lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(O)c4)c3O)cc2n1
InChIKey: JCGSRQUEPXWCMM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.38, ALogP 3.52, HBA 5, HBD 5, PSA 132.46, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: GQKDPMDGVXIPSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.79, ALogP 3.5, HBA 7, HBD 3, PSA 142.17, QED 0.58
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: WLYZPHDYCBQTAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.86, ALogP 3.97, HBA 7, HBD 3, PSA 129.03, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)N(C)C)CC2c1cccc(O)c1
InChIKey: JTDVZPOLRBKDIL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.4, ALogP 3.03, HBA 3, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): CN(C)C(=O)N1Cc2c(F)cccc2C(c2cccc(O)c2)C1
InChIKey: OCIBJWHLBBHGGH-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 314.36, ALogP 3.16, HBA 2, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CN(C)C(=O)N1Cc2c(Cl)cccc2C(c2cccc(O)c2)C1
InChIKey: YBWJTCYDMKKHRF-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 330.82, ALogP 3.67, HBA 2, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21
InChIKey: UHNVWCCKBJDIGZ-MRXNPFEDSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from MCT1 in human Jurkat cell membranes
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 480.59, ALogP 2.7, HBA 7, HBD 2, PSA 100.33, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIKey: IDMGNMKRKSUVSK-WNCULLNHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 527.73, ALogP 4.71, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CCN(CC)CCCC(C)/N=C(\NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)NC(C)C
InChIKey: GOXFSBYYVFRCOC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 577.58, ALogP 5.98, HBA 4, HBD 2, PSA 65.96, QED 0.23
Compound (SMILES): CN(C)C(=O)N1Cc2c(Br)cccc2C(c2cccc(O)c2)C1
InChIKey: IMPWUTKVTMDXIN-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 375.27, ALogP 3.78, HBA 2, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): Cc1cccc2c1CN(C(=O)N(C)C)CC2c1cccc(O)c1
InChIKey: UXIRDUZKIXVTRL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 310.4, ALogP 3.33, HBA 2, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): Cc1nc(Cl)c(Cl)n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NEQSVLABUJREKW-GFCCVEGCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 514.44, ALogP 2.48, HBA 9, HBD 1, PSA 102.36, QED 0.56
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: BFWDXOBUPPVYOP-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 565.7, ALogP 5.72, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CCN(CC)CCCC(C)/N=C(\NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC)Nc1ccccc1
InChIKey: MKCSUDXYLKEVKI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 611.6, ALogP 7.09, HBA 4, HBD 2, PSA 65.96, QED 0.16
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(O)nc2ccncc12
InChIKey: QXCNZYXAYYZRIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.39, ALogP 2.3, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5cccnc5c4N)nc3c2)CC1
InChIKey: KCJHQDVGQZJZAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SC(C)C)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: GVGNJFXUYAUJRY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 470.58, ALogP 5.53, HBA 6, HBD 0, PSA 44, QED 0.45
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(Cl)c1
InChIKey: KQKJCANUMAILPB-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 532.15, ALogP 5.36, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/NC)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC
InChIKey: OGFKSCGIJWDKGF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 549.53, ALogP 5.2, HBA 4, HBD 2, PSA 65.96, QED 0.28
Compound (SMILES): C[C@@H](OC1CCC2NC1(c1ccccc1)CC2(F)c1nnn(C)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VNEJEACQXCJUFD-QOLIVUAPSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 543.49, ALogP 5.61, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): Nc1c(-c2nc3ccc[nH]c-3n2)c(O)nc2ccccc12
InChIKey: HZJFSGCBXSPJTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.29, ALogP 2.41, HBA 5, HBD 3, PSA 100.71, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(C(=O)O)cc3)c2=O)cc1
InChIKey: BEOABKWPNCTOHA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 453.5, ALogP 5.21, HBA 4, HBD 3, PSA 100.43, QED 0.37
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: GUAPZNRGDUSXHS-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.59, ALogP 5.67, HBA 6, HBD 0, PSA 44, QED 0.45
