lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: BKUXDUXKCWEFET-NRFANRHFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 4.21, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccc(Cl)cc1
InChIKey: QPIZDCSLLOXNMH-CIAFOILYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 413.89, ALogP 3.63, HBA 6, HBD 2, PSA 80.54, QED 0.29
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1
InChIKey: JPMSNHIXZAXXEC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 11966 nM (pChEMBL 4.920000076293945)
Descriptors: MW 499.66, ALogP 3.68, HBA 6, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CCCC1
InChIKey: KTBYKHKWIFIFAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.51, ALogP 4.18, HBA 5, HBD 0, PSA 68.34, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)c1C
InChIKey: DOFHYXBPOKRVPS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 441.6, ALogP 3.44, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-FYJGNVAPSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nn[nH]n2)cc1
InChIKey: FZRYOABWZQVUIW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1cccnc1
InChIKey: PJXSSNFDSOFYGC-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.26, ALogP 1, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)cc1
InChIKey: GOKRPRJULNBFNL-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 308.36, ALogP 2.66, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(C(F)(F)F)c1
InChIKey: XOGVBSMKUGDSAF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.49, ALogP 5.9, HBA 6, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: RFWIIYGEWIILKE-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 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 472.59, ALogP 2.59, HBA 7, HBD 1, PSA 74.88, QED 0.42
Compound (SMILES): Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=NO
InChIKey: UCHJWUYKBDWOMC-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 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 255.23, ALogP 2.38, HBA 5, HBD 2, PSA 101.75, QED 0.3
Compound (SMILES): O=C1C=CC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: NLQWHIOPRSWUAS-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  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 380.87, ALogP 3.77, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: WWBBFDGOQJQXFK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 388.54, ALogP 5.22, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): Oc1ccc(C=NN=C2c3ccccc3-c3ccccc32)c(O)c1
InChIKey: FZAYTWWVJWFDJS-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  6060 nM (pChEMBL 5.2179999351501465)
Descriptors: MW 314.34, ALogP 3.95, HBA 4, HBD 2, PSA 65.18, QED 0.43
Compound (SMILES): C[N+]1(CC(=O)OCCCc2ccccc2)CCOCC1.[I-]
InChIKey: NEQOLWREAALSLP-UHFFFAOYSA-M
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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.37, ALogP 1.64, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: GHKVGXGHSJFEEO-WSDLNYQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 512.01, ALogP 6.03, HBA 6, HBD 1, PSA 76.07, QED 0.31
Compound (SMILES): Cc1csc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: BYMPGMQLSBLSIU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of Clk1 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.47, ALogP 4.43, HBA 7, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: VIHQBGAXOJMMCM-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 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.35, ALogP 2.67, HBA 5, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): O=C(NN=Cc1ccc(N(CCCl)CCCl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HQSZFBZWHLZCCR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64552 nM (pChEMBL 4.190000057220459)
Descriptors: MW 431.32, ALogP 3.78, HBA 4, HBD 2, PSA 77.56, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1F
InChIKey: IFVNDQLFGOHRTK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1
InChIKey: MKTFTTAOICEELK-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 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccccc1
InChIKey: DSSXORGEYXPNQS-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: XEFWFPZSPGGVAZ-JFLMPSFJSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 427.55, ALogP 4.9, HBA 5, HBD 1, PSA 64.21, QED 0.35
Compound (SMILES): Cc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: YYCKOMWYJTYGLL-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 421.57, ALogP 3.91, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): N#Cc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: QIHNZKHMYIYHED-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 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): Cn1c(=O)[nH]c2nncnc2c1=O
InChIKey: ZLLAXLPOOMLVRF-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 179.14, ALogP -1.59, HBA 6, HBD 1, PSA 93.53, QED 0.53
Compound (SMILES): COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: XNZCEUIXIZLUQA-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 395.46, ALogP 2.01, HBA 7, HBD 2, PSA 101.48, QED 0.49
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: SIQGKPGBLYKQBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Dose response assay for the identification of selective activators of KCNQ2 potassium channels in the KCNQ4 expressing cells on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  512.51 nM (pChEMBL 6.289999961853027)
Descriptors: MW 257.38, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CC1
InChIKey: NAGHLZPRCQGGKY-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 389.46, ALogP 3.4, HBA 5, HBD 0, PSA 68.34, QED 0.69
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-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 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VAIMDXGIRALYIF-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 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): O=C1OC(c2ccc3ccccc3c2O)(c2ccc3ccccc3c2O)c2ccccc21
InChIKey: QELHXIAPFXFETO-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 418.45, ALogP 5.87, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: BKUXDUXKCWEFET-NRFANRHFSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.44, ALogP 4.21, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CCCC1
InChIKey: KTBYKHKWIFIFAK-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 417.51, ALogP 4.18, HBA 5, HBD 0, PSA 68.34, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)c1C
InChIKey: DOFHYXBPOKRVPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 441.6, ALogP 3.44, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-FYJGNVAPSA-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 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nn[nH]n2)cc1
InChIKey: FZRYOABWZQVUIW-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 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)cc1
InChIKey: GOKRPRJULNBFNL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94134 nM (pChEMBL 4.026000022888184)
