lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: PTYZKNZXNKWTEF-MSOLQXFVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): O=C(CCCCCCC(=O)c1ccccc1)NO
InChIKey: DPHGSTLAQCKOFV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 249.31, ALogP 2.72, HBA 3, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): O=C(CCCCCC(=O)c1ccccc1)NO
InChIKey: IHUNPXAEVKBAPH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 235.28, ALogP 2.33, HBA 3, HBD 2, PSA 66.4, QED 0.33
Compound (SMILES): CN1CCC(C2=CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1
InChIKey: MVRLLCOTIWCMOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towardst dopamine D2 receptor by displacement of [3H]-SPI radioligand in rat striatal membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 341.86, ALogP 5.35, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)C1C5
InChIKey: ZFMVWAWSKLAVOE-RFTKNZGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2c(C#N)cnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: PNKFULCCPOFCJC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 autophosphorylation
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 417.47, ALogP 3.88, HBA 7, HBD 1, PSA 85.63, QED 0.4
Compound (SMILES): O=C(c1ccccc1NCC1=NCCN1)N1CCCC1
InChIKey: SMQKTFWONSPSLZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 272.35, ALogP 1.34, HBA 4, HBD 2, PSA 56.73, QED 0.87
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GLPYFEIMSDFUHC-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.58, ALogP 0.3, HBA 7, HBD 3, PSA 100.63, QED 0.49
Compound (SMILES): CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CC1
InChIKey: QHRUJPVXLYJUEM-MSOLQXFVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.58, ALogP 1.74, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): COc1ccc(C(=O)CCCCCCC(=O)NO)cc1
InChIKey: LIOTZVIDBXLBAC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 279.34, ALogP 2.72, HBA 4, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)C1C5
InChIKey: LPVOUWAEPOIKJA-ILNWSAEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 457.57, ALogP 3.39, HBA 5, HBD 1, PSA 59, QED 0.72
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2C(=O)/C(=C/c2ccccc2)C[C@@]3(O)C1C5
InChIKey: AGJZWNFWABFJAS-PASJRWPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.54, ALogP 3.69, HBA 5, HBD 1, PSA 59, QED 0.58
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: KIKDBGIHSKQHMV-WTZMOYRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.46, ALogP 2.28, HBA 5, HBD 2, PSA 70.61, QED 0.8
Compound (SMILES): COCCOC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: PFXDRFNBOIJAJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 422.47, ALogP -0.21, HBA 10, HBD 2, PSA 167.64, QED 0.43
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(C(=O)OCCO)c2)s1
InChIKey: DWHRUNBXOXGNOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 408.44, ALogP -0.86, HBA 10, HBD 3, PSA 178.64, QED 0.49
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: GJRUPTCKZNHKDR-UKTHLTGXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 378.41, ALogP -0.88, HBA 8, HBD 2, PSA 161.78, QED 0.7
Compound (SMILES): O=C(OC1CCCCC1)c1ccccc1NCC1=NCCN1
InChIKey: JGDIYDHZAMLQDC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.39, ALogP 2.59, HBA 5, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): O=C(OC1CCCC1)c1ccccc1NCC1=NCCN1
InChIKey: LQIINDYUOVEHJZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.36, ALogP 2.2, HBA 5, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)C(F)(F)F
InChIKey: LRVIJTRFTUQDKW-CABCVRRESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.52, ALogP 2.1, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CCCC1
InChIKey: ARFFCGXUOISSHZ-UXHICEINSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.64, ALogP 2.52, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@@H]21
InChIKey: OMQYELRKBALQJF-GXTWGEPZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D3 expressed in CHO K-1 cells
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3SC[C@@H]21
InChIKey: OMQYELRKBALQJF-JSGCOSHPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D3 expressed in CHO K-1 cells
Measurement: Ki = 3003 nM (pChEMBL 5.519999980926514)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@H]21
InChIKey: OMQYELRKBALQJF-TZMCWYRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D3 expressed in CHO K-1 cells