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1c(F)cccc1F
InChIKey: WRKFVHFGUFHTOF-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 557.47, ALogP 5.03, HBA 7, HBD 2, PSA 101.83, QED 0.2
Compound (SMILES): C[C@H](OC1CCC2CCC1(c1ccccc1)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AMMYHLCZPFCXBC-MNUNUEIXSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.43, ALogP 6.61, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1
InChIKey: JORVRJNILJXMMG-OLNQLETPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1-dependent accumulation of calcein-AM expressed in MDCK2 cells
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 703.84, ALogP 3.87, HBA 12, HBD 2, PSA 154.98, QED 0.25
Compound (SMILES): CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C(C)(C)C
InChIKey: YCBGRLLUXMFKAM-QGZVFWFLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.52, ALogP 3.31, HBA 5, HBD 2, PSA 99.07, QED 0.8
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccc(F)cc1
InChIKey: DWALNXLYECCVGN-LJQANCHMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 443.5, ALogP 3.61, HBA 5, HBD 2, PSA 99.07, QED 0.76
Compound (SMILES): Cc1ccc(Br)cc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: ISGWLGARRZAQJJ-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 380.25, ALogP 4.63, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Cc1cc(I)ccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: CFZUELBQEUDBNA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.25, ALogP 4.47, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cccc12
InChIKey: ZGRFZJIZQMHGFV-CBJLPSGESA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P27034
Assay: Inhibition of Agrobacterium sp. beta-glucosidase
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 495.64, ALogP 0.5, HBA 8, HBD 5, PSA 133.57, QED 0.28
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1CCC1CC1
InChIKey: AAXZBUMGNKPFPI-QGZVFWFLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 403.5, ALogP 3.07, HBA 5, HBD 2, PSA 99.07, QED 0.8
Compound (SMILES): CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C1CCCCC1
InChIKey: NIGUVNQCVHTENB-IBGZPJMESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.59, ALogP 4.24, HBA 5, HBD 2, PSA 99.07, QED 0.72
Compound (SMILES): c1ccc(-n2ccc3cnc(Nc4cccc5c4CCCC5)nc32)nc1
InChIKey: DDHPCGBORXFZEH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.42, ALogP 4.44, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): c1ccc(-n2ccc3cnc(Nc4ccc5c(c4)OCO5)nc32)nc1
InChIKey: CFMISVIWAIFUAD-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 331.34, ALogP 3.29, HBA 7, HBD 1, PSA 74.09, QED 0.62
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1
InChIKey: VFNWTXUFNNOQHD-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 436.56, ALogP 4.82, HBA 6, HBD 3, PSA 88.42, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)CN(C(=O)N(C)C)CC2c1cccc(O)c1
InChIKey: GCISEGBZADPWLU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.4, ALogP 3.33, HBA 2, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(O)nc2cnccc12
InChIKey: DDSTUHINLNZIIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 277.29, ALogP 2.46, HBA 5, HBD 3, PSA 100.71, QED 0.5
Compound (SMILES): Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(O)c1
InChIKey: HPVCRUIDFODATB-LJQANCHMSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 324.42, ALogP 3.64, HBA 2, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: XIDFWMRZYZJKKT-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 424.52, ALogP 4.95, HBA 5, HBD 3, PSA 79.19, QED 0.42
Compound (SMILES): C[C@@H](CNc1cccc(S(C)(=O)=O)c1)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: AIWUIXXWTABHNR-SBUREZEXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 533.09, ALogP 5.25, HBA 7, HBD 3, PSA 113.33, QED 0.33
Compound (SMILES): COc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: ZSDRRWCBCAMCMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.71, ALogP 2.56, HBA 7, HBD 2, PSA 143.07, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc2nsnc2c1
InChIKey: BXZPSERJJMAPSV-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Inhibition of Plasmodium falciparum TrxR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 181.18, ALogP 1.6, HBA 5, HBD 0, PSA 68.92, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2nsnc2c1
