lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BLPZFTZQFOPPGU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.29, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CCc1ccc(-c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: ROYGHGYSWUNXSM-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.49, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): CC(C)(Oc1ccc(OCCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: DDPMKDJRWHFNKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 488.94, ALogP 6.75, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIKey: QVTMGASDQFBYLJ-AYXCPNKJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 736.87, ALogP 1.33, HBA 7, HBD 8, PSA 230.13, QED 0.04
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CVZIHNYAZLXRRS-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N21
InChIKey: LJRLAJVWAFFRLV-IAQYHMDHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Efficacy against human recombinant 5HT2B receptor induced intracellular calcium mobilization in CHO cells by FLIPR
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cc3NC(=N)N)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
InChIKey: SWPCXTNDGTURLE-MHGIMSBQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli using Phe-Ala-Ser-Gly-Lys-Arg-pNA assessed as proteolytic cleavage of the substrate by FRET-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 610.69, ALogP -1.4, HBA 8, HBD 18, PSA 389.86, QED 0.11
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCCC3)cc1OC2(C)C
InChIKey: UWAOGXSDWOGLKG-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 351.49, ALogP 5.73, HBA 3, HBD 1, PSA 53.25, QED 0.66
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(-c3ccc(C)cc3)cc1OC2(C)C
InChIKey: BNNTYBVRZLELKE-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 71.81 nM (pChEMBL 7.139999866485596)
Descriptors: MW 334.46, ALogP 5.98, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(-c3cccc4ccccc34)cc1OC2(C)C
InChIKey: FRSKJNRWKGKNPJ-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 370.49, ALogP 6.82, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCC3)cc1OC2(C)C
InChIKey: BLDAGALCKFMKQM-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.46, ALogP 5.34, HBA 3, HBD 1, PSA 53.25, QED 0.7
Compound (SMILES): CCCc1ccc(-c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: SFMBDJJAQUAECW-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 362.51, ALogP 6.62, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(NS(=O)(=O)O)c1
InChIKey: VXWOHWHCMDFHJS-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 512.57, ALogP 0.75, HBA 6, HBD 5, PSA 182.21, QED 0.32
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-XJDXJNMNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1.0 mM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay at 10 uM
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: FYFOJUSNDFLZLR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity at human CCK2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 518.61, ALogP 5.17, HBA 5, HBD 2, PSA 119.38, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GXZXQTARIHFJCZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 427.46, ALogP 3.85, HBA 3, HBD 4, PSA 111.29, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IIMYRTZDWODUAY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 397.5, ALogP 2.89, HBA 7, HBD 3, PSA 123.99, QED 0.58
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-KBAYOESNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in human HEK293 cells assessed as inhibition of substrate transport measured after 1 hr by flourescence based plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Activity at GPR41 receptor
Measurement: EC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=CN(O)CCCP(=O)(O)O
InChIKey: GJXWDTUCERCKIX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)
UniProt: A0QVH7
Assay: Inhibition of Mycobacterium smegmatis DXR
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: LDUWBIVGHVTDNA-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human factor 7a
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 538.51, ALogP 5.73, HBA 7, HBD 2, PSA 102.21, QED 0.27
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O)C(=O)O
InChIKey: UAXLYVRHOALTNF-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 339.33, ALogP -0.77, HBA 8, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: XMDRTFUFPOAGDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to muscarinic M5 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 286.42, ALogP 3.62, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CC(=O)N(O)CCCP(=O)(O)O
InChIKey: PKMNDDZSIHLLLI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measured for every 5 secs upto 500 secs by spectrophotometry analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIKey: VWXAJELEKJVKSG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 564.54, ALogP 6.27, HBA 7, HBD 2, PSA 102.21, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR-LBD (unknown origin) assessed as biotin-labeled SRC-1 recruitment after 30 mins by Alpha Screen assay
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3F)cc12
InChIKey: HQBRJIGJLJDFHY-LJQANCHMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 580.54, ALogP 5.24, HBA 8, HBD 3, PSA 122.44, QED 0.23
Compound (SMILES): C/N=C(N)/N=C(\N)Nc1cc2ccccc2c2ccccc12
InChIKey: HPIFGVIJVOGIGI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.36, ALogP 2.66, HBA 1, HBD 3, PSA 88.79, QED 0.37
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChIKey: MAVDNGWEBZTACC-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF production in THP cells at 1 uM