Measurement: Ki = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(c1ccc(F)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: NLZMIQVDKOLBLI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.39, ALogP 6.33, HBA 3, HBD 1, PSA 50.44, QED 0.37
Compound (SMILES): CCCN1CCOC2c3cc(O)ccc3SCC21
InChIKey: OMQYELRKBALQJF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D3 expressed in CHO K-1 cells
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(c1cccc(F)c1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: PLHHIAUBWIVAFR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.39, ALogP 6.33, HBA 3, HBD 1, PSA 50.44, QED 0.37
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@@H]21
InChIKey: YOILXOMTHPUMRG-GXTWGEPZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D3 expressed in CHO K-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): O=C(c1ccccc1NCC1=NCCN1)N1CCCCC1
InChIKey: CNOGTSVNRSSSOR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 286.38, ALogP 1.73, HBA 4, HBD 2, PSA 56.73, QED 0.89
Compound (SMILES): c1ccc(CNC2C3N(Cc4ccccc4)C4C(N2Cc2ccccc2)N(Cc2ccccc2)C2(CC2N3Cc2ccccc2)N4Cc2ccccc2)cc1
InChIKey: FOCGCZOQTHYKAF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against Butyrylcholinesterase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 722.98, ALogP 8.1, HBA 6, HBD 1, PSA 28.23, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2CCO
InChIKey: VAQOTZQDXZDBJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 179.18, ALogP -0.6, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): O=C(c1ccc(Br)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: HXLHGSKSFRXBQP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.3, ALogP 6.95, HBA 3, HBD 1, PSA 50.44, QED 0.31
Compound (SMILES): CN1CC=C(C2=CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1
InChIKey: YZVNDQNRVZGAEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towardst dopamine D2 receptor by displacement of [3H]-SPI radioligand in rat striatal membranes
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 339.84, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OC(=O)N(C)C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: VAGCBEBNRFICRM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for progesterone receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.57, ALogP 6.51, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccc(Cl)cc1-3
InChIKey: ANIOYQXTAMMUKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COCCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: GPUZIHLGFQGDPQ-FOWTUZBSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.49, ALogP -0.78, HBA 10, HBD 1, PSA 160.01, QED 0.44
Compound (SMILES): COc1ccccc1Cc1c(C(=O)c2ccc(C)cc2C)oc2cc(O)ccc12
InChIKey: SMBUBSGAYWTILQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 386.45, ALogP 5.59, HBA 4, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1cccc(C(=O)OCCO)c1
InChIKey: OVOBPZNPMLDJLC-RVDMUPIBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 422.47, ALogP -1.43, HBA 10, HBD 2, PSA 171.01, QED 0.53
Compound (SMILES): C[N+](C)(C)CC(=O)O
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O
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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 118.16, ALogP -0.22, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1csc(/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: USLUAHPXKJTFST-WUXMJOGZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 247.28, ALogP 3.11, HBA 5, HBD 0, PSA 68.39, QED 0.48
Compound (SMILES): Clc1ccccc1CNC1C2N(Cc3ccccc3Cl)C3C(N1Cc1ccccc1Cl)N(Cc1ccccc1Cl)C1(CC1N2Cc1ccccc1Cl)N3Cc1ccccc1Cl
InChIKey: MZIFHACUWTVLDZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against Butyrylcholinesterase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 929.65, ALogP 12.02, HBA 6, HBD 1, PSA 28.23, QED 0.12
Compound (SMILES): Cc1ccccc1OCC(O)CNCc1ccc(-n2ccnc2)cc1
InChIKey: NZOGFGXEMJWMEH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Tested for Beta-2 adrenergic receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.42, ALogP 2.71, HBA 5, HBD 2, PSA 59.31, QED 0.66
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4cccc5ccccc45)CC3)nnc2n1
InChIKey: WKSHXOLOZIUZTA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.48, ALogP 1.45, HBA 9, HBD 2, PSA 122.97, QED 0.52