InChIKey: BYLOIWCTRDPRTP-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Inhibition of Plasmodium falciparum TrxR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 226.17, ALogP 1.51, HBA 7, HBD 0, PSA 112.06, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2nccnc2c1
InChIKey: YLKFDRWBZAALPN-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Inhibition of Plasmodium falciparum TrxR
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 175.15, ALogP 1.54, HBA 4, HBD 0, PSA 68.92, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cc2nccnc2cc1[N+](=O)[O-]
InChIKey: MRCFKNAXRGITFV-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Inhibition of Plasmodium falciparum TrxR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 220.14, ALogP 1.45, HBA 6, HBD 0, PSA 112.06, QED 0.56
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(O)nc2cnccc12
InChIKey: UYTRUCYRZKTLND-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.39, ALogP 2.3, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5cnccc5c4N)nc3c2)CC1
InChIKey: CSGDFNSJHVTVHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: XJZIQBQVGOEGFT-SBUREZEXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.03, ALogP 5.94, HBA 5, HBD 2, PSA 70.4, QED 0.4
Compound (SMILES): C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: OTPYWGXRZMJVQO-UUOWRZLLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 527.08, ALogP 6.72, HBA 5, HBD 2, PSA 70.4, QED 0.34
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCN1CCN(C)CC1
InChIKey: QGGPYEJZCHFGAW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 534.47, ALogP 3.06, HBA 4, HBD 2, PSA 83.19, QED 0.29
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCNC1CCCCC1
InChIKey: JTYZAUCARLGBAA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 533.49, ALogP 4.74, HBA 3, HBD 3, PSA 88.74, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: QZADIXWDDVQVKM-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Inhibition of Plasmodium falciparum TrxR
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 236.1, ALogP 2.52, HBA 4, HBD 0, PSA 86.28, QED 0.58
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2ncn(Cc3cc(F)ccc3F)c2c1
InChIKey: UOXXRDKGTOGVNA-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 557.47, ALogP 5.03, HBA 7, HBD 2, PSA 101.83, QED 0.2
Compound (SMILES): NC(=O)Nc1cccc(-c2cc(CC(=O)O)cc(-c3cc4[nH]c(N)ccc-4n3)c2O)c1
InChIKey: KBQZYXYVUKVJJV-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.43, ALogP 3.25, HBA 5, HBD 6, PSA 167.35, QED 0.29
Compound (SMILES): Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2n1
InChIKey: XFBXDMPFSILBFK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 507.55, ALogP 5.13, HBA 5, HBD 6, PSA 153.36, QED 0.18
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC
InChIKey: BJZBZNFDKNOOIY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 535.5, ALogP 4.94, HBA 4, HBD 2, PSA 79.95, QED 0.3
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc(F)ccc1F
InChIKey: HEZXZGJJNMPIJM-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 557.47, ALogP 5.03, HBA 7, HBD 2, PSA 101.83, QED 0.2
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2ncn(Cc3cc([N+](=O)[O-])ccc3F)c2c1
InChIKey: DPOGHMDTOBNNGF-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 584.47, ALogP 4.79, HBA 9, HBD 2, PSA 144.97, QED 0.1
Compound (SMILES): Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3O)cc2n1
InChIKey: YCTVFDXRCVUNIW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 508.54, ALogP 4.53, HBA 6, HBD 6, PSA 166.25, QED 0.19
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: CREFAHYHJKYDJA-WIOPSUGQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 537.65, ALogP 4.89, HBA 4, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1Cl
InChIKey: SBWGCQIBSAGBRU-WNCULLNHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.18, ALogP 5.66, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc21
InChIKey: SJZYZYMKFRJDEE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.64, ALogP 4.64, HBA 7, HBD 1, PSA 64.23, QED 0.3
Compound (SMILES): N[C@H](COc1cncc(-c2ccc(C(=O)O)cc2)c1)Cc1c[nH]c2ccccc12
InChIKey: UDWUSWWNNBXJCA-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 = 31280 nM (pChEMBL 4.5)
Descriptors: MW 387.44, ALogP 3.88, HBA 4, HBD 3, PSA 101.23, QED 0.45
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2[nH]cnc2c1
InChIKey: DPIHQSPDLAUFSG-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 431.36, ALogP 3.23, HBA 6, HBD 3, PSA 112.69, QED 0.33
