lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(/C=C/C(=O)O)cc1
InChIKey: AKPCUYWXGDJENF-NYYWCZLTSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.44, ALogP 5.85, HBA 4, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3cc(C(=O)O)ccc32)cc1
InChIKey: YOFIHHQLZJBRDF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha activity assessed by TPA-induced arachidonic acid release in human platelet
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.65, ALogP 7.19, HBA 4, HBD 1, PSA 68.53, QED 0.26
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: GBMRHPFMWMDHIG-SVBPBHIXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 557.64, ALogP 5.67, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2NC(=O)c2cccc3ccccc23)CC1
InChIKey: YJJFMJAXEJFWKZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 510.43, ALogP 5.91, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: BEIBKHNBLYXXAR-DQEYMECFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 480.53, ALogP 5.66, HBA 4, HBD 2, PSA 77.81, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIKey: QGRRJJFZKZREIR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): CC(C)C1=C(Sc2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: CFLANIUOLLYASU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 390.55, ALogP 6.23, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: YXCWBNCDJZEBKY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.28, ALogP 2.78, HBA 3, HBD 3, PSA 81.77, QED 0.5
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: SQUBJXXBYMPOFW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 276.3, ALogP 2.65, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LHQWPYOYDRVMFI-QFIPXVFZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 at 5 uM ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): COc1cccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c1
InChIKey: PGGCRGAETLNAJC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 opioid receptor by radioligand binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1ccc2c(c1C)CN(C)CC2c1ccccc1
InChIKey: KJSYAMNHDJSTMY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 251.37, ALogP 3.88, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(F)ccc2o1
InChIKey: AFEWGFHFGCROEB-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 442.51, ALogP 5.09, HBA 5, HBD 3, PSA 79.19, QED 0.4
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: SHLWXCGNHANUPZ-UUOWRZLLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 527.08, ALogP 6.67, HBA 5, HBD 2, PSA 70.4, QED 0.34
Compound (SMILES): C[C@@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: DLQIZWCJJBWHIA-AOMKIAJQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.01, ALogP 5.47, HBA 5, HBD 2, PSA 87.47, QED 0.42
Compound (SMILES): COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: JJZIJKXUHDFVGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylcholine iodide as substrate by Ellman method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.39, ALogP 3.35, HBA 6, HBD 1, PSA 70.04, QED 0.73
Compound (SMILES): COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: QJTBIAMBPGGIGI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.37, ALogP 3.5, HBA 6, HBD 0, PSA 66.88, QED 0.63
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RPWHXFWFWHAXEI-KBPBESRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 327.35, ALogP 2.93, HBA 3, HBD 2, PSA 64.92, QED 0.76
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VPRPGHWVFIVNRD-KBPBESRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 406.25, ALogP 3.7, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIKey: QBAMPEZJGKYTHV-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 433.47, ALogP 4.61, HBA 4, HBD 2, PSA 74.15, QED 0.57
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: HDTFLVIWSNGBAC-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 428.46, ALogP 4.47, HBA 4, HBD 2, PSA 88.71, QED 0.61
Compound (SMILES): CSc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIKey: YEQBMHWVACZUNK-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.54, ALogP 5.32, HBA 4, HBD 2, PSA 64.92, QED 0.4
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O
InChIKey: LKPQNZRGGNOPPU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VYFDSJLOCIGIKP-SFTDATJTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Mus musculus
UniProt: P10605
Assay: Inhibition of mouse recombinant cathepsin B
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 481.54, ALogP 4, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): CC(C)C[C@H](NCC(F)(F)F)C(=O)NCC#N
InChIKey: MSRWDLHUZQLUCC-QMMMGPOBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 6183 nM (pChEMBL 5.210000038146973)
Descriptors: MW 251.25, ALogP 1.19, HBA 3, HBD 2, PSA 64.92, QED 0.7
Compound (SMILES): CCCC[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F
InChIKey: VJBHFNIJBKVCJM-RYUDHWBXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 307.36, ALogP 2.75, HBA 3, HBD 2, PSA 64.92, QED 0.64
Compound (SMILES): Nc1c(-c2nc3ccc[nH]c-3n2)c(O)nc2cnccc12
InChIKey: SNYMIRFSGCNEHH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 278.28, ALogP 1.81, HBA 6, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: ZZVIMCAYHWMELX-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 458.97, ALogP 5.6, HBA 5, HBD 3, PSA 79.19, QED 0.36
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(Cl)ccc2o1
InChIKey: UVIURDAJPPTIKT-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 458.97, ALogP 5.6, HBA 5, HBD 3, PSA 79.19, QED 0.36
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: SVLOPEXSNUUHTH-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 482.53, ALogP 3.25, HBA 5, HBD 3, PSA 125.08, QED 0.47
