lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NC)c43)c2=O)cc1
InChIKey: VQAOBNKKATVAHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.42, ALogP 3.6, HBA 6, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc([N+](C)(C)[O-])c43)c2=O)cc1
InChIKey: FJYPFLTUEXXIGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.45, ALogP 3.62, HBA 6, HBD 0, PSA 70.84, QED 0.41
Compound (SMILES): Oc1ccc(Oc2ccccc2)cc1
InChIKey: ZSBDGXGICLIJGD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 530000 nM (pChEMBL 3.2799999713897705)
Descriptors: MW 186.21, ALogP 3.18, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): CN(C)c1cccc(O)c1
InChIKey: MESJRHHDBDCQTH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 137.18, ALogP 1.46, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O
InChIKey: PDRGHUMCVRDZLQ-WMZOPIPTSA-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 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 266.34, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
InChIKey: FCGKUUOTWLWJHE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.33, ALogP 3.9, HBA 3, HBD 1, PSA 63.37, QED 0.61
Compound (SMILES): CCc1ccc(-n2c(CC)nc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: GTWDLILEKFSCOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.5, ALogP 4.19, HBA 6, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CCCCc1nc2c(sc3nccc(N(C)C)c32)c(=O)n1-c1ccc(CC)cc1
InChIKey: VYUFFNORDHWOJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 406.56, ALogP 4.97, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): CCc1ccc(-n2cnc3c(oc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: RMIXADNMIFYCBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 334.38, ALogP 3.16, HBA 6, HBD 0, PSA 64.16, QED 0.58
Compound (SMILES): CC1CCC(n2cnc3c(oc4nccc(N(C)C)c43)c2=O)CC1
InChIKey: OYLCIUHGUBNPFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.4, ALogP 3.35, HBA 6, HBD 0, PSA 64.16, QED 0.72
Compound (SMILES): COc1cc(C(C)=O)cc(OC)c1O
InChIKey: OJOBTAOGJIWAGB-UHFFFAOYSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 196.2, ALogP 1.61, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C
InChIKey: ZOIAPLVBZQQHCG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 in ILbeta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.44, ALogP 3.64, HBA 7, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4cccc(N(C)C)c43)c2=O)cc1
InChIKey: PNYBDVUFMGSQSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 349.46, ALogP 4.23, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1
InChIKey: VGKJRODLXOFOHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): Oc1ccc(CSCc2ccc(O)cc2)cc1
InChIKey: OEISQDWSEZCYNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat brain striatum
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 246.33, ALogP 3.53, HBA 3, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UGVIXKXYLBAZND-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat brain striatum
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.37, ALogP -0.24, HBA 10, HBD 5, PSA 145.78, QED 0.41
Compound (SMILES): N=C(N)NN
InChIKey: HAMNKKUPIHEESI-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Tested for ability to competitively inhibit hog kidney diamine oxidase (DAO) in a spectrometric assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 74.09, ALogP -1.66, HBA 2, HBD 4, PSA 87.92, QED 0.12
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccc(CN6CCOCC6)cc5)c4)n[nH]c2-3)CC1
InChIKey: XFSWVFWSCPXANG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 579.77, ALogP 4.72, HBA 7, HBD 1, PSA 56.86, QED 0.28
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: JPKSISIJPSXDLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(C#CCOc5ccccc5)s4)n[nH]c2-3)CC1
InChIKey: WYZQHQXTFISUNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): NC(=O)N1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: PHARFBJIMJNWJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.64, ALogP 4.34, HBA 5, HBD 2, PSA 87.48, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4cc(C#CCOc5ccccc5)cs4)n[nH]c2-3)CC1
InChIKey: HPWFYJJFNASZPN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4cccc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: MZHZFSXWTYKTDH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 474.61, ALogP 4.83, HBA 4, HBD 1, PSA 44.39, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1=O
InChIKey: SRMUFZVEAUTYTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.62, ALogP 4.41, HBA 5, HBD 1, PSA 61.46, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1
InChIKey: ZEIWUNUWVFDQSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.62, ALogP 4.41, HBA 5, HBD 1, PSA 61.46, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(C#CCOc5ccccc5)cc4)n[nH]c2-3)CC1
InChIKey: MMCOKUBULGTWGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 474.61, ALogP 4.83, HBA 4, HBD 1, PSA 44.39, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4csc(C#CCOc5ccccc5)c4)c2C3)CC1
InChIKey: UZPBJXPCUQTFPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: DHIIDVRCCRSUHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 494.62, ALogP 4.53, HBA 5, HBD 1, PSA 61.46, QED 0.37
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCSC4)ccc2-3)cs1)COc1ccccc1
InChIKey: TZPYWYLKGBZDHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 469.64, ALogP 5.65, HBA 5, HBD 1, PSA 41.15, QED 0.34
Compound (SMILES): CC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: BOUXCDDYKRZYGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.54, ALogP 3.83, HBA 4, HBD 1, PSA 35.16, QED 0.54
Compound (SMILES): CCCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: UGWHGJOPTDAWEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.59, ALogP 4.61, HBA 4, HBD 1, PSA 35.16, QED 0.49
Compound (SMILES): COCCOc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2
InChIKey: CTPJMBYPSFIMAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.54, ALogP 5.17, HBA 5, HBD 1, PSA 56.37, QED 0.28
Compound (SMILES): CN(C)C(=O)COc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2
InChIKey: JXRNOMQKAQYKAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.57, ALogP 4.61, HBA 5, HBD 1, PSA 67.45, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCO)c4)n[nH]c2-3)CC1
InChIKey: VCMXVHQEQPEFNQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.57, ALogP 3.19, HBA 5, HBD 2, PSA 55.39, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCC(C)(C)O)c4)n[nH]c2-3)CC1
InChIKey: XBPAQYJYYHPNMY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.62, ALogP 3.97, HBA 5, HBD 2, PSA 55.39, QED 0.47
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4ccnc4)ccc2-3)cs1)COc1ccccc1
InChIKey: SKZURSUEKLJOJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 448.55, ALogP 5.38, HBA 5, HBD 1, PSA 55.73, QED 0.36
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cccn4)ccc2-3)cs1)COc1ccccc1
InChIKey: VAPFCCHAGLSDMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.55, ALogP 5.38, HBA 5, HBD 1, PSA 55.73, QED 0.36
Compound (SMILES): COCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: DIPDQCKJSSRYPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.57, ALogP 3.45, HBA 5, HBD 1, PSA 44.39, QED 0.52
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: IKQDNABGYXYVTK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 494.66, ALogP 5.28, HBA 5, HBD 1, PSA 44.39, QED 0.26
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4ccnn4)ccc2-3)cs1)COc1ccccc1
InChIKey: IVERCIRCDDKTSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 449.54, ALogP 4.78, HBA 6, HBD 1, PSA 68.62, QED 0.38
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)COc1ccccc1
InChIKey: FYAAXXKZZZOCHM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.54, ALogP 4.78, HBA 6, HBD 1, PSA 68.62, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5Cl)c4)n[nH]c2-3)CC1
InChIKey: IQWDSXALWDOBBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 515.08, ALogP 5.54, HBA 5, HBD 1, PSA 44.39, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5cccc(Cl)c5)c4)n[nH]c2-3)CC1
InChIKey: ISTDZFSLGBFOSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 515.08, ALogP 5.54, HBA 5, HBD 1, PSA 44.39, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCC(N)=O)c4)n[nH]c2-3)CC1
InChIKey: RJFVEFUCGKXISK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.59, ALogP 2.31, HBA 6, HBD 2, PSA 87.48, QED 0.34
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: RCYHOLUDUHCVPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.62, ALogP 3.47, HBA 6, HBD 1, PSA 53.62, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccc(Cl)cc5)c4)n[nH]c2-3)CC1
InChIKey: FGFJRXLUHTZULT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 515.08, ALogP 5.54, HBA 5, HBD 1, PSA 44.39, QED 0.31
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(CN4CCN(C)CC4)cc2-3)cs1
InChIKey: BFOAUCMLYYUSJH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.62, ALogP 3.47, HBA 6, HBD 1, PSA 53.62, QED 0.34
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1
InChIKey: ZQAAOPZGDVVWQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): Cc1ccc(OCC#Cc2cc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)cs2)cc1C