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Ic1ccc2c(c1)N(c1ccccc1)c1cc(Nc3ccc4nc5ccc(I)cc5[n+](-c5ccccc5)c4c3)ccc1N2
InChIKey: DRLPKIYKZSQYRJ-UHFFFAOYSA-O
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 780.43, ALogP 10.14, HBA 4, HBD 2, PSA 44.07, QED 0.11
Compound (SMILES): CC(C)COC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BLPZFTZQFOPPGU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.29, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CVZIHNYAZLXRRS-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N21
InChIKey: LJRLAJVWAFFRLV-IAQYHMDHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Efficacy against human recombinant 5HT2C receptor induced intracellular calcium mobilization in CHO cells by FLIPR
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cc3NC(=N)N)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
InChIKey: SWPCXTNDGTURLE-MHGIMSBQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin-dependent anthrax protective antigen processing
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 610.69, ALogP -1.4, HBA 8, HBD 18, PSA 389.86, QED 0.11
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-XJDXJNMNSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 using 1.0 mM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells assessed as inhibition of transformation of [14C]-estrone into [14C]estrogen
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: FYFOJUSNDFLZLR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 518.61, ALogP 5.17, HBA 5, HBD 2, PSA 119.38, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GXZXQTARIHFJCZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.85, HBA 3, HBD 4, PSA 111.29, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IIMYRTZDWODUAY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.5, ALogP 2.89, HBA 7, HBD 3, PSA 123.99, QED 0.58
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-KBAYOESNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assay: In vitro binding assays for the phencyclidine site of NMDA-type glutamate receptors, and for sigma-1 receptors, both of which are known to be bound by DM, were conducted by Sekisui Medical Co., Ltd. of Ibaraki, Japan. In these assays, DM acts as an antagonist at NMDA receptors, which are excitatory in their effects, thereby allowing DM to reduce, calm, and modulate unwanted neuronal activity in neuronal networks that are activated by glutamate agonist activity at NMDA receptors. DM acts as an agonist at sigma-1 receptors, which are inhibitory receptors, thereby allowing DM to reduce unwanted neuronal activity by a second mechanism.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Activity at GPR43 receptor
Measurement: EC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=CN(O)CCCP(=O)(O)O
InChIKey: GJXWDTUCERCKIX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)
UniProt: A0QVH7
Assay: Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged DXR expressed in XL1-blue Escherichia coli using NADPH and DXP as substrate preincubated for 2 mins with substrate before compound addition
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: LDUWBIVGHVTDNA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 538.51, ALogP 5.73, HBA 7, HBD 2, PSA 102.21, QED 0.27
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: XMDRTFUFPOAGDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Activity at muscarinic M3 receptor in guinea pig trachea contracted with carbachol
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 286.42, ALogP 3.62, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CC(=O)N(O)CCCP(=O)(O)O
InChIKey: PKMNDDZSIHLLLI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis Dxr
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIKey: VWXAJELEKJVKSG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity to human tPA
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 564.54, ALogP 6.27, HBA 7, HBD 2, PSA 102.21, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 13758.1 nM (pChEMBL 4.860000133514404)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3F)cc12
InChIKey: HQBRJIGJLJDFHY-LJQANCHMSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity to human tPA
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 580.54, ALogP 5.24, HBA 8, HBD 3, PSA 122.44, QED 0.23
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChIKey: MAVDNGWEBZTACC-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CVZIHNYAZLXRRS-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N21
InChIKey: LJRLAJVWAFFRLV-IAQYHMDHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor
Measurement: Ki > 720 nM (pChEMBL 6.14300012588501)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-XJDXJNMNSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of C-KIT using 1.0 mM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GXZXQTARIHFJCZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.85, HBA 3, HBD 4, PSA 111.29, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-KBAYOESNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assay: In vitro binding assays for the phencyclidine site of NMDA-type glutamate receptors, and for sigma-1 receptors, both of which are known to be bound by DM, were conducted by Sekisui Medical Co., Ltd. of Ibaraki, Japan. In these assays, DM acts as an antagonist at NMDA receptors, which are excitatory in their effects, thereby allowing DM to reduce, calm, and modulate unwanted neuronal activity in neuronal networks that are activated by glutamate agonist activity at NMDA receptors. DM acts as an agonist at sigma-1 receptors, which are inhibitory receptors, thereby allowing DM to reduce unwanted neuronal activity by a second mechanism.
