lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(-c2nc3ccc(N4CCOCC4)[nH]c-3n2)c(O)nc2ccccc12
InChIKey: YUZDAIVFOGPJIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 482.56, ALogP 4.73, HBA 7, HBD 3, PSA 105.49, QED 0.28
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccs1
InChIKey: BDJWYLZYTHRBQR-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.47, ALogP 2.65, HBA 6, HBD 2, PSA 84.01, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3cccc(CCC(=O)O)c3)c2=O)cc1
InChIKey: SGNBDDWCPLULSJ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccccc3CCC(=O)O)c2=O)cc1
InChIKey: WQAYHUCTNDIWGZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(O)nc2sccc12
InChIKey: QFTKAOIMHAWUBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 485.03, ALogP 5.86, HBA 6, HBD 3, PSA 88.42, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCN(c3ccnc4ccccc34)CC2)C1
InChIKey: ACOYYVDPMMDIFE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 614.69, ALogP 3.62, HBA 8, HBD 1, PSA 94.8, QED 0.34
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: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.7, ALogP 3.31, HBA 2, HBD 2, PSA 90.7, QED 0.58
Compound (SMILES): CCCC/N=C(/N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC
InChIKey: XMGKZNIQVHOEDQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 450.35, ALogP 4.23, HBA 3, HBD 2, PSA 76.71, QED 0.36
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@@H](O)[C@H](O)[C@@H](O)C3)cccc12
InChIKey: UIGVLAXZYXMMET-SGRGSNTQSA-N
Target: Beta-xylosidase (SINGLE PROTEIN), Thermoanaerobacterium saccharolyticum
UniProt: P36906
Assay: Inhibition of Thermoanaerobacterium saccharolyticum beta-xylosidase
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 465.62, ALogP 1.14, HBA 7, HBD 4, PSA 113.34, QED 0.39
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2ncn(-c3ccccc3)c2c1
InChIKey: AARDIRCUIOPQQO-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 507.46, ALogP 4.69, HBA 7, HBD 2, PSA 101.83, QED 0.23
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CNCc1ccc(-c2ccccc2)cc1
InChIKey: CVIJUCWPQJLSTC-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 450.37, ALogP 7.45, HBA 3, HBD 2, PSA 41.49, QED 0.31
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CNc1cccc2ccccc12
InChIKey: SOXAOGRPFYTMOC-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.3, ALogP 7.26, HBA 3, HBD 2, PSA 41.49, QED 0.36
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2ncn(Cc3ccc(CCC(=O)O)cc3)n2)cc1
InChIKey: YZGZXEVXJMDQLK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.52, ALogP 4.96, HBA 5, HBD 3, PSA 109.14, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cn(Cc3ccc(CCC(=O)O)cc3)cn2)cc1
InChIKey: KAOZWLKHAHVFCO-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 5.57, HBA 4, HBD 3, PSA 96.25, QED 0.32
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IGFMDPVCMXEVMZ-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.47, ALogP 7.4, HBA 4, HBD 1, PSA 35.94, QED 0.28
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cnn(Cc3ccc(CCC(=O)O)cc3)c2)cc1
InChIKey: PMEAVLJPQNCBGW-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 5.57, HBA 4, HBD 3, PSA 96.25, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CC(=O)O)cc3)c2=O)cc1
InChIKey: YDSHGKWTPATILZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.53, ALogP 5.14, HBA 4, HBD 3, PSA 100.43, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)cc2)nc1
InChIKey: HCLGXDHCVCVCTP-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.41, ALogP 4.62, HBA 6, HBD 0, PSA 77.99, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(C#N)c2)nc1
InChIKey: VZBWIMOYHBMUPN-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.42, ALogP 4.49, HBA 7, HBD 0, PSA 101.78, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)C1
InChIKey: BWPUFYABFXWBBF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 644.59, ALogP 3.61, HBA 8, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1
InChIKey: PVQGBHNBOMNFIF-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.4, ALogP 4.76, HBA 6, HBD 0, PSA 77.99, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(-c3cscn3)c2)nc1
InChIKey: PHTVDSOVUVWKEA-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 450.47, ALogP 4.48, HBA 7, HBD 0, PSA 77.74, QED 0.46
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(c2ccccn2)C(=O)C3)cc(OC)c1OC
InChIKey: OOUTWYFGUXUHIG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 2.86, HBA 8, HBD 1, PSA 98.7, QED 0.68
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(c2ccccn2)CC3)cc(OC)c1OC
InChIKey: DCJLVDPCLZBHMK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.42, ALogP 3.34, HBA 8, HBD 1, PSA 81.63, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)cc2)nc1
InChIKey: FJZDGABVDIUYOM-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.42, ALogP 4.54, HBA 6, HBD 0, PSA 77.99, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)c(Cl)c2)nc1