Compound (SMILES): Fc1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: QVWJCCBSJOKKFZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.32, ALogP 3.7, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: NZCREMNPFKLVGX-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from MCT1 in human Jurkat cell membranes
Measurement: Ki = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 486.58, ALogP 4.5, HBA 7, HBD 1, PSA 64.23, QED 0.38
Compound (SMILES): CCSc1c(Cc2ccccc2C(F)(F)F)sc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: MIAXOMOVNFGVNO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.56, ALogP 5.14, HBA 6, HBD 0, PSA 44, QED 0.48
Compound (SMILES): NC(=O)c1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1
InChIKey: ZQGCVZAWSFLXOG-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 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.46, ALogP 3.28, HBA 4, HBD 3, PSA 107.02, QED 0.45
Compound (SMILES): C[C@@H](CNc1ccc(S(C)(=O)=O)cc1)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIKey: ZLQFJLTZZDELFZ-SBUREZEXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 533.09, ALogP 5.25, HBA 7, HBD 3, PSA 113.33, QED 0.33
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnccn2)c2c(Br)cccc21
InChIKey: VFACNRBXTRCDIR-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.22, ALogP 2.65, HBA 5, HBD 1, PSA 72.17, QED 0.69
Compound (SMILES): COc1cccc2c1c(/C=C1\C(=O)NN=C1c1cnccn1)cn2C
InChIKey: CXZGMVAVHUMHCA-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 333.35, ALogP 1.89, HBA 6, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)Cc1ccccc1
InChIKey: OQOPWZDNMNDNCM-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.47, ALogP 2.73, HBA 5, HBD 2, PSA 84.01, QED 0.5
Compound (SMILES): Cc1ccc(I)cc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: GCGNWFDGTUKVBI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.25, ALogP 4.47, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): Cc1ccc(CO)cc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: UCNARXPTJLAFBK-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 331.38, ALogP 3.36, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: WISBCZMGDULQTO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 479.52, ALogP 3.87, HBA 6, HBD 0, PSA 64.31, QED 0.56
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: TVCYDCHGXOKBEG-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from MCT1 in human Jurkat cell membranes
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 493.55, ALogP 4.26, HBA 6, HBD 0, PSA 64.31, QED 0.53
Compound (SMILES): Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1
InChIKey: BVBGZXXLVHYBKI-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.38, ALogP 3.72, HBA 6, HBD 4, PSA 155.37, QED 0.29
Compound (SMILES): Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4ccccc4)c3O)cc2n1
InChIKey: LRAPBBCHAVKQTM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.39, ALogP 3.81, HBA 4, HBD 4, PSA 112.23, QED 0.44
Compound (SMILES): COc1cc(NC(=O)Cc2cccnc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: BBCFNGPWAWWJOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.85, ALogP 3.23, HBA 7, HBD 3, PSA 141.92, QED 0.54
Compound (SMILES): c1ccc(-n2ccc3cnc(Nc4ccc5cc[nH]c5c4)nc32)nc1
InChIKey: IDLVVJDPKYNPEN-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 326.36, ALogP 4.04, HBA 5, HBD 2, PSA 71.42, QED 0.52
Compound (SMILES): Cc1ccc2c(c1C)CN(S(C)(=O)=O)CC2c1ccccc1
InChIKey: GQVAAGPDZYINJD-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 315.44, ALogP 3.21, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CCCCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: IBZDYOYWDNLTHN-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.65, ALogP 6.45, HBA 6, HBD 0, PSA 44, QED 0.38
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(S[C@@H]3CCC[C@H]3O)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: BKEAPPXZYYDRLK-IAGOWNOFSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 512.62, ALogP 5.03, HBA 7, HBD 1, PSA 64.23, QED 0.5
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(F)ccc4O)c3O)nc2c1
InChIKey: RDHQRMMLPKXJTH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor7a in Sprague-Dawley rats
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 362.36, ALogP 3.73, HBA 4, HBD 5, PSA 119.01, QED 0.28
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2ncn(Cc3ccccc3)c2c1