InChIKey: WONXMHQMFAYOEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 508.69, ALogP 5.5, HBA 5, HBD 1, PSA 44.39, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5cccnc5)c4)n[nH]c2-3)CC1
InChIKey: KOVQOPFMQNTHLY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 481.63, ALogP 4.28, HBA 6, HBD 1, PSA 57.28, QED 0.38
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1
InChIKey: UVNBMNWTGOQKQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: YACXOXQTGJXYNX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.6, ALogP 3.11, HBA 7, HBD 1, PSA 70.69, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: IAUVKJCDBROOOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 478.67, ALogP 5.44, HBA 4, HBD 1, PSA 35.16, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: XLFRQLJIJDYJDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.65, ALogP 4.92, HBA 5, HBD 2, PSA 47.19, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(Nc4ccccc4)n[nH]c2-3)CC1
InChIKey: FJLWCLQJYLNHGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.48, ALogP 3.47, HBA 4, HBD 2, PSA 47.19, QED 0.59
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)c5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: MSCSBWUJPPGNKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.66, ALogP 4.24, HBA 5, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNS(=O)(=O)c5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: ZYTYSRROLBLFDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 543.72, ALogP 3.79, HBA 6, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Oc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: FYSQKPRMNIHYDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 523.66, ALogP 4.6, HBA 6, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)N(C)Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: HGFXSKQDBRUULO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in NIH3T3 cells by ELISA
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Nc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: GLIHHDLJQYXTMG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.68, ALogP 4.63, HBA 5, HBD 3, PSA 76.29, QED 0.29
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2ccccc2-3)cs1)COc1ccccc1
InChIKey: BXBCZPPLGRTDAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 368.46, ALogP 5.14, HBA 3, HBD 1, PSA 37.91, QED 0.45
Compound (SMILES): CN1CCN(c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: FFBGHFCQJSJHIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.61, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.38
Compound (SMILES): CN1CCN(CCc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: XJODRXDUZDKWPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.66, ALogP 4.93, HBA 5, HBD 1, PSA 44.39, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)N(C)Cc2ccc(-c3n[nH]c4c3Cc3ccc(CN5CCN(C)CC5)cc3-4)s2)c1
InChIKey: NEJMZWVLFRWQSG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: MIHZNEWRGNWDAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.65, ALogP 6.37, HBA 4, HBD 1, PSA 41.15, QED 0.3
Compound (SMILES): CN1CCC(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: PSKBKYZDYZDOOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.65, ALogP 6.02, HBA 4, HBD 1, PSA 41.15, QED 0.31
Compound (SMILES): O=c1nc2n(-c3ccc(F)cc3)c3c(C(F)(F)F)cccc3cc-2c(=O)[nH]1
InChIKey: IQTPEGHQGLZJNI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 375.28, ALogP 3.34, HBA 4, HBD 1, PSA 67.75, QED 0.41
Compound (SMILES): Cl.NCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: QTQJHZZMWNNAFI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 332.4, ALogP 3.34, HBA 4, HBD 1, PSA 65.09, QED 0.57
Compound (SMILES): Cl.NCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: RQCIYCGWTNGFCB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.43, ALogP 3.73, HBA 4, HBD 1, PSA 65.09, QED 0.54
Compound (SMILES): Cl.NCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: XZYQPYXTCVISKA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 360.46, ALogP 4.12, HBA 4, HBD 1, PSA 65.09, QED 0.5
Compound (SMILES): Cl.NCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: FLAGWBIQDIPCGF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 374.48, ALogP 4.51, HBA 4, HBD 1, PSA 65.09, QED 0.46
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3cccc(Cl)c3cc-2c(=O)[nH]1
InChIKey: UEXSHDRKBNVHEA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.74, ALogP 2.83, HBA 4, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): Cl.NCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: UJPNNXFCZNOYER-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 388.51, ALogP 4.9, HBA 4, HBD 1, PSA 65.09, QED 0.41
