lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCC1CC1
InChIKey: YXZOJDHXBJKMSX-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.73, ALogP 3.3, HBA 4, HBD 4, PSA 116.4, QED 0.27
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: DDKULVADLPTYQQ-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 623.17, ALogP 4.49, HBA 4, HBD 4, PSA 116.4, QED 0.21
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: CSNWOMFOHRLZGI-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 619.21, ALogP 4.74, HBA 4, HBD 4, PSA 116.4, QED 0.2
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: LRHRVMBOLBGEJZ-PXLJZGITSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 697.28, ALogP 6, HBA 5, HBD 4, PSA 125.63, QED 0.11
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: XLRDMTPQCLCZCW-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 658.2, ALogP 4.48, HBA 5, HBD 5, PSA 149.26, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: CWDABQCUCNGFNM-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 596.13, ALogP 3.72, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: HALFUHGLELUWHY-CVDCTZTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.08, ALogP 3.13, HBA 4, HBD 4, PSA 116.4, QED 0.34
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)NCc1ccccc1Cl
InChIKey: KPRRNVVHNZTZFT-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 606.17, ALogP 3.75, HBA 5, HBD 4, PSA 129.29, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCc1ccccc1Cl
InChIKey: LJQBIIJYQRCLSH-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 645.16, ALogP 3.48, HBA 6, HBD 5, PSA 162.15, QED 0.11
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccncc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: KNMXOBLXBVMAIQ-GOTSBHOMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 583.09, ALogP 2.73, HBA 7, HBD 4, PSA 155.32, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: XRASFZQHAQLDPI-GOTSBHOMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 583.09, ALogP 2.73, HBA 7, HBD 4, PSA 155.32, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: GWJBHUPUYXBCEZ-ZEQRLZLVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 616.55, ALogP 3.98, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccccc2Cl)no1
InChIKey: WRWOBEULXQVZEU-YJBOKZPZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506, ALogP 2.11, HBA 6, HBD 4, PSA 142.43, QED 0.39
Compound (SMILES): CCCNC(=O)C[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(C)cc1
InChIKey: BUXVJGJOAHUMIP-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 547.66, ALogP 2.74, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)C)NC(=O)c2cc(C)on2)cc1
InChIKey: ZDGROTDFQDCDRT-UIOOFZCWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 561.68, ALogP 2.99, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DPGQQXHQAVXKQK-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 648.76, ALogP 4.5, HBA 7, HBD 4, PSA 159.08, QED 0.11
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1
InChIKey: OHMJOYZRJHYMAE-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 586.69, ALogP 3.75, HBA 8, HBD 3, PSA 152.25, QED 0.23
Compound (SMILES): COc1ccccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ZLEPBLGJEZUDSL-LZJQFABFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.88, ALogP 3.37, HBA 5, HBD 3, PSA 105.92, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: CBACGPDHOCCUML-GIYDNNGJSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478, ALogP 3.12, HBA 6, HBD 3, PSA 103.17, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ILSYFQQNAQIMBK-BBNYVJOESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.98, ALogP 3.21, HBA 7, HBD 3, PSA 118.39, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: MZGDIKYASHMRSG-UGCQDJOBSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 508.03, ALogP 3.13, HBA 7, HBD 3, PSA 112.4, QED 0.44
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ADYZVNMLQOHYDE-BAYWULLTSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 578.12, ALogP 3.68, HBA 8, HBD 3, PSA 121.63, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ORFGUEWOGJKLFU-XOSANVASSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 591.16, ALogP 3.59, HBA 8, HBD 3, PSA 115.64, QED 0.36
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: QXOZRBMOILEYGU-QMKUDKLTSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 509.01, ALogP 3.21, HBA 7, HBD 3, PSA 118.39, QED 0.42
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: CAIAMTHZGVFCNA-XKPGHWPRSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 522.05, ALogP 3.12, HBA 7, HBD 3, PSA 112.4, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)c(Br)cnc4[nH]3)cc2)CC1
InChIKey: OBSVCNYPGYVQFW-GIYDNNGJSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 522.45, ALogP 3.23, HBA 6, HBD 3, PSA 103.17, QED 0.45
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1
InChIKey: GIBLOLMSHZAKDQ-FQEVSTJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSH-R1a in human U2OS cells after 2 hrs by FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 472.59, ALogP 4.08, HBA 8, HBD 0, PSA 78.07, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1
InChIKey: LZWUNZRMANFRAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001157a RORA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.34, ALogP 3.86, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIKey: LTFVNEZXOPUABB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]T0901317 from GST-tagged ROR gamma ligand binding domain (unknown origin) after 20 hrs by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 460.42, ALogP 4.33, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ccccc23)cc1
InChIKey: YRLYJWZLPGDXGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Activity at human His(GST)-tagged ROR gamma LBD expressed in Escherichia coli BL21 (DE3) cells assessed as receptor-biotinylated SRC1 peptide interaction by TR-FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.24, ALogP 5.4, HBA 4, HBD 1, PSA 72.19, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C(N)=O)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: UUJFOWYCMYYRSD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of human GST-tagged full length MKPX assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 663.75, ALogP 5.69, HBA 6, HBD 3, PSA 158.31, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C#N)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: CAGOYZWVHFQPBS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of human GST-tagged full length MKPX assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.74, ALogP 6.46, HBA 6, HBD 2, PSA 139.01, QED 0.18
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: GLRLKJSXKDKVCK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 546.65, ALogP 6.73, HBA 5, HBD 1, PSA 67.23, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(Cl)cc4)cc3)CC2)c1
InChIKey: ADQFOTNYOVDLON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 563.1, ALogP 7.25, HBA 5, HBD 1, PSA 67.23, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1O
InChIKey: MHCLZKGUUFRJCO-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.89, ALogP 6.5, HBA 8, HBD 5, PSA 140.23, QED 0.08
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)cc3)CC2)ccc1O
InChIKey: VVZDAMSHHUSQQC-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 682.88, ALogP 6.2, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cccc(O)c3)CC2)ccc1O
InChIKey: XRUGWYOIFVUFLD-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 682.88, ALogP 6.2, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3O)CC2)ccc1O
InChIKey: HJDXDXHHUVMBAQ-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 682.88, ALogP 6.2, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(F)cc(F)c3O)CC2)ccc1O
InChIKey: SKTXVMKLBITPKW-UMSFTDKQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 718.86, ALogP 6.48, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(O)cc(F)c3)CC2)ccc1O
InChIKey: YDYGDSDQUGVCTL-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.87, ALogP 6.34, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(F)c3)CC2)ccc1O
InChIKey: UKIZSSAMRMJVHP-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.87, ALogP 6.34, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(F)c(O)cc3F)CC2)ccc1O
InChIKey: PBXXNFYJZUROSJ-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 718.86, ALogP 6.48, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: NLEWMFKEAMXROY-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 717.33, ALogP 6.86, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): Cc1ccc(-c2ccc(O)c(Cl)c2)c(NC(=O)OC2CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)c1
InChIKey: QUPPZULLRXQLGP-BHVANESWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 731.36, ALogP 7.16, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): Cc1cc(C)c(NC(=O)OC2CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)c(-c2ccc(O)c(Cl)c2)c1
InChIKey: XKANEACQXQNDQP-BHVANESWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 745.38, ALogP 7.47, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccc(F)cc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: ICCARDNTCOUOPW-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 735.32, ALogP 7, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3cc(F)ccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: OEMARKIPGSUZKA-DHUJRADRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 735.32, ALogP 7, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: NKHXRZSJUJKIDV-UMSFTDKQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 703.3, ALogP 6.47, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: QKMFQEAWWXOBAM-BHVANESWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 731.36, ALogP 7.25, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: LVPZMNAGJCNTKS-QNGWXLTQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 745.38, ALogP 7.64, HBA 9, HBD 6, PSA 160.46, QED 0.05
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CC[C@@H](OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)C2)ccc1O
InChIKey: MSAQGVKTRRVSDT-YJNPBZNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 703.3, ALogP 6.47, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2C[C@H]3C[C@@]3(COC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)C2)ccc1O
InChIKey: GHEXUPCRJJWFHU-FNNIOBQYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 729.34, ALogP 6.71, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2C[C@@H]3[C@@H](COC(=O)Nc4ccccc4-c4ccc(O)c(Cl)c4)[C@@H]3C2)ccc1O
InChIKey: NYJDYILKQVAKDD-XQICOKAMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 729.34, ALogP 6.57, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2C3CCC2CC(OC(=O)Nc2ccccc2-c2ccc(O)c(Cl)c2)C3)ccc1O
InChIKey: YUFFZHVXHZKZLX-SCAWEBRLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 743.37, ALogP 7.39, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCc2ccc(OCCCN3CCC(OC(=O)Nc4ccccc4-c4ccc(O)c(Cl)c4)CC3)cc2)ccc1O