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: ATHIBBJHLIDXBN-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 481.54, ALogP 4, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: WLPUAATZDJXQRR-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 419.45, ALogP 4.73, HBA 4, HBD 2, PSA 74.15, QED 0.58
Compound (SMILES): OC[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: QPYJXFZUIJOGNX-HSUXUTPPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of non-phosphorylated form of rabbit muscle glycogen phosphorylase
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)oc12
InChIKey: MRDWDHZSINJWSN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 558.43, ALogP 4.87, HBA 7, HBD 1, PSA 101.32, QED 0.46
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccc(F)cc2o1
InChIKey: YQCHYVLUGFKQRP-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 442.51, ALogP 5.09, HBA 5, HBD 3, PSA 79.19, QED 0.4
Compound (SMILES): Oc1nc2ncccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: QRYNTGJRIPZSPM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 278.27, ALogP 2.58, HBA 5, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): C=CCOc1ccc2c(c1)C(=NO)c1cc(OCC=C)ccc1-2
InChIKey: ZHWDTAIBCPAVJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.35, ALogP 4.02, HBA 4, HBD 1, PSA 51.05, QED 0.42
Compound (SMILES): Cn1ncc2c(N)c(-c3nc4ccccc4[nH]3)c(O)nc21
InChIKey: QMMKNQNBDPGVTP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 280.29, ALogP 1.8, HBA 6, HBD 3, PSA 105.64, QED 0.49
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1
InChIKey: IRLOMICYHIARJL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.39, ALogP 3.46, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-5-beta-1 expressed in jurkat J6 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Oc1nc2cnccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: ARRAFPHWAWKGMF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.27, ALogP 2.58, HBA 5, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: ZGRFZJIZQMHGFV-AWAHEQQVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human lysosomal beta-galactosidase assessed as inhibition of hydrolyzed 4-methylumbelliferone production after 30 mins by luminescence spectrophotometry
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 495.64, ALogP 0.5, HBA 8, HBD 5, PSA 133.57, QED 0.28
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: JZGWDENJLOXKLZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.41, ALogP 2.49, HBA 5, HBD 3, PSA 100.03, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: BWLBVHWCNZAPOW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): Nc1c(-c2nc3ccc(N4CCOCC4)[nH]c-3n2)c(O)nc2ccccc12
InChIKey: YUZDAIVFOGPJIS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 362.39, ALogP 2.25, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5ccccc5c4N)nc3n2)CC1
InChIKey: ARXCFPVKEORMCL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: QGJDTIUIQQOWOY-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 458.97, ALogP 5.6, HBA 5, HBD 3, PSA 79.19, QED 0.36
Compound (SMILES): COC(=O)c1ccc2nc(N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(F)cc3)oc2c1
InChIKey: IWUJMASENWQWSW-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 482.56, ALogP 4.73, HBA 7, HBD 3, PSA 105.49, QED 0.28
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(O)nc2sccc12
InChIKey: QFTKAOIMHAWUBL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 282.33, ALogP 3.13, HBA 5, HBD 3, PSA 87.82, QED 0.5
Compound (SMILES): Nc1c2ncnc-2[nH]c(O)c1-c1nc2ccccc2[nH]1
InChIKey: FFQQVSHJKNRETB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 266.26, ALogP 1.74, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): Nc1c2cnnc-2[nH]c(O)c1-c1nc2ccccc2[nH]1
InChIKey: DOTKFWRQMGDIDY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 266.26, ALogP 1.74, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): COc1ccc(NC[C@H](C)NC(=O)[C@H](CC2CCCCC2)Nc2nc3cccc(Cl)c3o2)cc1
InChIKey: DFTLRXFDPWDIBX-SBUREZEXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 485.03, ALogP 5.86, HBA 6, HBD 3, PSA 88.42, QED 0.33
Compound (SMILES): COc1ccc(Br)cc1CCc1c(Cl)cccc1C(=O)N=C(N)N
InChIKey: LSBTVOALOCKVLH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity against MC4R by cAMP functional assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 410.7, ALogP 3.31, HBA 2, HBD 2, PSA 90.7, QED 0.58
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: CIUWURDWXWNZCC-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: NFCWEXBTWZUZMD-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: QKEJYPYBQSRFEX-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.43, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.46
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: OANFHMRTEKMMQQ-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.45, ALogP 4.6, HBA 3, HBD 2, PSA 64.92, QED 0.63
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2F)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: HCERRVOHXYKRJP-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cc(F)cc(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: JCNSDZKPNRHBPD-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.43, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIKey: HSRNAGMZGLYZKO-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.48, ALogP 4.91, HBA 3, HBD 2, PSA 64.92, QED 0.6
Compound (SMILES): COc1cc(C=O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: YTIZDTKSGSSUMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.72, ALogP 2.47, HBA 6, HBD 2, PSA 117, QED 0.83