Compound (SMILES): Cl.NCCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: LBJFSYNATMYVTO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.54, ALogP 5.29, HBA 4, HBD 1, PSA 65.09, QED 0.37
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3cccc(Cl)c3cc-2c(=O)[nH]1
InChIKey: HNMRXJZYGHPHMZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.18, ALogP 3.49, HBA 4, HBD 1, PSA 67.75, QED 0.53
Compound (SMILES): Cl.NCCCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: DQXVACRONSJIKO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 416.57, ALogP 5.68, HBA 4, HBD 1, PSA 65.09, QED 0.32
Compound (SMILES): Cl.NCCCCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: ILLRRFYPYFCOHP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 430.59, ALogP 6.07, HBA 4, HBD 1, PSA 65.09, QED 0.28
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(Cl)cccc32)cc1
InChIKey: NMSQRSDUTSVSBQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 337.77, ALogP 3.14, HBA 4, HBD 1, PSA 67.75, QED 0.54
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIKey: KUZXWHQMNCGRQX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 323.74, ALogP 2.83, HBA 4, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc3cc-2c(=O)[nH]1
InChIKey: ZTZYBNUYEAZOPE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.74, ALogP 3.85, HBA 4, HBD 1, PSA 67.75, QED 0.5
Compound (SMILES): O=c1nc2n(-c3ccccc3F)c3c(C(F)(F)F)cccc3cc-2c(=O)[nH]1
InChIKey: GPLTYGCKLHDIOO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 375.28, ALogP 3.34, HBA 4, HBD 1, PSA 67.75, QED 0.41
Compound (SMILES): CN(C)CCN1Cc2cccc3cccc(c23)C1
InChIKey: CPOVIVNRQQBLFR-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 240.35, ALogP 2.72, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CNc1ccc(-c2ccc(C(=O)N[C@H](CO)CC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(CN)cc2)c1
InChIKey: QJONLAMACVEYQL-QFIPXVFZSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.61, ALogP 3.94, HBA 6, HBD 6, PSA 153.78, QED 0.22
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC
InChIKey: NPRJSFWNFTXXQC-QFWQFVLDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 397.64, ALogP 5.66, HBA 3, HBD 3, PSA 69.56, QED 0.18
Compound (SMILES): O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCNCCO)C(=O)N(CCNCCO)C3=O
InChIKey: BGWSGFDTBZXLAU-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 440.46, ALogP -0.8, HBA 8, HBD 4, PSA 139.28, QED 0.28
Compound (SMILES): CNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc2C(=O)O)c(C(=O)Nc2ccc(CN)cc2)c1
InChIKey: HZXXCUHFMZWQSC-VWLOTQADSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 531.61, ALogP 3.43, HBA 6, HBD 6, PSA 176.64, QED 0.22
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: OPEFANHGJWQXDF-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.52, ALogP 3.97, HBA 4, HBD 5, PSA 145.37, QED 0.26
Compound (SMILES): C[N+](C)(C)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC[N+](C)(C)C)C3=O
InChIKey: MUZHPAZFPAJEEP-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.53, ALogP 1.44, HBA 4, HBD 0, PSA 74.76, QED 0.51
Compound (SMILES): C[N+](C)(C)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC[N+](C)(C)C)C3=O
InChIKey: YSMBYNIEQVAJHF-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.58, ALogP 2.22, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): CN1Cc2ccc3c4c(ccc(c24)C1)CN(C)C3
InChIKey: VHNSKBKZGHFGKH-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 238.33, ALogP 2.73, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CN(C)CCN1Cc2ccc3c4c(ccc(c24)C1)CN(CCN(C)C)C3
InChIKey: JQYXRYIEZSTEIE-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.53, ALogP 2.59, HBA 4, HBD 0, PSA 12.96, QED 0.79
Compound (SMILES): CN(C)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCN(C)C)C5=O
InChIKey: SGTIPCSEJAOIMZ-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.6, ALogP 4.05, HBA 6, HBD 0, PSA 81.24, QED 0.19
Compound (SMILES): O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCNCCO)c64)C(=O)N(CCNCCO)C5=O
InChIKey: VVSACPXJBRPMJN-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 564.6, ALogP 2.09, HBA 8, HBD 4, PSA 139.28, QED 0.09
Compound (SMILES): C[N+](C)(C)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC[N+](C)(C)C)C5=O
InChIKey: MZJUSVMYYWXMIX-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 562.67, ALogP 4.34, HBA 4, HBD 0, PSA 74.76, QED 0.13
Compound (SMILES): c1cc2c3ccc4c5c(ccc(c6ccc7c(c1CN(CCN1CCCCC1)C7)c26)c53)CN(CCN1CCCCC1)C4
InChIKey: MJWFHISUVPMXGA-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 556.8, ALogP 7.34, HBA 4, HBD 0, PSA 12.96, QED 0.16