InChIKey: CHPVZUSZIQOXDQ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.87, ALogP 5.19, HBA 6, HBD 0, PSA 77.99, QED 0.42
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(c2ccccn2)C(=O)CC3)cc(OC)c1OC
InChIKey: SIIJQPQOPLAWSW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 3.25, HBA 8, HBD 1, PSA 98.7, QED 0.66
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)NCc4cc(Cl)ccc43)CC2)C1
InChIKey: MMZSAHKUNZFXRJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 678.05, ALogP 3.84, HBA 7, HBD 2, PSA 111.01, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1
InChIKey: WYSKAEXCXYHGLH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 632.71, ALogP 3.44, HBA 7, HBD 2, PSA 111.01, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCN1CCCCC1
InChIKey: ICGIRTPLODOMEO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 519.46, ALogP 4.3, HBA 3, HBD 2, PSA 79.95, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1C(F)(F)F
InChIKey: MYDUUVNJCVEJIG-WNCULLNHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 579.73, ALogP 6.03, HBA 4, HBD 2, PSA 78.51, QED 0.42
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 2476 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1csc2ccccc12
InChIKey: LXBKFSGRBQGXOK-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 553.79, ALogP 5.92, HBA 5, HBD 2, PSA 78.51, QED 0.38
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 5939 nM (pChEMBL 5.230000019073486)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 8869 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.43, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.46
Compound (SMILES): O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CNC3CC3)ccc21
InChIKey: FFKACDXBYOADOF-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 549.66, ALogP 5.08, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): COc1cc(-c2ccn(Cc3ccc(CCC(=O)O)cc3)n2)ccc1NC(=O)Nc1ccccc1C
InChIKey: DNCZRXJEVONPQW-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 484.56, ALogP 5.58, HBA 5, HBD 3, PSA 105.48, QED 0.29
Compound (SMILES): O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CNC3CCC3)ccc21
InChIKey: VSXMYZZRQPYSFV-RPLLCQBOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 563.69, ALogP 5.47, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CN1CCCCC1
InChIKey: FBTNOVSEGHBPCQ-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.26, ALogP 5.48, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CN1CCN(c2ccccc2)CC1
InChIKey: XACSVNWHXMKAPP-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.35, ALogP 5.81, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): COc1cccc(CCC(=O)Nc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)c1
InChIKey: PVHDBDPHGXZNBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 480.91, ALogP 4.23, HBA 7, HBD 3, PSA 138.26, QED 0.44
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCNCC3)c(=O)oc12.O=C(O)C(F)(F)F
InChIKey: PSKAWEUIYLGAEH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.31, ALogP 3.23, HBA 6, HBD 2, PSA 83.81, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1C[C@@](O)(c1ccccc1)[C@@H]1CNCCO1
InChIKey: YKRZGFVSJMTZLF-LEWJYISDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 341.45, ALogP 2.89, HBA 4, HBD 2, PSA 50.72, QED 0.85
Compound (SMILES): O[C@](Cc1ccccc1SC(F)(F)F)(c1ccccc1)[C@@H]1CNCCO1
InChIKey: GPHQCFPKKILZDC-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 383.44, ALogP 3.72, HBA 4, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CN1CCN(Cc2ccccc2)CC1
InChIKey: PJCKFDSSGBQWHW-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.37, ALogP 5.81, HBA 4, HBD 1, PSA 35.94, QED 0.52
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1
InChIKey: QXONQBDGROHEOE-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.44, ALogP 4.93, HBA 6, HBD 0, PSA 77.99, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(C(N)=O)c2)nc1
InChIKey: RTYBDSFNSYNBEF-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 476.44, ALogP 3.72, HBA 7, HBD 1, PSA 121.08, QED 0.47
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cc(Br)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)oc2c1
InChIKey: KUNNCARPSRPUPW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 572.46, ALogP 4.8, HBA 7, HBD 1, PSA 101.32, QED 0.44
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cc(Br)ccc3N3CCNCC3)cc(=O)oc2c1.O=C(O)C(F)(F)F
InChIKey: WDXDOZMJLAUTCN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.34, ALogP 3.15, HBA 6, HBD 2, PSA 83.81, QED 0.56
Compound (SMILES): O[C@](Cc1ccccc1-c1ccccc1)(c1ccccc1)[C@@H]1CNCCO1
InChIKey: WGCRPMFFZVDRHS-BJKOFHAPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 359.47, ALogP 3.77, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)NN=C2c2nccs2)[nH]1
InChIKey: NAUNRTVGEXKWLX-TWGQIWQCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 272.33, ALogP 2.01, HBA 4, HBD 2, PSA 70.14, QED 0.82