InChIKey: QWVVKVFMDBTSNX-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 521.49, ALogP 4.75, HBA 7, HBD 2, PSA 101.83, QED 0.22
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCCc3ccc4c(c3)OCO4)o2)c1
InChIKey: HFVSTLBPVWQSID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.44, ALogP 5.8, HBA 7, HBD 1, PSA 82.3, QED 0.37
Compound (SMILES): Fc1ccc(CCc2ncccc2-c2nnc(Nc3cccc(C(F)(F)F)c3)o2)cc1F
InChIKey: FPGOIPSDOHTGRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.38, ALogP 5.96, HBA 5, HBD 1, PSA 63.84, QED 0.37
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: DPXDDCHGEHPRRW-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 507.58, ALogP 4.65, HBA 6, HBD 0, PSA 64.31, QED 0.51
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N(C)C)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: SMWYZKVDOWWISU-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 467.51, ALogP 3.73, HBA 6, HBD 0, PSA 64.31, QED 0.57
Compound (SMILES): CN(C)CCOCCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: WUAPIHAHBOEWOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.97, ALogP 3.2, HBA 8, HBD 2, PSA 115.64, QED 0.51
Compound (SMILES): CN(C)CCOCCN(C)CCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: JCENELKIRQPCKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 531.06, ALogP 3.13, HBA 9, HBD 2, PSA 118.88, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cc4ccccc4nc3CCc3ccncc3)o2)cc1
InChIKey: SEUSNLQOSNVICG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 6.51, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: BJGRIFQHDVCHMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.84, ALogP 5.22, HBA 7, HBD 1, PSA 85.96, QED 0.37
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC(C)(O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: UVIGRBNLWYPDGL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 509.55, ALogP 3.23, HBA 7, HBD 1, PSA 84.54, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1C(F)(F)F
InChIKey: TXKJCQVOEAMXER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 425.41, ALogP 5.38, HBA 6, HBD 1, PSA 76.73, QED 0.45
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2ncn(Cc3c(Cl)cccc3Cl)c2c1
InChIKey: FHVXFCIEMXSRJD-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 590.38, ALogP 6.05, HBA 7, HBD 2, PSA 101.83, QED 0.16
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc([N+](=O)[O-])ccc1F
InChIKey: WSCOXSNJXMBLQJ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 584.47, ALogP 4.79, HBA 9, HBD 2, PSA 144.97, QED 0.1
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccc2ncn(Cc3ccccc3)c2c1
InChIKey: AXJAOLAQPZNWMW-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.59, ALogP 3.98, HBA 7, HBD 2, PSA 101.83, QED 0.27
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: DAEICTYVNLISOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): Cc1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: SLLGSTXRWOLVGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 357.42, ALogP 4.36, HBA 6, HBD 1, PSA 76.73, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ncccc34)sc21
InChIKey: CKDWXXGKUKOVBA-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 481.58, ALogP 2.09, HBA 8, HBD 2, PSA 113.22, QED 0.45
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1c(Cl)cccc1Cl
InChIKey: GVTLGCWKXNCALF-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.38, ALogP 6.05, HBA 7, HBD 2, PSA 101.83, QED 0.16
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2ncn(Cc3c(F)cccc3F)c2c1
InChIKey: PUAJXXAGCRBPIT-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 557.47, ALogP 5.03, HBA 7, HBD 2, PSA 101.83, QED 0.2
Compound (SMILES): COc1cc(CN(C)CCN(C)C)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: TWDYAKXHJAHZGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 383.46, ALogP 1.99, HBA 7, HBD 2, PSA 106.41, QED 0.72
Compound (SMILES): COc1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: TUTUPBQGHHAXFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.42, ALogP 4.06, HBA 7, HBD 1, PSA 85.96, QED 0.52
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Cl)c2ncn(Cc3c(F)cccc3F)c2c1
InChIKey: SVIKHJGSUOTANK-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 513.02, ALogP 4.92, HBA 7, HBD 2, PSA 101.83, QED 0.22
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Cl)c2c(c1)ncn2Cc1c(F)cccc1F
InChIKey: HSWLNDVLTBAZKG-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 513.02, ALogP 4.92, HBA 7, HBD 2, PSA 101.83, QED 0.22