Compound (SMILES): COc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: MJMWZFLAXXUPEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.87, ALogP 3.64, HBA 6, HBD 2, PSA 103.17, QED 0.79
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(Cc4ccccc4)CC3)c(=O)oc12
InChIKey: ZKEDQDYNSHAHAO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 548.44, ALogP 5.14, HBA 6, HBD 1, PSA 75.02, QED 0.34
Compound (SMILES): CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
InChIKey: DFBIRQPKNDILPW-CIVMWXNOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.41, ALogP 1.1, HBA 6, HBD 1, PSA 84.12, QED 0.56
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC
InChIKey: YENZSPIOXMNEFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 after 60 mins by Caliper mobility shift assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 377.4, ALogP 3.58, HBA 8, HBD 1, PSA 83.32, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21
InChIKey: UHNVWCCKBJDIGZ-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.59, ALogP 2.7, HBA 7, HBD 2, PSA 100.33, QED 0.46
Compound (SMILES): Cc1nc(Cl)c(Cl)n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NEQSVLABUJREKW-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.44, ALogP 2.48, HBA 9, HBD 1, PSA 102.36, QED 0.56
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: BFWDXOBUPPVYOP-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells by rapid filtration technique
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 565.7, ALogP 5.72, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(O)nc2ccncc12
InChIKey: QXCNZYXAYYZRIY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.39, ALogP 2.3, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5cccnc5c4N)nc3c2)CC1
InChIKey: KCJHQDVGQZJZAJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): Nc1c(-c2nc3ccc[nH]c-3n2)c(O)nc2ccccc12
InChIKey: HZJFSGCBXSPJTM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.29, ALogP 2.41, HBA 5, HBD 3, PSA 100.71, QED 0.5
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1
InChIKey: VFNWTXUFNNOQHD-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.56, ALogP 4.82, HBA 6, HBD 3, PSA 88.42, QED 0.4
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(O)nc2cnccc12
InChIKey: DDSTUHINLNZIIZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 277.29, ALogP 2.46, HBA 5, HBD 3, PSA 100.71, QED 0.5
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: XIDFWMRZYZJKKT-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 4.95, HBA 5, HBD 3, PSA 79.19, QED 0.42
Compound (SMILES): C[C@@H](CNc1cccc(S(C)(=O)=O)c1)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: AIWUIXXWTABHNR-SBUREZEXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.09, ALogP 5.25, HBA 7, HBD 3, PSA 113.33, QED 0.33
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(O)nc2cnccc12
InChIKey: UYTRUCYRZKTLND-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.39, ALogP 2.3, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5cnccc5c4N)nc3c2)CC1
InChIKey: CSGDFNSJHVTVHD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against PDGFRbeta
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: XJZIQBQVGOEGFT-SBUREZEXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.03, ALogP 5.94, HBA 5, HBD 2, PSA 70.4, QED 0.4
Compound (SMILES): C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: OTPYWGXRZMJVQO-UUOWRZLLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 527.08, ALogP 6.72, HBA 5, HBD 2, PSA 70.4, QED 0.34
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc(F)ccc1F
InChIKey: HEZXZGJJNMPIJM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.47, ALogP 5.03, HBA 7, HBD 2, PSA 101.83, QED 0.2
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc21
InChIKey: SJZYZYMKFRJDEE-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.64, ALogP 4.64, HBA 7, HBD 1, PSA 64.23, QED 0.3
Compound (SMILES): C[C@@H](CNc1ccc(S(C)(=O)=O)cc1)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: ZLQFJLTZZDELFZ-SBUREZEXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 533.09, ALogP 5.25, HBA 7, HBD 3, PSA 113.33, QED 0.33
Compound (SMILES): Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1
InChIKey: BVBGZXXLVHYBKI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 404.38, ALogP 3.72, HBA 6, HBD 4, PSA 155.37, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCCc3ccc4c(c3)OCO4)o2)c1
InChIKey: HFVSTLBPVWQSID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.44, ALogP 5.8, HBA 7, HBD 1, PSA 82.3, QED 0.37
Compound (SMILES): Fc1ccc(CCc2ncccc2-c2nnc(Nc3cccc(C(F)(F)F)c3)o2)cc1F
InChIKey: FPGOIPSDOHTGRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.38, ALogP 5.96, HBA 5, HBD 1, PSA 63.84, QED 0.37
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: BJGRIFQHDVCHMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 443.84, ALogP 5.22, HBA 7, HBD 1, PSA 85.96, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1C(F)(F)F
InChIKey: TXKJCQVOEAMXER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 425.41, ALogP 5.38, HBA 6, HBD 1, PSA 76.73, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: DAEICTYVNLISOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): Cc1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: SLLGSTXRWOLVGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 357.42, ALogP 4.36, HBA 6, HBD 1, PSA 76.73, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ncccc34)sc21
InChIKey: CKDWXXGKUKOVBA-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 481.58, ALogP 2.09, HBA 8, HBD 2, PSA 113.22, QED 0.45
Compound (SMILES): COc1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: TUTUPBQGHHAXFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.42, ALogP 4.06, HBA 7, HBD 1, PSA 85.96, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: XXGLWBARAGWFCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3ccncc3CCCc3ccc4c(c3)OCO4)o2)c1