InChIKey: OLQVXOXGEMTERL-QNGWXLTQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 753.32, ALogP 6.14, HBA 10, HBD 6, PSA 169.69, QED 0.06
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(-c3ccncc3)c2n1
InChIKey: BVQWSDBFAOWWDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 4.3, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3O)c(-c3ccncc3)c2n1
InChIKey: QWRCFZGHYPOUIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3ccncc3)c2n1
InChIKey: KUNHPEDBMGOUSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(O)cc3)c(-c3ccncc3)c2n1
InChIKey: WQYGHAWATPQKSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(F)c3)c(-c3ccncc3)c2n1
InChIKey: ZTSPJVCFRZCLND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.34, ALogP 4.44, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(-c3ccc4cc(O)ccc4c3)c(-c3ccncc3)c2n1
InChIKey: BQDBCRXWZHBZIF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 5.16, HBA 4, HBD 2, PSA 71.03, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(-c3cc(O)cc(O)c3)c(-c3ccncc3)c2n1
InChIKey: DAFIALGILPWCBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.71, HBA 5, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3cccnc3)c2n1
InChIKey: ODAXVAVWSCMUAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3ccccn3)c2n1
InChIKey: VRYNNJRVZLATOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccccc3F)c2)CC1
InChIKey: VPYOLAUMEZMPRQ-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccccc3F)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: VLQAUEKAYKACOP-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(F)c3)c2)CC1
InChIKey: QKFPHEOMPPRNOV-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3cccc(F)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WIAPVBUUYPRJFG-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CC1
InChIKey: UZAPSPCUEVCDFJ-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CEPPTJTVNUYLJU-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: BXXLERYKAMCOQH-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: ZLCINVZAICQINL-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(Cl)c3Cl)c2)CC1
InChIKey: PBWYFIKBBSEVNZ-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3cccc(Cl)c3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: UXPIHWCOQPNKRS-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)CC1
InChIKey: FRUYLCHPFRGXFX-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GJPPSRQGPWOXMV-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCCC(=O)NC)CC3)c2)c(Cl)c1
InChIKey: RGGVMMIMZJLILS-HKBQPEDESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 668.26, ALogP 4.73, HBA 6, HBD 4, PSA 154.68, QED 0.14
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(Cl)c1
InChIKey: NRLHRRLCQPZVFI-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 612.2, ALogP 4.17, HBA 6, HBD 4, PSA 151.6, QED 0.18
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: XEYMSPYAMSNLLU-PMERELPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 649.81, ALogP 3.7, HBA 7, HBD 4, PSA 163.91, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(OC)c1
InChIKey: YLFDUDAILBTVGN-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 593.75, ALogP 3.13, HBA 7, HBD 4, PSA 160.83, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(N)=O)CC2)c1
InChIKey: NQKMPCIOUAQJIR-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 586.72, ALogP 0.44, HBA 7, HBD 7, PSA 226.59, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(N)=O)CC2)c1
InChIKey: OKCWKUMPXRLIBU-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 558.67, ALogP -0.19, HBA 7, HBD 7, PSA 226.59, QED 0.15
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: VEYZPZWWGJRHSB-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 600.75, ALogP 0.71, HBA 7, HBD 7, PSA 212.6, QED 0.13
Compound (SMILES): CNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: WTLRKSGLZPGDIB-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 572.69, ALogP 0.07, HBA 7, HBD 7, PSA 212.6, QED 0.15
Compound (SMILES): CCNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: MKQBXZZBVTZVKV-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 614.77, ALogP 1.1, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): CCNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: HXJSCKUUXFBBMG-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 15310 nM (pChEMBL 4.820000171661377)
Descriptors: MW 586.72, ALogP 0.46, HBA 7, HBD 7, PSA 212.6, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)Nc3ccccc3)CC2)c1
InChIKey: PVMRDTCHTOMBCH-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 662.82, ALogP 2.6, HBA 7, HBD 7, PSA 212.6, QED 0.1
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)c1
InChIKey: BKEJUCCPDCRMPC-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 634.76, ALogP 1.96, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)NC3CCCCC3)CC2)c1
InChIKey: ZJAIGKFWWFYSIY-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 668.86, ALogP 2.41, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
InChIKey: VXUNFTCHIUPRIL-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 640.81, ALogP 1.77, HBA 7, HBD 7, PSA 212.6, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)NCc3ccccc3)CC2)c1
InChIKey: MSPLGPWDOPYNDZ-PMERELPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 676.84, ALogP 2.28, HBA 7, HBD 7, PSA 212.6, QED 0.09
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)NCc3ccccc3)CC2)c1