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)NN=C2c2cnccn2)[nH]1
InChIKey: WXZPKXSFZQCWPY-POHAHGRESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 267.29, ALogP 1.34, HBA 4, HBD 2, PSA 83.03, QED 0.81
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2-c1ccccc1
InChIKey: QJGLOGPUPPPHLN-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 507.46, ALogP 4.69, HBA 7, HBD 2, PSA 101.83, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)NCc4ccccc43)CC2)C1
InChIKey: AFUFPTUEAKAICH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 643.61, ALogP 3.19, HBA 7, HBD 2, PSA 111.01, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)C1
InChIKey: CPKFDNOZJRILFT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 633.69, ALogP 3.87, HBA 8, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cncs3)cc2)nc1
InChIKey: PRRPLFRTAPIUJF-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.47, ALogP 4.48, HBA 7, HBD 0, PSA 77.74, QED 0.46
Compound (SMILES): Cc1ccc2c(c1C)CN(CCCCN(C)C)CC2c1ccccc1
InChIKey: ZIQVUHSXFIVRAX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 336.52, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NUVYVVIGVXNLNF-IHRRRGAJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE in bovine kidney
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.49, ALogP -0.08, HBA 6, HBD 4, PSA 138.75, QED 0.47
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12
InChIKey: KQZASKFASAMWJU-JTHBVZDNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.77, ALogP 4.71, HBA 7, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): CC(=O)N1Cc2c(ccc(C)c2C)C(c2ccccc2)C1
InChIKey: NUQQEUNSKKLHAW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 279.38, ALogP 3.8, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1ccc2c(c1C)CN(C(=O)c1ccccc1)CC2c1ccccc1
InChIKey: YCMUPXOCXDCLCL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 341.45, ALogP 5.09, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: KTXQMKGEDUMKSB-AHKZPQOWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 548.75, ALogP 5.25, HBA 5, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): Nc1ccccc1Oc1ccc(Cl)cc1O
InChIKey: HJXYQHRZHJFAGC-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 235.67, ALogP 3.42, HBA 3, HBD 2, PSA 55.48, QED 0.78
Compound (SMILES): NCc1ccccc1Oc1ccc(Cl)cc1O
InChIKey: VRVDTRNXHRUQAL-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 249.7, ALogP 3.3, HBA 3, HBD 2, PSA 55.48, QED 0.88
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 1605 nM (pChEMBL 5.789999961853027)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 6086 nM (pChEMBL 5.21999979019165)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey: FSQBVVLOKYRQEJ-LBNVMWSVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 548.75, ALogP 5.25, HBA 5, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)NN=C2c2ccccc2)[nH]1
InChIKey: CIROZPPSOPUKQK-LCYFTJDESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 265.32, ALogP 2.55, HBA 2, HBD 2, PSA 57.25, QED 0.81
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CNCc1ccc(Cl)cc1
InChIKey: USJYGWZHZURWCD-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 408.71, ALogP 6.43, HBA 3, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2ncn(C)c2c1
InChIKey: AWOWNLLJMYZBNK-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 445.39, ALogP 3.24, HBA 7, HBD 2, PSA 101.83, QED 0.36
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2C
InChIKey: QWZRNGBQOKSSMJ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.39, ALogP 3.24, HBA 7, HBD 2, PSA 101.83, QED 0.36
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)NN=C2c2ccoc2)[nH]1
InChIKey: SZIBQKOIBNEWNF-WDZFZDKYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 255.28, ALogP 2.14, HBA 3, HBD 2, PSA 70.39, QED 0.81
Compound (SMILES): N[C@H](COc1cncc(-c2ccc(F)cc2)c1)Cc1c[nH]c2ccccc12
InChIKey: VUDAXHCEPITOSW-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 361.42, ALogP 4.32, HBA 3, HBD 2, PSA 63.93, QED 0.54
Compound (SMILES): COc1cc(Nc2ncc3ccc(=O)n(-c4ccccn4)c3n2)cc(OC)c1OC
InChIKey: ZASOBYDRAPUIHK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 2.95, HBA 9, HBD 1, PSA 100.39, QED 0.52
Compound (SMILES): Nc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1
InChIKey: OACNMGJHMSINIK-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 358.45, ALogP 3.76, HBA 4, HBD 3, PSA 89.95, QED 0.46
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnccn2)c2cc(Cl)ccc21
InChIKey: WKPBIDFACODBMC-MLPAPPSSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.77, ALogP 2.54, HBA 5, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)NN=C1c1cnccn1)cn2C
InChIKey: BZFKNLSNFUPQQH-AUWJEWJLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.35, ALogP 1.89, HBA 6, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): N[C@H](COc1cncc(C(=O)Nc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: MUSFVJUDKNXXKM-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.44, ALogP 3.16, HBA 5, HBD 3, PSA 105.92, QED 0.45
