lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: PWUHTKASVHDMBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 320.78, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Cc1cc(Cl)nc(Cl)c1C(=O)NCCc1ccccc1
InChIKey: KXRLSPQNJRFUDI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 14335 nM (pChEMBL 4.840000152587891)
Descriptors: MW 309.2, ALogP 3.67, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3cc4c(cc3c2C(=O)NCCCN2CCOCC2)OCO4)cc1
InChIKey: XCXDCTWFAJESPM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 18638 nM (pChEMBL 4.730000019073486)
Descriptors: MW 502.61, ALogP 3.15, HBA 8, HBD 1, PSA 94.17, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCCCC1
InChIKey: JWYCCKLBGHJQDV-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 367.45, ALogP 1.64, HBA 6, HBD 1, PSA 71.64, QED 0.67
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: UQKQKXOUMICWBI-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.81, ALogP 4.05, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2OC1c1cc3ccccc3cc12
InChIKey: RRCFMWLKXOAGCC-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 = 1921 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.31, ALogP 2.61, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): COc1cc2sc3cc(NCC[C@@H]4CCCN4C)ccc3c(=O)c2cc1OC
InChIKey: GEECYOYNWIGYII-HNNXBMFYSA-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  6900 nM (pChEMBL 5.160999774932861)
Descriptors: MW 398.53, ALogP 4.33, HBA 6, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2cc(F)cc(F)c2O)cc1
InChIKey: SZLGECYDOOOGFM-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 279.24, ALogP 2.93, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): CCCCCCCCSC1=CC(=O)C(OC)=C(OC)C1=O
InChIKey: HJWWFWFGMWCDJK-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 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.43, ALogP 3.62, HBA 5, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): O=C(C[C@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@@H](CO)Cc1ccccc1
InChIKey: OURCUTDTVPFQQW-NPUBLJKKSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 586.7, ALogP 4.85, HBA 5, HBD 3, PSA 104.73, QED 0.25
Compound (SMILES): O=C(c1ccc(OC2CCN(C/C=C/c3ccc(F)cc3)CC2)cc1)N1CCCC1
InChIKey: KZBODIYZDSRMHQ-ONEGZZNKSA-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 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 408.52, ALogP 4.62, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): CN(C)C(CNC(=O)/C=C/c1cccc(Cl)c1)c1ccccc1
InChIKey: FEEBVMWXLMFHPL-VAWYXSNFSA-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  133.3 nM (pChEMBL 6.875)
Descriptors: MW 328.84, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1Cl
InChIKey: SNRULNAOELIADS-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 345.21, ALogP 2.89, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): O=C(O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIKey: UFCNXRFIGHNKSK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-8 [IC50 Assay]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.36, ALogP 2.25, HBA 4, HBD 2, PSA 83.05, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1cc(N3C(=O)C=CC3=O)ccc1-2
InChIKey: NLWCYSWJRWTLHP-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 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 318.33, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1
InChIKey: ALVRRAUOLORQPG-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  5697 nM (pChEMBL 5.24399995803833)
Descriptors: MW 331.39, ALogP 3.2, HBA 5, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): CCNc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12
InChIKey: PVHIGKNDYZNZIH-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 315.46, ALogP 4.04, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCC2)c2cccnc2)no1
InChIKey: VZSODILOJVVEDC-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.57, ALogP 2.9, HBA 7, HBD 2, PSA 126.66, QED 0.53
Compound (SMILES): COc1ccc2c(-c3ccc(OCCN4CCOCC4)cc3)c(-c3ccccc3OC)sc2c1
InChIKey: ILXCMUJJFOGPAV-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 475.61, ALogP 5.96, HBA 6, HBD 0, PSA 40.16, QED 0.31
Compound (SMILES): CC(=O)OCC[N+](C)(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SHIQLFRCVFUYEK-UHFFFAOYSA-M
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 617.81 nM (pChEMBL 6.210000038146973)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): COc1ccc(C=C2SC(=S)NC2=O)cc1
InChIKey: ORGCJYCWFZQEFX-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 251.33, ALogP 2.18, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1
InChIKey: KOJCAEZNGYCQTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 329.36, ALogP 1.31, HBA 6, HBD 1, PSA 90.41, QED 0.77
