lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Nc2cc(C)nc3ccccc23)c1
InChIKey: LFTMKYWQWYEXEN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.33, ALogP 4.3, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): O=C(Nc1ccccn1)NC1CCCCC1
InChIKey: OXPBPFDDWFFDNE-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 66460 nM (pChEMBL 4.179999828338623)
Descriptors: MW 219.29, ALogP 2.54, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-FDTZYFLXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CC(=O)N1CCCCC1CCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: IEEUPKSLKYFCDK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in rat liver
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.62, ALogP 4.62, HBA 5, HBD 0, PSA 79.39, QED 0.57
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)cc1
InChIKey: KXJWEXFVYFDHEI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Streptococcus faecium Thymidylate synthase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.78, ALogP 3.36, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-VJDVOYKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1375.69
Compound (SMILES): COc1c2ccoc2c(OC)c2oc(=O)ccc12
InChIKey: DFMAXQKDIGCMTL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 246.22, ALogP 2.56, HBA 5, HBD 0, PSA 61.81, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ULILDPSFFUSXJH-LBPRGKRZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[te]1
InChIKey: FCQJWZQRHJCJSA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 557.98
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): O=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 183.12, ALogP 0.82, HBA 5, HBD 2, PSA 100.67, QED 0.31
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DUSHUSLJJMDGTE-ZJPMUUANSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.91, ALogP 4.04, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccccc4Cl)CC3)[nH]c2c1
InChIKey: WZJWRRMYYXEGFD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccccc2OCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: HIVGGGVVHSLAJP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibitory activity against Protein tyrosine phosphatase SHP-2.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4)CC3)c2c1
InChIKey: VHPASGHENHNLAW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)cc4)CC3)cc2c1
InChIKey: WOELKTNFFNSJSS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)cc1
InChIKey: ISVHAWKFOXJXLZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibitory activity against Protein tyrosine phosphatase SHP-2.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2cccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)c2)cc1
InChIKey: SOHGLUNYGSGUIP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibitory activity against Protein tyrosine phosphatase SHP-2.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: OLKYYLJXZLWORJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: KQJHXQUMRFPEBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: LLMBUJCYVGLEBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1
InChIKey: PSGJGQIYXBOEED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)[nH]c2c1
InChIKey: QHTTYYWWULUJBN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4Cl)CC3)cc2c1
InChIKey: RALJYNLSBJABSL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1
InChIKey: TWVIJESEEXGVPP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): OB(O)c1ccc2ccccc2c1
InChIKey: KPTRDYONBVUWPD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 171.99
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccccc4)CC3)[nH]c2c1
InChIKey: MAVGNSNQMXBEHU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: VEYSGMPQWOSGTB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: HYLGECOKUPPDRN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: WSJMJBOZYZWDIK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cccc(B(O)O)c3)cccc12
InChIKey: TYXMKSYBCDTGDU-UHFFFAOYSA-N
Target: Trypsin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P07478
Assay: Compound was tested for its specificity against beta-trypsin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.24
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4Cl)CC3)c2c1
InChIKey: SNFLVHDMWFYRRB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): Cc1ccc(B(O)O)cc1
InChIKey: BIWQNIMLAISTBV-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 135.96
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2C(=O)NO)cc1
InChIKey: HXAROWWJPCDNRW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 328.39, ALogP 1.13, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2C(=O)NO)cc1
InChIKey: MIWJQVMHJSFHGV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 364.4, ALogP -1.01, HBA 7, HBD 2, PSA 130.08, QED 0.52
Compound (SMILES): CC(C)C[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIKey: SGMZGZICZKFASN-KZUDCZAMSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97629
Assay: Competitive inhibition of leucine aminopeptidase; Ki value reporting the slope effect(Kis)
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 277.36, ALogP 2.26, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2CCC3CC2)cc1
InChIKey: PJFSTCAIAQWJBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for inhibition against Prostaglandin G/H synthase 2 in human blood (95% confidence limits)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 335.4, ALogP 6.38, HBA 0, HBD 1, PSA 15.79, QED 0.56
Compound (SMILES): Cc1csc2c1-n1cccc1/C2=N/OCCN(C)C
InChIKey: BOHGZALGHLQJNA-QINSGFPZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was tested for binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 275.38, ALogP 2.49, HBA 5, HBD 0, PSA 29.76, QED 0.54
Compound (SMILES): OB(O)c1ccc(Cl)s1
InChIKey: JFCLNCVCDFUJPO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 162.41
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: INEDRTXKDAPQKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 518.75, ALogP 5.02, HBA 10, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: MBSIGRZACGJWRM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AKNDZTHCJLFZCF-HNNXBMFYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.54, ALogP 2.26, HBA 6, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: TVNINFNNQVBJHI-AWEZNQCLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrilysin (matrix metalloprotease-7).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: SFBYKQFVXHFMBA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): OB(O)c1cccs1
InChIKey: ARYHTUPFQTUBBG-UHFFFAOYSA-N
Target: Succinyl-diaminopimelate desuccinylase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44514
Assay: Inhibition of Haemophilus influenzae recombinant DapE by non-competitive binding assay
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 127.96
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: RRETZYBLLSHELY-LBPRGKRZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13).