InChIKey: ZYQKQBUXHBAHNF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.44, ALogP 5.8, HBA 7, HBD 1, PSA 82.3, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccc4[nH]ncc4c3)o2)c1
InChIKey: XOXQAJUYKVJJCP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.42, ALogP 5.56, HBA 6, HBD 2, PSA 92.52, QED 0.35
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccc4ccccc4n3)o2)c1
InChIKey: BMOJWUUEVJDMPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 6.23, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: ZYWSQVXTWKKPQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21
InChIKey: JOFQERPJMGKMMX-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: YAABETSOYMTOSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.84, ALogP 5.22, HBA 7, HBD 1, PSA 85.96, QED 0.37
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: BOANLQPPFKZUBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cccc4ncccc34)sc21
InChIKey: FHYIMZUERWPLHA-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: YCHYUPBHYYIHNM-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.62, ALogP 2.06, HBA 10, HBD 2, PSA 114.39, QED 0.41
Compound (SMILES): Clc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1Cl
InChIKey: CIWUKGVMAYCXDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.28, ALogP 5.36, HBA 6, HBD 1, PSA 76.73, QED 0.46
Compound (SMILES): COc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1OC
InChIKey: ZZYCYTFKFSOZMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.44, ALogP 4.07, HBA 8, HBD 1, PSA 95.19, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc2nsnc12
InChIKey: IWQKAMJGVIHECB-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Binding affinity to Plasmodium falciparum TrxR in presence of NADPH
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 181.18, ALogP 1.6, HBA 5, HBD 0, PSA 68.92, QED 0.49
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: UTJOTVGFUYHIRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated 2-arachidonoylglycerol oxygenation in LPS/IFN-gamma-stimulated mouse RAW264.7 cells assessed as 2-AG to PGE2-G/PGD2-G conversion treated 2 hrs after LPS/IFN-gamma stimulation measured after 6 hrs
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 258.29, ALogP 3.85, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: HDRMGLRNWDMPGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.5, ALogP 5.35, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3cccc4ncccc34)o2)c1
InChIKey: XKVJYDWEZBIGNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 6.23, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: DMIUPZAMXYQKBR-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Binding affinity to Plasmodium falciparum TrxR in presence of NADPH
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.27, ALogP 3.47, HBA 9, HBD 0, PSA 172.56, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: AMSFCNUCSFWCJW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 633.69, ALogP 3.14, HBA 8, HBD 1, PSA 108.21, QED 0.43
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)c1
InChIKey: UTZSTGDMFZSABT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
InChIKey: VDAVMXLEMHVXOG-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) overexpressed in human MCF7 cells assessed as inhibition of transporter-mediated [14C]lactate transport after 10 mins by scintillation counting
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 435.59, ALogP 4.61, HBA 6, HBD 1, PSA 60.05, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: HMLHYQQXLLJWBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: NSWICKVFAPQAMB-OAHLLOKOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by SPA
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 509.55, ALogP 3.23, HBA 7, HBD 1, PSA 84.54, QED 0.57
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)c1
InChIKey: XMIXBZCDEAESLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cncc4ccccc34)sc21
InChIKey: CXYAINZZOIQMET-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): Cc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: ZUXHCWNSICPUJO-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.61, ALogP 2.33, HBA 9, HBD 1, PSA 102.36, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: BXWMSEULKYSGMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.5, ALogP 5.35, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: GRYCCPMMCHYRGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 443.84, ALogP 5.22, HBA 7, HBD 1, PSA 85.96, QED 0.37
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: HQVZIRMASYHZMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)cc1
InChIKey: MXLIRSGXXHLKRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): c1cnc(CCc2ccncc2)c(-c2nnc(NCc3ccc4c(c3)OCO4)o2)c1
InChIKey: VBWJHDNMLSZEGW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.43, ALogP 3.65, HBA 8, HBD 1, PSA 95.19, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cc4ccccc4nc3CCc3ccncc3)o2)c1
InChIKey: JNAFZOJBATVPDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 6.23, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3cccnc3)o2)c1
InChIKey: VLTJRWVVLVBBPN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccccn3)o2)c1
InChIKey: BZEDYAKUWVHUJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: ZNQQUMQUMMSXHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.47, ALogP 5.18, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: MOCKQKDQDVVDFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 399.5, ALogP 5.35, HBA 6, HBD 1, PSA 76.73, QED 0.47