InChIKey: ZMUOBGJRMXXDMR-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 648.79, ALogP 1.64, HBA 7, HBD 7, PSA 212.6, QED 0.11
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: HJGBKSHYCKEJGU-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 650.8, ALogP 3.1, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: VBGVWKFAVGGQCH-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 659.64, ALogP 4.39, HBA 5, HBD 5, PSA 157.48, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC4CCCCC4)CC3)c2)c(OC)c1
InChIKey: CGFVMUUUSDIEAE-YTTGMZPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 690.87, ALogP 4.17, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
InChIKey: VXMYQVUXZGHVKU-HKBQPEDESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 699.7, ALogP 5.46, HBA 5, HBD 5, PSA 157.48, QED 0.14
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: FJEJHJINOKKDCW-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.51, ALogP 2.88, HBA 9, HBD 1, PSA 128.66, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)CN(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ZYNJBNKLMWIGBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 15.11 nM (pChEMBL 7.820000171661377)
Descriptors: MW 556.63, ALogP 2.86, HBA 9, HBD 2, PSA 123.24, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C3CCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: FKLLOBGCMPASPJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 582.66, ALogP 3.39, HBA 9, HBD 2, PSA 123.24, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C3CCCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: FNHOMRUJSBDFQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 596.69, ALogP 3.78, HBA 9, HBD 2, PSA 123.24, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(C)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: KWCSAJCODOPDPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 41.59 nM (pChEMBL 7.380000114440918)
Descriptors: MW 570.65, ALogP 3.24, HBA 9, HBD 2, PSA 123.24, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(C(C)C)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HXABAPFOIPDXTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 56.49 nM (pChEMBL 7.25)
Descriptors: MW 598.71, ALogP 3.88, HBA 9, HBD 2, PSA 123.24, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(C(C)CC)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: KPSAQFTWIFWIHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 13.25 nM (pChEMBL 7.880000114440918)
Descriptors: MW 612.74, ALogP 4.27, HBA 9, HBD 2, PSA 123.24, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(c3ccccc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: BMYOQJPJJPXZBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 173.73 nM (pChEMBL 6.760000228881836)
Descriptors: MW 632.73, ALogP 4.6, HBA 9, HBD 2, PSA 123.24, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)CN(c3ccccc3)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ULXMPRHXSCCKLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 30.74 nM (pChEMBL 7.510000228881836)
Descriptors: MW 618.7, ALogP 4.43, HBA 9, HBD 2, PSA 123.24, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccccc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: WFYWZAOVBXVYRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 8.33 nM (pChEMBL 8.079999923706055)
Descriptors: MW 646.75, ALogP 4.47, HBA 9, HBD 2, PSA 123.24, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccc(OC)cc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: BFCDQACTJVOXQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 50.02 nM (pChEMBL 7.300000190734863)
Descriptors: MW 676.78, ALogP 4.48, HBA 10, HBD 2, PSA 132.47, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccc(Cl)cc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: PRYOMGLDNWMVAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 62.19 nM (pChEMBL 7.210000038146973)
Descriptors: MW 681.2, ALogP 5.12, HBA 9, HBD 2, PSA 123.24, QED 0.23
Compound (SMILES): COc1ccc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)cc1
InChIKey: MUSGQAWBFRVLPG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 350.44, ALogP 4.83, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1ccco1
InChIKey: PUHVOLNAUUHQEW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.41, ALogP 5.32, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=c1[nH]c2cc(S(=O)(=O)Nc3cccc(-c4csc(-c5ccccc5)n4)c3)ccc2o1
InChIKey: ZSYZSHILFBBEMY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 449.51, ALogP 4.71, HBA 6, HBD 2, PSA 105.06, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cccc(=O)[nH]1
InChIKey: DHLWJPIVRDOTFQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 373.44, ALogP 4.42, HBA 4, HBD 2, PSA 74.85, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(C(=O)Nc3ccc[nH]c3=O)cs2)cc1
InChIKey: XPZJNOSNXAVOTG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 327.37, ALogP 2.76, HBA 5, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): O=S(=O)(Cc1ccco1)Cc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: IKLNVIPFUUZEEH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.51, ALogP 5.19, HBA 5, HBD 0, PSA 60.17, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)cc1
InChIKey: HETJZTQPCCIZDW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 346.44, ALogP 4.87, HBA 6, HBD 0, PSA 62.46, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(-c3cnc(N)nc3)cs2)cc1
InChIKey: LVXUYTDWLSTRMV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 284.34, ALogP 2.86, HBA 6, HBD 1, PSA 73.92, QED 0.8