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccc5ccccc5c4)CC3)nnc2n1
InChIKey: SATYBAVYGUXQNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 401.48, ALogP 1.45, HBA 9, HBD 2, PSA 122.97, QED 0.52
Compound (SMILES): O=C(c1ccc(OC(F)F)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: VXWTYXLRZQASCX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.41, ALogP 6.79, HBA 4, HBD 1, PSA 59.67, QED 0.31
Compound (SMILES): O=C(c1ccccc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: INPREZIKKOLEHM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.4, ALogP 6.19, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CCCN(CC)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: GBDMPVCOGLRHJI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 56.73, QED 0.81
Compound (SMILES): CCC(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: ASOZEEQINAQAHV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.35, ALogP 2.06, HBA 5, HBD 2, PSA 62.72, QED 0.78
Compound (SMILES): CCOC(=O)c1ccccc1NCC1=NCCN1
InChIKey: DQJYNCPVANWHMM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 247.3, ALogP 1.28, HBA 5, HBD 2, PSA 62.72, QED 0.77
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)c1c-2ccc2c1C(C)=CC(C)(C)N2
InChIKey: DTJXOGQFYUMFJB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for progesterone receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): CCCCOC(=O)c1ccccc1NCC1=NCCN1
InChIKey: PGTTUJMHQDYCRX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 275.35, ALogP 2.06, HBA 5, HBD 2, PSA 62.72, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: OZXBSTCCARQDBM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.32, ALogP 1.67, HBA 5, HBD 2, PSA 62.72, QED 0.79
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)O
InChIKey: UIISAWYHPZCXHX-VKXCFGGISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 3045 nM (pChEMBL 5.519999980926514)
Descriptors: MW 611.57, ALogP 6.55, HBA 4, HBD 2, PSA 99.7, QED 0.2
Compound (SMILES): COCOc1cccc(C2Oc3cccc(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)c1
InChIKey: AKWLHIKHZRXJAM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Repression activity of GR ligand with interleukin-6 receptor in native cell assay using Dexamethasone was determined as maximal potency
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 443.54, ALogP 6.43, HBA 5, HBD 1, PSA 48.95, QED 0.46
Compound (SMILES): CC(CN(C)C)OC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: OXSZPKWHXPJDKU-NBVRZTHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.56, ALogP -0.47, HBA 10, HBD 1, PSA 154.02, QED 0.54
Compound (SMILES): CN(C)CCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: ZHYYNYNDPMTVTM-GHRIWEEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 449.54, ALogP -0.86, HBA 10, HBD 1, PSA 154.02, QED 0.54
Compound (SMILES): COc1cc(NC(=O)Cc2ccccc2)ccc1-c1cnco1
InChIKey: FVMPOTYRHZJMAJ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 308.34, ALogP 3.53, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: GCCYLGSANMFBDL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 422.44, ALogP 5.96, HBA 5, HBD 1, PSA 68.9, QED 0.36
Compound (SMILES): COc1ccccc1Cc1c(C(=O)c2ccccc2Cl)oc2cc(O)ccc12
InChIKey: BUAYQGDKQOQLOD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.84, ALogP 5.62, HBA 4, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: RUWQYEKJNXOXMW-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity of compound was evaluated against cathepsin L.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 440.54, ALogP 3.01, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): Cc1ccc2nc(O)oc2n1
InChIKey: AJIPIXAYNVCKAL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 150.14, ALogP 1.24, HBA 4, HBD 1, PSA 59.15, QED 0.61
Compound (SMILES): Cc1ccc2nc(O)oc2c1
InChIKey: SAQACWOVZKNHSB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): Cc1cccc2oc(O)nc12
InChIKey: ZTOHIACMTGKKDU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): Nc1nc(N)c2nc(CN3CCNCC3)nnc2n1
InChIKey: URLSJUIRIMTQSB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 261.29, ALogP -1.62, HBA 9, HBD 3, PSA 131.76, QED 0.58
Compound (SMILES): CN(Cc1ccccc1)Cn1c(=O)oc2ccc(Cl)cc21
InChIKey: MXLGRRCXEGWFFP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 302.76, ALogP 3.34, HBA 4, HBD 0, PSA 38.38, QED 0.74