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1ccccc1Cl
InChIKey: KZHZOQHFZWDJBS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 461.03, ALogP 4.82, HBA 3, HBD 2, PSA 70.72, QED 0.37
Compound (SMILES): CC(C)(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: ITWDGOLFVXYKNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 256.3, ALogP 3.84, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1Cc1ccccc1
InChIKey: ZWSXVQQMDSSWGP-SFHVURJKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 3567 nM (pChEMBL 5.449999809265137)
Descriptors: MW 439.54, ALogP 3.51, HBA 5, HBD 2, PSA 99.07, QED 0.72
Compound (SMILES): Oc1ccccc1-c1cccc(-c2nc3ccccc3[nH]2)c1O
InChIKey: YCNASJFKKSXHOG-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor7a in Sprague-Dawley rats
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
InChIKey: XXGLWBARAGWFCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(S[C@@H]3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: FPZKMOBZAQYAOC-HZPDHXFCSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 512.62, ALogP 5.03, HBA 7, HBD 1, PSA 64.23, QED 0.5
Compound (SMILES): O=C1COc2ccccc2N1C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCNC3)CC1
InChIKey: NGIKJKVCHFIMFL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 539.6, ALogP 4.49, HBA 6, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIKey: SKERAAMRWSRRMF-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 679.04, ALogP 3.53, HBA 8, HBD 1, PSA 108.21, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3ccncc3CCCc3ccc4c(c3)OCO4)o2)c1
InChIKey: ZYQKQBUXHBAHNF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.44, ALogP 5.8, HBA 7, HBD 1, PSA 82.3, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccc4[nH]ncc4c3)o2)c1
InChIKey: XOXQAJUYKVJJCP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 450.42, ALogP 5.56, HBA 6, HBD 2, PSA 92.52, QED 0.35
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(S[C@@H]3CC[C@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: FPZKMOBZAQYAOC-JKSUJKDBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 512.62, ALogP 5.03, HBA 7, HBD 1, PSA 64.23, QED 0.5
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(S[C@@H]3C[C@@H](O)[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: RPPJSBWXZDEAFY-XGBSXSJOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by FB assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 528.62, ALogP 4, HBA 8, HBD 2, PSA 84.46, QED 0.51
Compound (SMILES): O=C1COc2ccccc2N1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCNC3)CC1
InChIKey: MZGWUWFJBFMLKV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 555.6, ALogP 3.47, HBA 7, HBD 2, PSA 82.86, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: AQQPFFXUJNSVOS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 628.59, ALogP 3.91, HBA 7, HBD 0, PSA 87.98, QED 0.39
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)c(OCc3cccnc3)cc2N2CCCC2)cn1
InChIKey: HTBDVDNDLDNEJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 449.9, ALogP 4.22, HBA 7, HBD 2, PSA 116.06, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccc4ccccc4n3)o2)c1
InChIKey: BMOJWUUEVJDMPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 6.23, HBA 6, HBD 1, PSA 76.73, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: ZYWSQVXTWKKPQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21
InChIKey: JOFQERPJMGKMMX-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)c(OCC3CCCO3)cc2N2CCCC2)cn1
InChIKey: DCUBFNNTNICFLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.91, ALogP 3.8, HBA 7, HBD 2, PSA 112.4, QED 0.7
Compound (SMILES): CN1CCN(c2cc(OC3CCOC3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1
InChIKey: WGZPKNGTPHFTLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 457.92, ALogP 2.57, HBA 8, HBD 2, PSA 115.64, QED 0.7
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: YAABETSOYMTOSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.84, ALogP 5.22, HBA 7, HBD 1, PSA 85.96, QED 0.37
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIKey: BOANLQPPFKZUBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 427.39, ALogP 4.95, HBA 7, HBD 1, PSA 85.96, QED 0.45
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cccc4ncccc34)sc21
InChIKey: FHYIMZUERWPLHA-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2[C@H](C)c1ccccc1
InChIKey: DQNOTYWXDWEBPE-GFCCVEGCSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 535.51, ALogP 5.31, HBA 7, HBD 2, PSA 101.83, QED 0.2