Descriptors: MW 308.36, ALogP 2.66, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-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 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: GHKVGXGHSJFEEO-WSDLNYQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 512.01, ALogP 6.03, HBA 6, HBD 1, PSA 76.07, QED 0.31
Compound (SMILES): Cc1csc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: BYMPGMQLSBLSIU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 390.47, ALogP 4.43, HBA 7, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: VIHQBGAXOJMMCM-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 315.35, ALogP 2.67, HBA 5, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1F
InChIKey: IFVNDQLFGOHRTK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1
InChIKey: MKTFTTAOICEELK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccccc1
InChIKey: DSSXORGEYXPNQS-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of PMM2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-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 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: XEFWFPZSPGGVAZ-JFLMPSFJSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.55, ALogP 4.9, HBA 5, HBD 1, PSA 64.21, QED 0.35
Compound (SMILES): Cc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: YYCKOMWYJTYGLL-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 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 421.57, ALogP 3.91, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): N#Cc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: QIHNZKHMYIYHED-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: XNZCEUIXIZLUQA-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 395.46, ALogP 2.01, HBA 7, HBD 2, PSA 101.48, QED 0.49
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: SIQGKPGBLYKQBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Dose response assay for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493113]
Measurement: EC50  410 nM (pChEMBL 6.38700008392334)
Descriptors: MW 257.38, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CC1
InChIKey: NAGHLZPRCQGGKY-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 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.46, ALogP 3.4, HBA 5, HBD 0, PSA 68.34, QED 0.69
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  4115 nM (pChEMBL 5.386000156402588)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VAIMDXGIRALYIF-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 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): O=C1OC(c2ccc3ccccc3c2O)(c2ccc3ccccc3c2O)c2ccccc21
InChIKey: QELHXIAPFXFETO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 418.45, ALogP 5.87, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CCCC1
InChIKey: KTBYKHKWIFIFAK-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 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.51, ALogP 4.18, HBA 5, HBD 0, PSA 68.34, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)c1C
InChIKey: DOFHYXBPOKRVPS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 441.6, ALogP 3.44, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-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  37700 nM (pChEMBL 4.423999786376953)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: GHKVGXGHSJFEEO-WSDLNYQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 512.01, ALogP 6.03, HBA 6, HBD 1, PSA 76.07, QED 0.31
Compound (SMILES): Cc1csc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: BYMPGMQLSBLSIU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 3019 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.47, ALogP 4.43, HBA 7, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: VIHQBGAXOJMMCM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 315.35, ALogP 2.67, HBA 5, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1F
InChIKey: IFVNDQLFGOHRTK-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1
InChIKey: MKTFTTAOICEELK-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 > 49700 nM (pChEMBL 4.303999900817871)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccccc1
InChIKey: DSSXORGEYXPNQS-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 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: XEFWFPZSPGGVAZ-JFLMPSFJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.55, ALogP 4.9, HBA 5, HBD 1, PSA 64.21, QED 0.35
Compound (SMILES): Cc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: YYCKOMWYJTYGLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 421.57, ALogP 3.91, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): N#Cc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: QIHNZKHMYIYHED-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: XNZCEUIXIZLUQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 395.46, ALogP 2.01, HBA 7, HBD 2, PSA 101.48, QED 0.49
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: SIQGKPGBLYKQBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Dose response assay for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493113]
Measurement: EC50  368.65 nM (pChEMBL 6.433000087738037)
Descriptors: MW 257.38, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CC1
InChIKey: NAGHLZPRCQGGKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 389.46, ALogP 3.4, HBA 5, HBD 0, PSA 68.34, QED 0.69
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-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 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VAIMDXGIRALYIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): O=C1OC(c2ccc3ccccc3c2O)(c2ccc3ccccc3c2O)c2ccccc21
InChIKey: QELHXIAPFXFETO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  18990 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 418.45, ALogP 5.87, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CCCC1
InChIKey: KTBYKHKWIFIFAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.51, ALogP 4.18, HBA 5, HBD 0, PSA 68.34, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)c1C
InChIKey: DOFHYXBPOKRVPS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 441.6, ALogP 3.44, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-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  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): Cc1csc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: BYMPGMQLSBLSIU-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 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.47, ALogP 4.43, HBA 7, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: VIHQBGAXOJMMCM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  5470 nM (pChEMBL 5.26200008392334)
Descriptors: MW 315.35, ALogP 2.67, HBA 5, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1
InChIKey: MKTFTTAOICEELK-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 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccccc1
InChIKey: DSSXORGEYXPNQS-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: XEFWFPZSPGGVAZ-JFLMPSFJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.55, ALogP 4.9, HBA 5, HBD 1, PSA 64.21, QED 0.35