Compound (SMILES): O=C(OCCOc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: DIXICQFDJCPPHN-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  4298 nM (pChEMBL 5.367000102996826)
Descriptors: MW 509.02, ALogP 3.59, HBA 7, HBD 0, PSA 85.38, QED 0.4
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)c1cccnc1)NC1CCCCCC1
InChIKey: SZFUGNZGSLRJOU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.51, ALogP 3.62, HBA 4, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
InChIKey: RCBGGBMZYJSLJE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 312.24, ALogP 0.24, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): COc1ccc(OC)c(CN2CCCC(C(=O)c3sccc3C)C2)c1
InChIKey: ZZRMLNXVUYPBCR-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  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 359.49, ALogP 4.17, HBA 5, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccc4ccccc4c3)cs2)CC1.Cl
InChIKey: WYGZPXJYEVPPBG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 481.63, ALogP 4.47, HBA 7, HBD 0, PSA 54.26, QED 0.37
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3)ccc2N2CCOCC2)cc1
InChIKey: KPBUPCXCEQORSX-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 497.57, ALogP 3.35, HBA 7, HBD 2, PSA 106.2, QED 0.47
Compound (SMILES): O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIKey: QDEXQSCTPORRHN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67535 nM (pChEMBL 4.170000076293945)
Descriptors: MW 473.61, ALogP 4.55, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): COC(=O)[C@H](CC(C)C)N1Cc2cc(OC)cc(OC)c2-c2ccccc2S1(=O)=O
InChIKey: FWSNTOTUZAVUBL-SFHVURJKSA-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. (Class of assay: confirmatory) 
Measurement: IC50  23500 nM (pChEMBL 4.629000186920166)
Descriptors: MW 433.53, ALogP 3.46, HBA 6, HBD 0, PSA 82.14, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)n2c3ccccc3c3ccncc32)cc1
InChIKey: FVFDQLDLHVKRNV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Dose responses of compound inhibitions on streptokinase expression and effects on viability in Group A streptococci Measured in Microorganism System Using Plate Reader - 2014-03_Inhibitor_Dose_DryPowder_Viability_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1677]
Measurement: AC50 = 40863 nM (pChEMBL 4.389999866485596)
Descriptors: MW 286.33, ALogP 4.19, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C(F)(F)F)c1
InChIKey: KYCCKYAFTIXCTC-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 = 12807 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.34, ALogP 4.51, HBA 6, HBD 0, PSA 67.13, QED 0.62
Compound (SMILES): COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(N)=S
InChIKey: HHYLDEGKQSHYNO-FRKPEAEDSA-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 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 337.79, ALogP 1.48, HBA 6, HBD 2, PSA 94.53, QED 0.38
Compound (SMILES): COc1ccc(CN(C)C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c(OC)c1OC
InChIKey: GPFGFIKEYASIFV-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  6710 nM (pChEMBL 5.172999858856201)
Descriptors: MW 487.51, ALogP 3.04, HBA 9, HBD 0, PSA 120.68, QED 0.28
Compound (SMILES): CCCCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: ZFHVIZXOYAXPOK-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 269.73, ALogP 3.56, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c2)CC1
InChIKey: KYWTXVQRZCASBI-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 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 527.47, ALogP 3.41, HBA 6, HBD 1, PSA 82.19, QED 0.62
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)C(Cl)Cl)C(Cl)(Cl)Cl
InChIKey: NVXFVWXCRQGWNX-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 395.43, ALogP 3.87, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): COc1ccc(C)c(/N=c2\ssnc2Cl)c1
InChIKey: DHAQONAONMUQAV-BENRWUELSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.78, ALogP 3.41, HBA 5, HBD 0, PSA 34.48, QED 0.79
Compound (SMILES): CC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: RAKSDDMORMGWQQ-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.47, ALogP 4.2, HBA 8, HBD 0, PSA 83.04, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)C1CCN(C(=O)c2cccs2)CC1
InChIKey: ASSVGHKXXQORBR-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 328.44, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C1Nc2ccccc2/C1=C\NCCc1ccc(O)c(O)c1
InChIKey: AQSPRXUPUNFHEL-JLHYYAGUSA-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 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 296.33, ALogP 2.22, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): c1nc(NCC2CCCOC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: NWQZSQAVEPZDBP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 363.42, ALogP 3.86, HBA 6, HBD 1, PSA 65.5, QED 0.76