Compound (SMILES): N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XOKJUSAYZUAMGJ-WOUKDFQISA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.27, ALogP -1.5, HBA 9, HBD 4, PSA 150.44, QED 0.52
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: ZGESLRBWQWRGEC-BBRMVZONSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its activity against human leukocyte elastase(HLE)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 2.38, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)nnc2n1
InChIKey: DZEQIAGNCDPNJU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 427.52, ALogP 1.96, HBA 9, HBD 2, PSA 122.97, QED 0.49
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(c4ccccc4)CC3)nnc2n1
InChIKey: YUVQKQXYTRSMCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.39, ALogP 0.3, HBA 9, HBD 2, PSA 122.97, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(O)CNCc2ccc(-n3ccnc3)cc2)cc1
InChIKey: LGBOEQXBWBWQKT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Tested for Beta-2 adrenergic receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 416.5, ALogP 1.77, HBA 7, HBD 3, PSA 105.48, QED 0.47
Compound (SMILES): Oc1nc2cc(F)ccc2o1
InChIKey: KXMRAGBOYTUYGL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 153.11, ALogP 1.67, HBA 3, HBD 1, PSA 46.26, QED 0.63
Compound (SMILES): CC(C)C[C@H](CCS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: ZIHDCWGBLPZTRG-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity using cysteine protease, Cathepsin B with Cbz-Phe-Arg-AMC as substrate.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 431.6, ALogP 4.4, HBA 4, HBD 1, PSA 80.31, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: ZMRMZKSFYNLVTM-INIZCTEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its activity against human leukocyte elastase(HLE)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 323.4, ALogP 2.77, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c4ccccc4nc-3c2O)CC1
InChIKey: PTZPHMWEBRURCP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 417.51, ALogP 3.38, HBA 7, HBD 1, PSA 66.65, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCOCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QSRYPQMSBYPAQC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 496.59, ALogP 3.85, HBA 7, HBD 1, PSA 106.03, QED 0.21
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1
InChIKey: AFDXODALSZRGIH-QPJJXVBHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 178.19, ALogP 1.79, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): COCCc1ccc(OCC(O)CNCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: JBIIIJUBMKGJTB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Tested for Beta-2 adrenergic receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 408.52, ALogP 1.78, HBA 6, HBD 3, PSA 96.89, QED 0.5
Compound (SMILES): Cc1cccc(OCC(O)CNCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: PCRICIUMMKDSIF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Tested for Beta-2 adrenergic receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.47, ALogP 1.9, HBA 5, HBD 3, PSA 87.66, QED 0.63
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIKey: QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Induced current in Xenopus laevis oocytes expressing cloned mKCNQ2 channels
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 336.44, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cc(CNC2C3N(Cc4cc(OC)cc(OC)c4)C4C(N2Cc2cc(OC)cc(OC)c2)N(Cc2cc(OC)cc(OC)c2)C2(CC2N3Cc2cc(OC)cc(OC)c2)N4Cc2cc(OC)cc(OC)c2)cc(OC)c1
InChIKey: ZPOJXWXBIDYYQL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against Butyrylcholinesterase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1083.29
Compound (SMILES): Cc1cccnc1NC(P(C)(=O)O)P(=O)(O)O
InChIKey: VSTKZMZIQPQQSU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 319.7 nM (pChEMBL 6.5)
Descriptors: MW 280.16, ALogP 1.16, HBA 4, HBD 4, PSA 119.75, QED 0.61
Compound (SMILES): Nc1nc(N)c2nc(CN3CCCCC3)nnc2n1
InChIKey: KHTKOASOSWSGJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.3, ALogP -0.03, HBA 8, HBD 2, PSA 119.73, QED 0.77
Compound (SMILES): Nc1nc(N)c2nc(CN3CCOCC3)nnc2n1
InChIKey: KPNCDSYHEKUMBS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.28, ALogP -1.19, HBA 9, HBD 2, PSA 128.96, QED 0.69