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.43, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.46
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnccn2)c2c(F)cccc21
InChIKey: LUJLYHZANVLNIU-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 321.31, ALogP 2.02, HBA 5, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnccn2)c2c(Cl)cccc21
InChIKey: JYBFSCWKBNIHOJ-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.77, ALogP 2.54, HBA 5, HBD 1, PSA 72.17, QED 0.73
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 417.48, ALogP 4.91, HBA 3, HBD 2, PSA 64.92, QED 0.6
Compound (SMILES): Cc1c(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc(C#N)c(=O)n1C
InChIKey: KZGGPZPXZOQAOP-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 413.48, ALogP 3.06, HBA 6, HBD 2, PSA 109.72, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2cccnc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: UAILGDHTHVVBAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.82, ALogP 3.3, HBA 7, HBD 3, PSA 141.92, QED 0.57
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: URQYPXQXSVUVRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 333.74, ALogP 2.66, HBA 6, HBD 2, PSA 109.16, QED 0.89
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIKey: WPWYNNQYWNWPOH-FREGXXQWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 569.81, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): COc1cc(NC(=O)c2ccncc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: CLYHRDQPHHVLOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.82, ALogP 3.3, HBA 7, HBD 3, PSA 141.92, QED 0.57
Compound (SMILES): COc1cc(C=O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: YTIZDTKSGSSUMG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
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): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QONWRVHIXNMRAN-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 532.15, ALogP 5.36, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): COc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: MJMWZFLAXXUPEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.87, ALogP 3.64, HBA 6, HBD 2, PSA 103.17, QED 0.79
Compound (SMILES): CN(C)CCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: WFWBOWZJVCQQNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.91, ALogP 3.19, HBA 7, HBD 2, PSA 106.41, QED 0.7
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1OCc1cc(Br)ccc1OC
InChIKey: CCJUWIYINCXFCD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 537.47, ALogP 4.73, HBA 5, HBD 2, PSA 89.18, QED 0.3
Compound (SMILES): C[C@@H](OC1CCC2NC1(c1ccccc1)CC2c1nnn(C)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZKOGSLKSILTRTB-QEAPWSMKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 525.5, ALogP 5.53, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1
InChIKey: OVDJNRAVYZDMNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 466.89, ALogP 3.84, HBA 7, HBD 3, PSA 138.26, QED 0.48
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: KJDDHQNRRBWFII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.95, ALogP 3.24, HBA 8, HBD 3, PSA 163.17, QED 0.43
Compound (SMILES): C[C@@H](OC1CCC2NC1(c1ccccc1)CC2c1nnnn1C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BWAMRYBZFXESAA-QEAPWSMKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.5, ALogP 5.53, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): COc1cc(NC(=O)CCCOc2ccccc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: DPZYHAFOLDMSGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 480.91, ALogP 4.45, HBA 7, HBD 3, PSA 138.26, QED 0.38
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cc(Br)ccc3N3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1
InChIKey: WJDUMPCDCRWBCS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 618.53, ALogP 4.32, HBA 8, HBD 1, PSA 109.16, QED 0.31
Compound (SMILES): COc1ccc(C)c(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
InChIKey: GFYSMCVIJGKQFK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.38, ALogP 3.88, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): Cn1nnc(C2(F)CC3(c4ccccc4)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIKey: UZFWWSXEIJUCEB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 529.46, ALogP 5.05, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccccc1CNCc1ccccc1
InChIKey: MIWWQJOCPPHLJR-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.82, ALogP 5.13, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2NC(=O)c2cc(=O)c3ccccc3o2)CC1
InChIKey: XMMPFXOFBISRAW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 528.4, ALogP 4.86, HBA 6, HBD 1, PSA 92.09, QED 0.52
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 activity by FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 548.44, ALogP 5.14, HBA 6, HBD 1, PSA 75.02, QED 0.34