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 392.46, ALogP -0.23, HBA 7, HBD 2, PSA 130.08, QED 0.53
Compound (SMILES): Cn1nnc(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)n1
InChIKey: HKMLEGOMDNGINA-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: LHWCVSFLSQENCZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: UMEFKDHFJIKPGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: SYOKIDBDQMKNDQ-XWTIBIIYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 14219 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.41, ALogP 1.17, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: MPDFDNDIHGRXBJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cnn3ccccc23)CC1
InChIKey: XJGIQRQUJHWFSC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1
InChIKey: NSJGTQPGBBWIIQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.2, ALogP 0.16, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21
InChIKey: KHJFBUUFMUBONL-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.46, ALogP 4.79, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): Cn1cc(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
InChIKey: AEDUBEGTPWKDCX-ZHACJKMWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 349.43, ALogP 3.03, HBA 4, HBD 3, PSA 66.29, QED 0.27
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: WSZLNFZLFQJSAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using GST-fused pRb (792 to 928) as substrate preincubated for 2 mins followed by [gamma-32P]-ATP addition measured after 15 mins by beta plate counting analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 266.3, ALogP 2.56, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO
InChIKey: BWDQBBCUWLSASG-MDZDMXLPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 379.46, ALogP 2.72, HBA 4, HBD 4, PSA 88.59, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccn3nccc23)CC1
InChIKey: CXWMHNWEROVFMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: CAHCBJPUTCKATP-FAWZKKEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane was determined using [3H]DAMGO as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: YJYMXCFUNVLJOC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3ccnn23)CC1
InChIKey: XVKBKIBQGMWRDG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c(O)c2ncccc12
InChIKey: VNHOFPGOOLRCLG-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccnn3c2)CC1
InChIKey: YZQXLVIDXVUDPY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-PYIJOLGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccn3nccc3c2)CC1
InChIKey: CNARPAZVQVCVGJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): Cn1nnnc1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IJYUZXAPJHBRJR-FQLXRVMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Evaluated for Functional Activity at MC5R as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): OB(O)c1cc2ccccc2o1
InChIKey: PKRRNTJIHGOMRC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 161.95
Compound (SMILES): N=CCC(O)CC1CCN(c2ccccc2Oc2ccccc2)CC1
InChIKey: MOVYLDZUBGRMTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for inhibition activity against Dopamine receptor D2 from rat
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 4.49, HBA 4, HBD 2, PSA 56.55, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-SJORKVTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for binding affinity against native Dopamine receptor D2 from rat striatum using radioligand [3H]-spiperone)
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: IKNOIAXAHSRIGK-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.25, ALogP 3.39, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[te]2)CC1
InChIKey: OPCZQJWXLOJWEW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 519.12
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(/C=C/C(=O)NO)cc3)c2c1
InChIKey: SKBXAZQJXDJNFI-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 365.43, ALogP 3.03, HBA 4, HBD 4, PSA 86.38, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccn1
InChIKey: FDMIXRXCYIIUDY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 213.24, ALogP 2.73, HBA 2, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin) in presence of ATP by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: KFMBPIZMZUDONQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 423.58, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: KKYOZZAUCIMAQW-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was evaluated for the inhibitory activity against bovine Chymotrypsinogen
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 508.69, ALogP 1, HBA 6, HBD 5, PSA 163.14, QED 0.18
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2CCC3C2)cc1
InChIKey: BVZXSBMLTOYNIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for inhibition against Prostaglandin G/H synthase 2 in human blood (95% confidence limits)
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 321.37, ALogP 5.99, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): OB(O)c1cccc(C(F)(F)F)c1
InChIKey: WOAORAPRPVIATR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 189.93
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: KLVYMYQTRZCMLE-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 308.34, ALogP 3.02, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c2cccnc2c1O