Compound (SMILES): CC[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: CMVUTFNKCAIDRF-IRXDYDNUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its activity against human leukocyte elastase(HLE)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 323.4, ALogP 2.77, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): C[C@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: ZGESLRBWQWRGEC-CJNGLKHVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its activity against human leukocyte elastase(HLE)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 309.37, ALogP 2.38, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
InChIKey: DBTRNVNGJVUGQX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta2-receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 416.5, ALogP 1.95, HBA 7, HBD 3, PSA 105.48, QED 0.44
Compound (SMILES): Cc1cccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)c1
InChIKey: YZUUILKYQVFYAE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta2-receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 367.45, ALogP 2.59, HBA 6, HBD 2, PSA 68.54, QED 0.54
Compound (SMILES): COCCc1ccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
InChIKey: LHDUUWAMFCDNEW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta2-receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.5, ALogP 2.47, HBA 7, HBD 2, PSA 77.77, QED 0.42
Compound (SMILES): CCN(CC)Cc1nnc2nc(N)nc(N)c2n1
InChIKey: YQHZTGWSLGCDMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP -0.18, HBA 8, HBD 2, PSA 119.73, QED 0.76
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1cccc2ccccc12
InChIKey: FCGVXISUYVDDPU-RPWUZVMVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.68, ALogP 3.79, HBA 5, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WHSIXKUPQCKWBY-IOSLPCCCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(-c3cccs3)nc2cc1OCCO
InChIKey: PUAYSZSGTRYVOR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.64, ALogP 5.98, HBA 8, HBD 1, PSA 82.93, QED 0.25
Compound (SMILES): COc1cc2nc(C)nc(-c3cc(OCC4CC4)cc(OCC4CC4)c3)c2cc1OC
InChIKey: NEBKNEPHIHFRHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.51, ALogP 5.2, HBA 6, HBD 0, PSA 62.7, QED 0.47
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: RJWLAIMXRBDUMH-ULQDDVLXSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 401.57, ALogP 1.5, HBA 5, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: MVRHXCGLUWVMKH-CVEARBPZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.55, ALogP 1.21, HBA 5, HBD 2, PSA 107.02, QED 0.47
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3cscn3)c(OC)c2CC2CC2)ccc2c1OC(C(=O)O)CC2
InChIKey: NFHKAMAWIQHXAT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards Leukotriene B4 (LTB4) Receptor. Experiment conducted in the absence of NDGA.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 537.68, ALogP 6.35, HBA 7, HBD 1, PSA 87.11, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: FUYGKZYSHSZHFI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 595.72, ALogP 4.64, HBA 9, HBD 1, PSA 126.34, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCOCC2)cc1
InChIKey: GWEITLSXCOXESW-RTWAWAEBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 497.61, ALogP 1.49, HBA 7, HBD 2, PSA 125.48, QED 0.37
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCOCC1)S(C)(=O)=O
InChIKey: OEPLGUBYTRYCJX-CABCVRRESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.52, ALogP 0.05, HBA 6, HBD 2, PSA 116.25, QED 0.44
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CN1CCOCC1
InChIKey: HUXKPGMUERDTKR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 268.7, ALogP 1.54, HBA 5, HBD 0, PSA 47.61, QED 0.83
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](CCC(=O)N(C)C)C(=O)O
InChIKey: RDAIGAUEFVSTIL-KWVPQOFUSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration required against protein phosphatase 2A using pNPP assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.68, ALogP 2.96, HBA 5, HBD 3, PSA 125.04, QED 0.3
Compound (SMILES): Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)c2ccccc21
InChIKey: QQKKPWJFHBFCTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 lck
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.5, ALogP 3.22, HBA 5, HBD 2, PSA 82.05, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: YLYMDJMYRSEUOA-SJORKVTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.59, ALogP 1.06, HBA 5, HBD 2, PSA 110.26, QED 0.42
