255.3, ALogP 2.75, HBA 4, HBD 0, PSA 39.07, QED 0.67
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C)c3)c2=O)cc1
InChIKey: DMMBVVPSIDEESL-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 342.78, ALogP 4, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)CC)cc2)cc1
InChIKey: ZHBDEKIXYRCUDC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.7, ALogP 4.76, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(O)C12
InChIKey: ZVLOPMNVFLSSAA-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2737 nM (pChEMBL 5.563000202178955)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1OC
InChIKey: UALNPHZZBNFEHQ-VULFUBBASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 522.54, ALogP 3.56, HBA 10, HBD 2, PSA 163.97, QED 0.19
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JFXHTECZZIPNMK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 348.43, ALogP 4.27, HBA 6, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): CCCNc1nc(NCC)nc(OC)n1
InChIKey: IFOHPPLTDPGSFV-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 211.27, ALogP 1.13, HBA 6, HBD 2, PSA 71.96, QED 0.73
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: BTVTYTFKDAIDDQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.63, ALogP 0.98, HBA 9, HBD 3, PSA 129.73, QED 0.42
Compound (SMILES): O=C1CCN(C(=O)Nc2cc(Cl)ccc2C(=O)O)CC1
InChIKey: OEDPIDGOCKYMMY-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 296.71, ALogP 2.24, HBA 3, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: GKEKJSRJUZQPFD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 33745 nM (pChEMBL 4.46999979019165)
Descriptors: MW 519.56, ALogP 3.38, HBA 8, HBD 2, PSA 153.56, QED 0.24
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)c2)CC1
InChIKey: XQRNZTPTNJWESO-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 484.5, ALogP 1.75, HBA 5, HBD 1, PSA 90.03, QED 0.63
Compound (SMILES): CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O
InChIKey: WRBGCYVAJRRQKP-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 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.54, ALogP -0.15, HBA 10, HBD 4, PSA 159.82, QED 0.39
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCC(=O)OCOc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl
InChIKey: MORPKCHZPIUPET-PNCOJPCNSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 331.41, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): O=C1C=CC(=Nc2ccc(F)cc2)O1
InChIKey: QMFJBSXOQNAVIF-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 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 191.16, ALogP 1.97, HBA 3, HBD 0, PSA 38.66, QED 0.64
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(C)cc(C)c3)c2=O)cc1
InChIKey: RTIGBOQZDVBXCO-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1
InChIKey: SLQFXTLRDGKSLJ-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  3985 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.23, ALogP 3.66, HBA 5, HBD 1, PSA 85.61, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc(C(=O)N(C)C)c1C
InChIKey: FOJHSLLQSYMRRM-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  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 471.54, ALogP 3.14, HBA 7, HBD 2, PSA 117.8, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccccc4)cc23)cc1
InChIKey: LQOOUNTWEGUOHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FOGOLCDILRHQFX-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 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 493.01, ALogP 2.94, HBA 7, HBD 1, PSA 74.88, QED 0.4
Compound (SMILES): Nc1nc2ccccc2n1C(=O)Cc1ccccc1
InChIKey: VWWRVMYNXWIBJG-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 251.29, ALogP 2.5, HBA 4, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): Cc1c(CCCl)c(Cl)n2c(nc3ccccc32)c1C#N
InChIKey: FUFPNFLKYVGOQV-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 = 3856 nM (pChEMBL 5.409999847412109)
Descriptors: MW 304.18, ALogP 4.1, HBA 3, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cc(CN(C)C)cc(N(CC)CCCl)c3)cc2)c1.Cl
InChIKey: ONFXWKXZNKTVMR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 641.69, ALogP 6.44, HBA 6, HBD 2, PSA 71.16, QED 0.18
Compound (SMILES): COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(C)cc3C(=O)N12
InChIKey: QOMQBRHGTWUFBO-PUWQJRQGSA-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 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 454.53, ALogP 4.7, HBA 4, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): Cc1cccc(NC2=NCC(=O)N2CCc2ccccc2)c1
InChIKey: XDOXNVNICLPTQR-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 = 866.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 293.37, ALogP 2.85, HBA 3, HBD 1, PSA 44.7, QED 0.94
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-UYRXBGFRSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnnn2C)n1
InChIKey: GAFJNNRESBBYAY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.31, ALogP 0.64, HBA 7, HBD 1, PSA 85.59, QED 0.82
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QTOQSFUMTPVZMK-KTLQOYRUSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 564.65, ALogP 5.01, HBA 5, HBD 2, PSA 75.19, QED 0.4
Compound (SMILES): O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCOCC1
InChIKey: QIUPMRNIFGBCHD-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.36, ALogP 2.88, HBA 5, HBD 0, PSA 68.46, QED 0.74
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-VIZOYTHASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)CC2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC
InChIKey: HVKSVHMVSKKKNT-KEAJMDEISA-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  4730 nM (pChEMBL 5.324999809265137)