InChIKey: YMZCBKSIFLQQEM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.6, ALogP 2.5, HBA 4, HBD 1, PSA 76.26, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc(F)c2cccnc2c1O
InChIKey: WJOHCSADJQUMCX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 208.15, ALogP 1.99, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): CN(C)c1cc(NC(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: NWXPPEZYAMLJBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PubChem BioAssay. Late-stage counterscreen for antagonists of kappa opioid receptor 1 (OPRK1): fluorescence-based cell-based dose response assay to identify antagonists of Sphingosine 1-Phosphate Receptor 1 (S1P1).   (Class of assay: confirmatory) 
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.37, ALogP 3.94, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1
InChIKey: MJNIRKGFUIUCQO-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.35, ALogP 4.43, HBA 3, HBD 2, PSA 66.91, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-DTQUPHKSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 2 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1362.65
Compound (SMILES): CCC1CN2C(C)=Nc3c(C)nn(C)c3C2=N1
InChIKey: YFAVYALYCRERKH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Displacement of [3H]DHA (Dihydroalprenolol) from beta-2 adrenergic receptor in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 1.63, HBA 5, HBD 0, PSA 45.78, QED 0.74
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-UWJYYQICSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21
InChIKey: MUJBUUDUXGDXLW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.44, ALogP 5.07, HBA 3, HBD 0, PSA 42.85, QED 0.44
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C(/O)C1CC1
InChIKey: CAGGGMPTWTUYHZ-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 304.35, ALogP 4.04, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): CCCCCCC1NC(C(=O)O)CS1
InChIKey: HKDGCSSFNOHHPI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 217.33, ALogP 2.07, HBA 3, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FAOSXBASBLDSBE-LZGXBFJGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp41 D36G mutant in T20-resistant HIV1 NL4-3 assessed as inhibition of viral infection in Ghost (3)X4/R5 cells after 48 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 4450.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-NRCLYKANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1452.78
Compound (SMILES): COc1cccc(Nc2cc(C)nc3ccccc23)c1
InChIKey: LFTMKYWQWYEXEN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.33, ALogP 4.3, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-FDTZYFLXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CC(=O)N1CCCCC1CCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: IEEUPKSLKYFCDK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in human platelets
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 505.62, ALogP 4.62, HBA 5, HBD 0, PSA 79.39, QED 0.57
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(Cl)cc1
InChIKey: KXJWEXFVYFDHEI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The inhibitory concentration of compound was evaluated on Pneumocystis carini Thymidylate synthase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 306.78, ALogP 3.36, HBA 5, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-VJDVOYKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1375.69
Compound (SMILES): COc1c2ccoc2c(OC)c2oc(=O)ccc12
InChIKey: DFMAXQKDIGCMTL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 246.22, ALogP 2.56, HBA 5, HBD 0, PSA 61.81, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ULILDPSFFUSXJH-LBPRGKRZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of neutrophil collagenase (Matrix metalloprotease-8)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[te]1
InChIKey: FCQJWZQRHJCJSA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 557.98
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-IHLOFXLRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DUSHUSLJJMDGTE-ZJPMUUANSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.91, ALogP 4.04, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccccc4Cl)CC3)[nH]c2c1
InChIKey: WZJWRRMYYXEGFD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccccc2OCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: HIVGGGVVHSLAJP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against Protein tyrosine phosphatase CD45.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4)CC3)c2c1
InChIKey: VHPASGHENHNLAW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)cc4)CC3)cc2c1
InChIKey: WOELKTNFFNSJSS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)cc1
InChIKey: ISVHAWKFOXJXLZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against Protein tyrosine phosphatase CD45.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2cccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)c2)cc1
InChIKey: SOHGLUNYGSGUIP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibitory activity against Protein tyrosine phosphatase PTPbeta.
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2