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1OC
InChIKey: LHOUJFCDUDGDQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  6386 nM (pChEMBL 5.195000171661377)
Descriptors: MW 360.41, ALogP 2.26, HBA 6, HBD 0, PSA 64.38, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2cnccc2C(=O)O)cc1
InChIKey: DOLQEAANPDFGED-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 272.26, ALogP 2.04, HBA 4, HBD 2, PSA 88.52, QED 0.89
Compound (SMILES): COC(=O)c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccc(OC)cc12
InChIKey: BNELERHTDAFBTA-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.46, ALogP 3.77, HBA 6, HBD 0, PSA 69.67, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCNC2CCCCCC2)cc1
InChIKey: GXXPJAVLFRFYHJ-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 = 494.63 nM (pChEMBL 6.309999942779541)
Descriptors: MW 217.36, ALogP 3.54, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1N1C(=O)C=CC1=O
InChIKey: UFFVWIGGYXLXPC-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 = 13642 nM (pChEMBL 4.869999885559082)
Descriptors: MW 268.23, ALogP 0.55, HBA 4, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): COc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl
InChIKey: MUZQPDBAOYKNLO-CJJIHIERSA-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 > 92384 nM (pChEMBL 4.033999919891357)
Descriptors: MW 315.37, ALogP 1.05, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCCN2C)c(C)c1
InChIKey: OHFQNJAIZIYKSC-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 246.35, ALogP 2.64, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1nc(O)nc(O)c1N
InChIKey: JWHFIZAJSVVAAL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 334.29, ALogP 0.27, HBA 9, HBD 4, PSA 156.89, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: KQEADXFHFJZFID-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 394.43, ALogP 3.12, HBA 6, HBD 1, PSA 86.63, QED 0.49
Compound (SMILES): COC(=O)COc1c(Cl)cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1OC
InChIKey: IUKVXOJSVKRJDB-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 436.85, ALogP 2.55, HBA 8, HBD 4, PSA 142.58, QED 0.41
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(NCc3ccccc3)c2=O)cc1
InChIKey: BUBKAZGCPPCWCH-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.85, ALogP 4.62, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C1O)C2(C)C31CO1
InChIKey: CLNDGDZYSDRNSO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 > 85438 nM (pChEMBL 4.067999839782715)
Descriptors: MW 518.56, ALogP 1.38, HBA 10, HBD 1, PSA 133.42, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)[C@H](C)c3ccccc3)cc2)cc1
InChIKey: FBWNVAIYJHOLGJ-OAQYLSRUSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 465.62, ALogP 3.9, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CCOC(=O)CCCNC(=O)c1cncc(Br)c1
InChIKey: GVUFOWYYJWCUKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.17, ALogP 1.92, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)c3ccccc23)cc1OC
InChIKey: MPFVGCKCDAPQGP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 323.35, ALogP 3.81, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc[n+](C)cc2)c1.[I-]
InChIKey: MDSOBMWRMIDIQR-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 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 241.31, ALogP 2.38, HBA 1, HBD 1, PSA 32.98, QED 0.8
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Cl)cc1
InChIKey: XPDJOZLREKVJRB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15300 nM (pChEMBL 4.815000057220459)
Descriptors: MW 489.31, ALogP 4.73, HBA 5, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)c(Cl)cc1Cl
InChIKey: RSVXEXIWBMQVBW-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 417.34, ALogP 3.61, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccc(Cl)cc1Cl
InChIKey: BMVZJARKWWUXIS-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1S(C)(=O)=O
InChIKey: AZDBNCXFIOWMOS-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.27, ALogP 0.86, HBA 4, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): Cc1[nH]nc(-c2ccc(OCCN3CCOCC3)cc2O)c1-c1ccc(Cl)cc1
InChIKey: UGNGPGLEEKDEHQ-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.91, ALogP 4.12, HBA 5, HBD 2, PSA 70.61, QED 0.64
Compound (SMILES): Cn1c(NCC(=O)c2ccc(O)c(O)c2)nc2ccccc21
InChIKey: RIVFZTDDXDTXNS-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 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 297.31, ALogP 2.28, HBA 6, HBD 3, PSA 87.38, QED 0.51
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC(=O)c1coc2ccccc12