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OKYUILRERWOFCH-RTWAWAEBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.06, ALogP 3.29, HBA 5, HBD 2, PSA 107.02, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: ZBTKKYFIZQHNDQ-MSOLQXFVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIKey: JTOZWTDCDPQQIV-INTSVSHNSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using phosphorylase-a assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.57, ALogP 3.11, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(O)c3OC)C[C@@H]21
InChIKey: OPLHOPJAFJJLPX-HNNXBMFYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: RXCRNUBYZRKEGC-IRXDYDNUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L (1.2 nM)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.51, ALogP 2.76, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C)cc(C(C)C)c2)C(=O)N1
InChIKey: YINOLIYDTHQXKP-PKTNWEFCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.7, ALogP 4.22, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): Cc1ccccc1OCC(O)CN1CCN(c2ccc(NS(C)(=O)=O)cc2)CC1
InChIKey: HHBPPZCDEAGVIX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Tested for Beta-2 adrenergic receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 419.55, ALogP 1.93, HBA 6, HBD 2, PSA 82.11, QED 0.68
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CN1CCSCC1
InChIKey: MYQSQPBZCUAUEY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 284.77, ALogP 2.25, HBA 5, HBD 0, PSA 38.38, QED 0.85
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O
InChIKey: MSPJPGIGNWYLAC-JVUFJMBOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 MDR using MAGI assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 251.24, ALogP -1.53, HBA 7, HBD 3, PSA 110.6, QED 0.55
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2
InChIKey: PNOOUBYTEJHUQX-CQSZACIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 0.47, HBA 5, HBD 4, PSA 120.42, QED 0.47
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O
InChIKey: ZNBWKHIYCLLIHV-JKSUJKDBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 0.81, HBA 5, HBD 3, PSA 111.63, QED 0.56
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CN1CCCCC1
InChIKey: VGVOSAQBSIETLT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 266.73, ALogP 2.69, HBA 4, HBD 0, PSA 38.38, QED 0.84
Compound (SMILES): CN1CCN(Cn2c(=O)oc3ccc(Cl)cc32)CC1
InChIKey: SPYZISFDTZGWPQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 281.74, ALogP 1.45, HBA 5, HBD 0, PSA 41.62, QED 0.84
Compound (SMILES): Nc1nc(N)c2nc(CN(CCO)CCO)nnc2n1
InChIKey: PMYHXDFLIQEHLP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.29, ALogP -2.23, HBA 10, HBD 4, PSA 160.19, QED 0.46
Compound (SMILES): c1cc2c(cc1CNC1C3N(Cc4ccc5c(c4)OCO5)C4C(N1Cc1ccc5c(c1)OCO5)N(Cc1ccc5c(c1)OCO5)C1(CC1N3Cc1ccc3c(c1)OCO3)N4Cc1ccc3c(c1)OCO3)OCO2
InChIKey: BYPUYZHYWQUFBO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against Butyrylcholinesterase
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 987.03, ALogP 6.47, HBA 18, HBD 1, PSA 138.99, QED 0.14
Compound (SMILES): Sc1nc2cc(Cl)ccc2o1
InChIKey: BOBIZYYFYLLRAH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 185.63, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.64
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CC[C@H]1C2
InChIKey: YTPZYIBUXWNHIP-LSDHHAIUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 311.41, ALogP 2.39, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@H]1CN2CCC1C2
InChIKey: YTPZYIBUXWNHIP-LOACHALJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 311.41, ALogP 2.39, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN1CCN(Cc2nnc3nc(N)nc(N)c3n2)CC1
InChIKey: ZDOLUXHECKAVNT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 275.32, ALogP -1.27, HBA 9, HBD 2, PSA 122.97, QED 0.69
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NCCC(=O)O
InChIKey: IQDVLYGTXJSNER-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP -1.65, HBA 4, HBD 6, PSA 157.4, QED 0.16
Compound (SMILES): Cc1ccc2oc(O)nc2c1
InChIKey: GBLBFWAKNXWFFS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): N#Cc1ccc2oc(O)nc2c1
InChIKey: HGIWVOWYATXMHJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 160.13, ALogP 1.41, HBA 4, HBD 1, PSA 70.05, QED 0.63