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at HM74A receptor
Measurement: EC50 < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=CN(O)CCCP(=O)(O)O
InChIKey: GJXWDTUCERCKIX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis Dxr
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: LDUWBIVGHVTDNA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity to human tPA
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 538.51, ALogP 5.73, HBA 7, HBD 2, PSA 102.21, QED 0.27
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: XMDRTFUFPOAGDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activity at muscarinic M2 receptor in guinea pig paced left atrium stimulated with carbachol
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 286.42, ALogP 3.62, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CC(=O)N(O)CCCP(=O)(O)O
InChIKey: PKMNDDZSIHLLLI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIKey: VWXAJELEKJVKSG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to human plasma kallikrein
Measurement: Ki > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 564.54, ALogP 6.27, HBA 7, HBD 2, PSA 102.21, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3F)cc12
InChIKey: HQBRJIGJLJDFHY-LJQANCHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity to rabbit factor 10a
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 580.54, ALogP 5.24, HBA 8, HBD 3, PSA 122.44, QED 0.23
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChIKey: MAVDNGWEBZTACC-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAM9 and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003).
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N21
InChIKey: LJRLAJVWAFFRLV-IAQYHMDHSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor
Measurement: Ki > 720 nM (pChEMBL 6.14300012588501)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-XJDXJNMNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC kinase using 1.0 mM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against LCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at S1P1 receptor
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=CN(O)CCCP(=O)(O)O
InChIKey: GJXWDTUCERCKIX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: LDUWBIVGHVTDNA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to human plasma kallikrein
Measurement: Ki > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 538.51, ALogP 5.73, HBA 7, HBD 2, PSA 102.21, QED 0.27
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5a after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): CC(=O)N(O)CCCP(=O)(O)O
InChIKey: PKMNDDZSIHLLLI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate preincubated for 10 mins followed by NADPH addition and measured after 5 mins by spectrophotometric assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIKey: VWXAJELEKJVKSG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 564.54, ALogP 6.27, HBA 7, HBD 2, PSA 102.21, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChIKey: MAVDNGWEBZTACC-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAM9 and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003).
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N21
InChIKey: LJRLAJVWAFFRLV-IAQYHMDHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki > 720 nM (pChEMBL 6.14300012588501)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-XJDXJNMNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Activity against GSK3 in FL5.12-Akt1 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against PKC alpha
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=CN(O)CCCP(=O)(O)O
InChIKey: GJXWDTUCERCKIX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: LDUWBIVGHVTDNA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 538.51, ALogP 5.73, HBA 7, HBD 2, PSA 102.21, QED 0.27
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5b after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIKey: VWXAJELEKJVKSG-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity to human chymotrypsin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 564.54, ALogP 6.27, HBA 7, HBD 2, PSA 102.21, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChIKey: MAVDNGWEBZTACC-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: TACE Enzyme Assay: The TACE enzyme is an internal production (carried out according to the publication Protein Eng Des Sel, 2006, 19, 155-161) and is added so as to have a signal equivalent to 6 times the background noise over 2 h at 37° C. The reaction takes place in a buffered medium: Tris 50 mM, 4% of glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D system reference: ES003). The substrate is cleaved by the enzyme between alanine and valine thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a plate of 384 low-volume wells (Corning reference: 3676). The plate is incubated for 2 h at ambient temperature, then read in fluorescence mode using a Pherastar (BMG labtech).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N21
InChIKey: LJRLAJVWAFFRLV-IAQYHMDHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to D4 receptor
Measurement: Ki > 720 nM (pChEMBL 6.14300012588501)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-XJDXJNMNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Antiproliferative activity against FL5.12-Akt1 cells by MTT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against JAK3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=CN(O)CCCP(=O)(O)O
InChIKey: GJXWDTUCERCKIX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in absence of 0.01% Triton X100
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: LDUWBIVGHVTDNA-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity to human chymotrypsin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 538.51, ALogP 5.73, HBA 7, HBD 2, PSA 102.21, QED 0.27
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIKey: VWXAJELEKJVKSG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity to rabbit factor 10a
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 564.54, ALogP 6.27, HBA 7, HBD 2, PSA 102.21, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChIKey: MAVDNGWEBZTACC-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36