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccccc1CNCc1ccc(Cl)cc1
InChIKey: XOEGMJVXNFIRAC-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 374.27, ALogP 5.78, HBA 3, HBD 2, PSA 41.49, QED 0.57
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccccc1CNCCc1ccccc1
InChIKey: ACSSQQYLSAYFIF-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.85, ALogP 5.17, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CNc1ccc2ccccc2c1
InChIKey: KEWAMYXPBBFLQV-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 410.3, ALogP 7.26, HBA 3, HBD 2, PSA 41.49, QED 0.36
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccs4)c3n2)cc(OC)c1OC
InChIKey: HTUUQGMPORZYTM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 4.25, HBA 8, HBD 1, PSA 70.43, QED 0.54
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4nccs4)c3n2)cc(OC)c1OC
InChIKey: RVVJFIMJUNHUTB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.43, ALogP 3.65, HBA 9, HBD 1, PSA 83.32, QED 0.54
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: 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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.41, ALogP 1.1, HBA 6, HBD 1, PSA 84.12, QED 0.56
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CNCc1ccc2c(c1)CCO2
InChIKey: HRRMGINFYKKNFQ-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.3, ALogP 5.72, HBA 4, HBD 2, PSA 50.72, QED 0.54
Compound (SMILES): COc1cc(Cl)ccc1Oc1ccccc1CNCc1ccc(Cl)cc1
InChIKey: ICSFEZACJNAJMX-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.29, ALogP 6.08, HBA 3, HBD 1, PSA 30.49, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cnccc4F)c3n2)cc(OC)c1OC
InChIKey: JZSWCWDKCYTRBX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.39, ALogP 3.72, HBA 8, HBD 1, PSA 83.32, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cnccc4Cl)c3n2)cc(OC)c1OC
InChIKey: VIWLBRASFIPLFN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.85, ALogP 4.24, HBA 8, HBD 1, PSA 83.32, QED 0.51
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC
InChIKey: YENZSPIOXMNEFF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.4, ALogP 3.58, HBA 8, HBD 1, PSA 83.32, QED 0.55
Compound (SMILES): N[C@H](COc1cncc(NC(=O)c2ccncc2)c1)Cc1ccccc1
InChIKey: HURRTSIWDQEKPC-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 31950 nM (pChEMBL 4.5)
Descriptors: MW 348.41, ALogP 2.68, HBA 5, HBD 2, PSA 90.13, QED 0.69
Compound (SMILES): COc1cccc(-c2c[nH]c3c(N/N=C/c4ccncc4)ncnc23)c1
InChIKey: YMOZGQKWFWKZJV-YSURURNPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.38, ALogP 3.47, HBA 6, HBD 2, PSA 88.08, QED 0.43
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccnc4)c3n2)cc(OC)c1OC
InChIKey: KCSORQVHOHMLSF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.4, ALogP 3.58, HBA 8, HBD 1, PSA 83.32, QED 0.55
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccncc4)c3n2)cc(OC)c1OC
InChIKey: UNRMNJMAXXXCPZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.4, ALogP 3.58, HBA 8, HBD 1, PSA 83.32, QED 0.55
Compound (SMILES): COc1cccc(-n2cnc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: VARGUUBRJVQGHK-AUEPDCJTSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 345.37, ALogP 2.67, HBA 8, HBD 1, PSA 90.11, QED 0.44
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(c2ccccn2)C(O)CC3)cc(OC)c1OC
InChIKey: XPOCZDMBFFIEAX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.45, ALogP 3.04, HBA 9, HBD 2, PSA 101.86, QED 0.64
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(c2ccccn2)CCC3)cc(OC)c1OC
InChIKey: VJBNZXSYAZLKKN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.45, ALogP 3.73, HBA 8, HBD 1, PSA 81.63, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1
InChIKey: SEGBNHRBOUFPMU-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 368.44, ALogP 4.05, HBA 4, HBD 2, PSA 87.72, QED 0.54
Compound (SMILES): COC(=O)N1Cc2c(ccc(C)c2C)C(c2ccccc2)C1
InChIKey: PEXJZWKMZUIUFY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 295.38, ALogP 4.02, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCOC(=O)N1Cc2c(ccc(C)c2C)C(c2ccccc2)C1
InChIKey: PCFSYCHAIKWSDT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 309.41, ALogP 4.41, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1ccc2c(c1C)CN(C(N)=O)CC2c1ccccc1
InChIKey: PAHJLODFLYOINM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 280.37, ALogP 3.33, HBA 1, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCC(O)CO)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: NCIJTHOGEVAOAY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 502.58, ALogP 3.47, HBA 8, HBD 2, PSA 84.46, QED 0.46
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(CC(=O)O)cc(-c3cc4[nH]c(N)ccc-4n3)c2O)c1
InChIKey: HPPPNQGLSKLZMJ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 437.48, ALogP 3.17, HBA 6, HBD 4, PSA 146.37, QED 0.37