InChIKey: CLAFJHNZUIWIOO-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 315.71, ALogP 4.04, HBA 3, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)C1
InChIKey: WKOWCFSOTGENFH-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 20720 nM (pChEMBL 4.679999828338623)
Descriptors: MW 370.45, ALogP 4.88, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)C3CCCO3)c2C(=O)OC(C)C)cc1
InChIKey: DSMWNMWUKUDDGO-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 387.5, ALogP 4.66, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1C
InChIKey: ABZZSNMQOGMOQM-BENRWUELSA-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 = 95400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 256.78, ALogP 3.71, HBA 4, HBD 0, PSA 25.25, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: CCIYCBXQMCURTA-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 502.62, ALogP 2.68, HBA 8, HBD 1, PSA 84.11, QED 0.35
Compound (SMILES): Cc1ccc2nc(-n3sc4ccccc4c3=O)sc2c1
InChIKey: CEJBIJRQICGVAV-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 298.39, ALogP 3.97, HBA 5, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COc1cc(OC)c(C(=O)O/N=C(\N)c2ccc(C)cc2)cc1OC
InChIKey: WKZLOBWJCQENOT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 344.37, ALogP 2.5, HBA 6, HBD 1, PSA 92.37, QED 0.37
Compound (SMILES): S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCCC1
InChIKey: PVTWNSAJELJREA-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 364.51, ALogP 4.88, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: ROFRNQAKVQSCNE-AFUMVMLFSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 442.43, ALogP 4.53, HBA 7, HBD 2, PSA 126.31, QED 0.19
Compound (SMILES): N#CC(=C1C=CC(=NO)C(Cl)=C1)c1ccc(Cl)cc1
InChIKey: KASFVGQOBYGUEY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 291.14, ALogP 4.14, HBA 3, HBD 1, PSA 56.38, QED 0.48
Compound (SMILES): CC[n+]1c(C)n(Cc2ccccc2)c2ccc(C(=O)OC)cc21.[I-]
InChIKey: ZPVMQXKSONFFCA-UHFFFAOYSA-M
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 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 309.39, ALogP 3.09, HBA 3, HBD 0, PSA 35.11, QED 0.55
Compound (SMILES): Cc1cc(C(=O)CC#N)c(C)n1CC(F)(F)F
InChIKey: AFSJCINRPRZHCC-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 244.22, ALogP 2.76, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): Cc1cc(N(C)C)nc(Nc2ccccc2)n1
InChIKey: BLSAOFXWZBPJER-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 = 128.13 nM (pChEMBL 6.889999866485596)
Descriptors: MW 228.3, ALogP 2.59, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: NWEWFRLHSVYANW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.37, ALogP 3.28, HBA 4, HBD 2, PSA 79.78, QED 0.48
Compound (SMILES): CCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)/C(=C(\O)OCCOC)C(C)=N1
InChIKey: BGDDTLCEBOQQMT-DYTRJAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.53, ALogP 3.61, HBA 8, HBD 1, PSA 108.29, QED 0.44
Compound (SMILES): Cc1nn(-c2ccc(Cl)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: SVOCNFNSBLZTCH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.66, ALogP 4.28, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2OC)c2ccccc21
InChIKey: HQSMTWFFYCQUMF-UZYVYHOESA-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 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 323.4, ALogP 3.66, HBA 4, HBD 1, PSA 53.93, QED 0.83
Compound (SMILES): CCOC(=O)c1[nH]c(C(=O)O)c(CCN(CC)CC)c1C
InChIKey: ZSARZJDYSAEWKU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.37, ALogP 2.08, HBA 4, HBD 2, PSA 82.63, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: NZLWNHRZGRQNIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 396.41, ALogP 5.79, HBA 5, HBD 2, PSA 93.19, QED 0.4
Compound (SMILES): O=C(C1CCCCN1Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KYMSQAJQZFABLS-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.95, ALogP 3.95, HBA 5, HBD 0, PSA 69.93, QED 0.52
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc(Br)c1OC
InChIKey: WVLQHCJHLDDHAS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13870 nM (pChEMBL 4.860000133514404)
Descriptors: MW 423.27, ALogP 3.12, HBA 6, HBD 4, PSA 116.28, QED 0.5
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CC1
InChIKey: XWTOKZBIZKXAFY-JXMROGBWSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 246.7, ALogP 2.53, HBA 2, HBD 1, PSA 52.89, QED 0.66
Compound (SMILES): CN(C)CC1CCC/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C1=O.Cl
InChIKey: HJCIZFCRZJNNMW-LSJACRKWSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 397.9, ALogP 4.87, HBA 4, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(OC)c1
InChIKey: OMBPCBLCRYYVAT-UHFFFAOYSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.46, ALogP 1.31, HBA 10, HBD 1, PSA 94.1, QED 0.76