Descriptors: MW 656.82, ALogP 4.94, HBA 6, HBD 2, PSA 113.2, QED 0.32
Compound (SMILES): COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O
InChIKey: JYXVVHHLNIBPJM-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.37, ALogP 3.47, HBA 5, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): COc1cc(NC(=O)c2cc(C3CC3)on2)ccc1Br
InChIKey: FWHKITHKTPMYIP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 > 5569 nM (pChEMBL 5.254000186920166)
Descriptors: MW 337.17, ALogP 3.58, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): O=C(COC(=O)c1cccnc1O)Nc1ccc(N2CCCCC2)cc1
InChIKey: VBYQESZTNWDYIO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 355.39, ALogP 2.57, HBA 6, HBD 2, PSA 91.76, QED 0.8
Compound (SMILES): O=c1c(Oc2ccc(O)cc2)c(Cl)cnn1-c1ccccc1
InChIKey: FAXJCHPLHYTAOD-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 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.73, ALogP 3.38, HBA 5, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: HZGZXCPCTCRQGY-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 461.54, ALogP 2.72, HBA 6, HBD 1, PSA 61.99, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-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 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): CC(C)(C)NC(=S)NNC=C1C=C(Br)C(=O)C(Br)=C1
InChIKey: SAVKSMXHMKVQHH-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 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.15, ALogP 2.78, HBA 3, HBD 3, PSA 53.16, QED 0.48
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)N1CCOCC1
InChIKey: FGMLYDACCCVTBO-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.42, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2C)cc1
InChIKey: RRQWGISRGWWMQJ-QGOAFFKASA-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 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 478.62, ALogP 3.62, HBA 5, HBD 0, PSA 75.51, QED 0.54
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccccc3Br)c2C(=O)OC)C1
InChIKey: KBKWXKVOIMUJPS-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 422.34, ALogP 5.06, HBA 4, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1cc(C)c(Br)cc1S(=O)(=O)NCc1ccccc1
InChIKey: JODWREZSBYTFJY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.27, ALogP 3.24, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nc(-c2ccncc2)cs1
InChIKey: ZBDLSEAEBSCDEZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 345.81, ALogP 3.88, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CCN(CC)CCNc1ncnc2c3ccccc3n(C)c12
InChIKey: DMACRWMQFLXWFV-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 297.41, ALogP 2.88, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: OACFYNAMKUYTKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.48, ALogP 3.41, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1S(=O)(=O)Nc1ccccc1
InChIKey: DKKVCVZREVPWAW-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 to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: IC50  52791 nM (pChEMBL 4.2769999504089355)
Descriptors: MW 282.28, ALogP 1.13, HBA 6, HBD 1, PSA 107.13, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IKHPZEWLKNUHAC-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 341.37, ALogP 3.37, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): Fc1cc(F)cc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: MUYSVNOTNMIVIH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 384.41, ALogP 4.55, HBA 6, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)CSc2nccn2-c2cccc(Cl)c2)no1
InChIKey: QPMBTJJJNOVMMA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 348.82, ALogP 3.55, HBA 6, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1F
InChIKey: CYMLHOVMFMXPAF-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  149.3 nM (pChEMBL 6.826000213623047)
Descriptors: MW 471.55, ALogP 4.09, HBA 5, HBD 2, PSA 91.65, QED 0.52
Compound (SMILES): O=C1c2cc(Br)ccc2OC2C=CC=CC12
InChIKey: QKIZIUWIGADUDD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.12, ALogP 3.14, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(cccc2N(C)C)C1=O
InChIKey: UASMVRRVZNRGSL-GSHUGGBRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 522.57, ALogP 4.16, HBA 5, HBD 2, PSA 85.35, QED 0.6
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1
InChIKey: FEVAIKKNKKBYKQ-YVYLOCOQSA-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 12546 nM (pChEMBL 4.900000095367432)
Descriptors: MW 967.15, ALogP -3.06, HBA 23, HBD 7, PSA 377.17, QED 0.02
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3C)s2)cc1
InChIKey: FIYHJBMFYFESMN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.42, ALogP 3.61, HBA 7, HBD 1, PSA 107.25, QED 0.51
Compound (SMILES): Cc1cccc(N(NC(=O)C(C)(C)O)C(=O)c2ccccc2)c1
InChIKey: INFVRTRIZNWRSP-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 2.44, HBA 3, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)ccc1OCC(=O)O
InChIKey: UWGAHRWJGIAEKU-LZYBPNLTSA-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 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 463.31, ALogP 3.81, HBA 6, HBD 2, PSA 97.22, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)cc1
InChIKey: UOSIKGNCJCOVJD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 505.68, ALogP 4.38, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): Cl.Cn1cccc1CNCCc1ccccc1
InChIKey: XKQOSNYYBHXUOL-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 214.31, ALogP 2.36, HBA 2, HBD 1, PSA 16.96, QED 0.76
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(Cl)cc3)c2=O)cc1
InChIKey: CJWGCKWFQNORJC-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 375.26, ALogP 5.46, HBA 4, HBD 0, PSA 44.12, QED 0.61