Compound (SMILES): CCN(CC)Cc1c(O)ccc(C=O)c1O
InChIKey: ZWYBOUOVDJXBLZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 223.27, ALogP 1.75, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): O=Cc1ccc(O)c(CN2CCCC2)c1O
InChIKey: TVWNXJRHKHHPHY-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.26, ALogP 1.51, HBA 4, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1
InChIKey: ZERMHSFGKMZZRH-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 459.5, ALogP 3.79, HBA 4, HBD 4, PSA 138.59, QED 0.41
Compound (SMILES): CC(C)CCNC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1
InChIKey: PREAOEAUKRHODQ-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 473.53, ALogP 4.18, HBA 4, HBD 4, PSA 138.59, QED 0.37
Compound (SMILES): CCCCNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)c1
InChIKey: GRRFIESSRPULRS-MHZLTWQESA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 587.68, ALogP 4.24, HBA 6, HBD 6, PSA 193.71, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(NC(C)C)cc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1)C(N)=O
InChIKey: JLRUHNWJISIVJH-SANMLTNESA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 573.65, ALogP 3.85, HBA 6, HBD 6, PSA 193.71, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(NC3CCCCC3)cc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1)C(N)=O
InChIKey: PLWMINFPPXBCDN-LJAQVGFWSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 613.71, ALogP 4.78, HBA 6, HBD 6, PSA 193.71, QED 0.17
Compound (SMILES): CCCC(=O)Nc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIKey: KPJVAJKOYAIKHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 382.47, ALogP 3.77, HBA 7, HBD 2, PSA 93.96, QED 0.62
Compound (SMILES): COc1ccc(CNc2nc(NC(=O)CC(C)C)nc3c2ncn3C(C)C)cc1
InChIKey: NYPQCTPHAZXZHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.5, ALogP 4.01, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): O=Cc1ccc(O)c(CN2CCCCC2)c1O
InChIKey: PLAGHJZNFKBREB-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 235.28, ALogP 1.9, HBA 4, HBD 2, PSA 60.77, QED 0.79
Compound (SMILES): O=Cc1ccc(O)c(CN2CCOCC2)c1O
InChIKey: ZKCRXTHOKDPMQE-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.25, ALogP 0.74, HBA 5, HBD 2, PSA 70, QED 0.76
Compound (SMILES): CN1CCN(Cc2c(O)ccc(C=O)c2O)CC1
InChIKey: PKFWLRMCEFLDDK-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.3, ALogP 0.66, HBA 5, HBD 2, PSA 64.01, QED 0.77
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1
InChIKey: DFDHXQHIXSOGHF-FQEVSTJZSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 503.56, ALogP 3.54, HBA 5, HBD 5, PSA 158.82, QED 0.28
Compound (SMILES): COc1ccc(CNc2nc(NC(=O)C(C)C)nc3c2ncn3C(C)C)cc1
InChIKey: RFQTVGNEJZNMJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.47, ALogP 3.62, HBA 7, HBD 2, PSA 93.96, QED 0.65
Compound (SMILES): COc1ccc(CNc2nc(NC(=O)CC(C)=O)nc3c2ncn3C(C)C)cc1
InChIKey: AIEJEGOJSNWOCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.45, ALogP 2.95, HBA 8, HBD 2, PSA 111.03, QED 0.56
Compound (SMILES): O=Cc1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIKey: IGMXJWGYCYRLJZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.86, ALogP 3.43, HBA 6, HBD 2, PSA 76.9, QED 0.66
Compound (SMILES): CCN(CC)Cc1c(O)ccc(/C=N/NC(N)=S)c1O
InChIKey: OFAVPVPZBNWZMF-VIZOYTHASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 11070 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.4, ALogP 1.11, HBA 5, HBD 4, PSA 94.11, QED 0.36
Compound (SMILES): NC(=S)N/N=C/c1ccc(O)c(CN2CCCC2)c1O
InChIKey: PUIJRYAKOUXFBV-VIZOYTHASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 294.38, ALogP 0.86, HBA 5, HBD 4, PSA 94.11, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1)C(=O)O
InChIKey: HYOJPWPVRGDNHK-QHCPKHFHSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 517.54, ALogP 3.63, HBA 5, HBD 5, PSA 175.89, QED 0.27
Compound (SMILES): COc1ccc(CNc2nc(NC(=O)c3ccc(OC)cc3)nc3c2ncn3C(C)C)cc1
InChIKey: NPPQRNPDLAVKSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.51, ALogP 4.29, HBA 8, HBD 2, PSA 103.19, QED 0.42
Compound (SMILES): CCCC(=O)Nc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: ZYMNQQOSQZQDNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.89, ALogP 4.41, HBA 6, HBD 2, PSA 84.73, QED 0.63
Compound (SMILES): NC(=S)N/N=C/c1ccc(O)c(CN2CCCCC2)c1O
InChIKey: OAKGBESQBGCJJE-LZYBPNLTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.41, ALogP 1.25, HBA 5, HBD 4, PSA 94.11, QED 0.38
Compound (SMILES): NC(=S)N/N=C/c1ccc(O)c(CN2CCOCC2)c1O
InChIKey: AWQJXDCCKARPGG-VIZOYTHASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.38, ALogP 0.1, HBA 6, HBD 4, PSA 103.34, QED 0.36