lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cc(C)on5)cccc4c3)c2cc1OC
InChIKey: ZDWOBQHLTMTKEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.47, ALogP 5.75, HBA 7, HBD 1, PSA 95.71, QED 0.35
Compound (SMILES): CCC(C)Oc1nc(N)nc2[nH]cnc12
InChIKey: NSRQMGVNAQLUID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 207.24, ALogP 1.11, HBA 5, HBD 2, PSA 89.71, QED 0.79
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(N)cc23)C1(C)C
InChIKey: XCWLLVVZCVZVHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 354.49, ALogP 4.52, HBA 4, HBD 1, PSA 57.25, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(Cl)cc23)C1(C)C
InChIKey: IJADFXIQDFOUAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.92, ALogP 5.59, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(Br)cc23)C1(C)C
InChIKey: ZMEPEBXUHCNCIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 418.38, ALogP 5.7, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(F)cc23)C1(C)C
InChIKey: RSALASLNYRMGOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 357.47, ALogP 5.07, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): COc1cc(/C=C2/S/C(=N/c3nccs3)NC2=O)ccc1O
InChIKey: XBGLQWFAIIJBCT-YRNVUSSQSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX
Measurement: IC50 = 99500 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 2.75, HBA 7, HBD 2, PSA 83.81, QED 0.84
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2nc(C(C)(C)C)cs2)cc1)C(C)(C)C
InChIKey: BSBZSNDFZJCBER-JTBVJWEJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 770.01, ALogP 6.24, HBA 9, HBD 5, PSA 153.12, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2cn3ccsc3n2)cc1)C(C)(C)C
InChIKey: HRPWSVHEQTVQBL-XTCMURJCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 752.94, ALogP 5.2, HBA 10, HBD 5, PSA 157.53, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4[nH]nnc4c32)cc1
InChIKey: AQAPFJBZSZVEGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.36, ALogP 0.37, HBA 7, HBD 4, PSA 155.22, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCc4cccnc4)cc32)cc1
InChIKey: AHTGWLFMAATFNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 450.48, ALogP 1.43, HBA 7, HBD 4, PSA 155.64, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCc4ccncc4)cc32)cc1
InChIKey: TTYSGEABGJKUIS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 450.48, ALogP 1.43, HBA 7, HBD 4, PSA 155.64, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(/C=C/c4ccc(O)cc4)c32)cc1
InChIKey: QWDDDJCUNVNKDY-QPJJXVBHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.48, ALogP 2.98, HBA 6, HBD 4, PSA 133.88, QED 0.36
Compound (SMILES): CC(C)C1CCC(N2CCC(C(=O)NCc3ccccc3)(c3ccccc3)CC2)CC1
InChIKey: TZINXQGFSMEYPR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.63, ALogP 5.55, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CNC(=O)C1(c2ccccc2)CCN(C2CCC(C(C)C)CC2)CC1
InChIKey: MBUHOVJAFHBTTO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.53, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCO)CCO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: NOQHTKIAYNHEKU-DROVPKGLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 535.59, ALogP 0.54, HBA 11, HBD 4, PSA 163.06, QED 0.25
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1
InChIKey: YAVIYNBTNRCQNL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.53, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCC(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: BRYZLAMDURDEJP-MNORPUJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 547.6, ALogP 2.05, HBA 10, HBD 3, PSA 159.9, QED 0.3
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CC(=O)OC(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: PGPKURMRXHXCLQ-XXMWCZBZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 575.66, ALogP 2.53, HBA 11, HBD 2, PSA 148.9, QED 0.27
Compound (SMILES): C=C(C)[C@H]1CC=C(COc2nc(N)nc3[nH]cnc23)CC1
InChIKey: SPADJAXDGBDSFV-NSHDSACASA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 285.35, ALogP 2.62, HBA 5, HBD 2, PSA 89.71, QED 0.84
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - ERK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccon5)cccc4c3)c2cc1OC
InChIKey: COUVYKNBQZOXLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 441.44, ALogP 5.44, HBA 7, HBD 1, PSA 95.71, QED 0.37
Compound (SMILES): Nc1nc(OCC2=CCCCC2)c2nc[nH]c2n1
InChIKey: PYEAHVHUBKALOZ-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.29, ALogP 1.81, HBA 5, HBD 2, PSA 89.71, QED 0.8
Compound (SMILES): CCCCCCCOc1nc(N)nc2[nH]cnc12
InChIKey: LHMKLJDQVMCLIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.32, ALogP 2.28, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CCCCOc1nc(N)nc2[nH]cnc12
InChIKey: SPHOZXNZJHRHSL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 18349.9 nM (pChEMBL 4.739999771118164)
Descriptors: MW 207.24, ALogP 1.11, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(F)c(F)c(F)c(F)c23)C1(C)C
InChIKey: QZLZVRDMGYFIQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 411.44, ALogP 5.49, HBA 3, HBD 0, PSA 31.23, QED 0.29
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: NQTMRZNYLIGQCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 339.48, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.74
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2nccs2)cc1)C(C)(C)C
InChIKey: RZWGKFIMNTZLEC-ZASKCLANSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 713.9, ALogP 4.94, HBA 9, HBD 5, PSA 153.12, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2csc(C)n2)cc1)C(C)(C)C
InChIKey: IJRMTQJEYMILJY-UKVDXBKXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 727.93, ALogP 5.25, HBA 9, HBD 5, PSA 153.12, QED 0.11
Compound (SMILES): CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: MCDBKPBDTVBVTL-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.5, ALogP 0.59, HBA 7, HBD 2, PSA 124.84, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCCn4ccnc4)cc32)cc1
InChIKey: ADGOSWMTFHSWDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 467.51, ALogP 1.12, HBA 8, HBD 4, PSA 160.57, QED 0.29
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: DKXHWVOIGOXEOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.42, ALogP 0.8, HBA 6, HBD 3, PSA 133.96, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(C(=O)NCCc4c[nH]cn4)cc32)cc1
InChIKey: CQSUILWVYSOEJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.48, ALogP 0.8, HBA 7, HBD 5, PSA 171.43, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(OCCc4ccncc4)c32)cc1
InChIKey: VCOWHBUZIGPHJQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.48, ALogP 2.12, HBA 7, HBD 3, PSA 135.77, QED 0.48
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1
InChIKey: CQBACSJGNXXJCS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.5, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)NCc2ccccc23)CC1
InChIKey: NKQWPIBQHVKIOM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.54, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)C2CCN(C)C2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: VMVBIIWTAIKIMP-IOLZJUMPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 544.65, ALogP 1.89, HBA 10, HBD 2, PSA 125.84, QED 0.39
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2ccccc23)CC1
InChIKey: LQPUWGBXGMGDOV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 340.51, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN2CCN(c3ccc(OC)cc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YEYVXHYGKVILFJ-FONYHGRDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 693.84, ALogP 3.41, HBA 12, HBD 2, PSA 138.31, QED 0.27
Compound (SMILES): Nc1nc(OCC2=CCCC2)c2nc[nH]c2n1
InChIKey: BSCBVJDZICZHJY-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 231.26, ALogP 1.42, HBA 5, HBD 2, PSA 89.71, QED 0.78
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)OCCN3C(=O)Nc2ccc(C)cc2)ccn1
InChIKey: ZVVSVJWTXJEMLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 418.45, ALogP 3.97, HBA 5, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): CC(=O)COc1nc(N)nc2[nH]cnc12
InChIKey: ULKWQUUOAFOEII-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells.
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 207.19, ALogP -0.1, HBA 6, HBD 2, PSA 106.78, QED 0.73
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5nccs5)cccc4c3)c2cc1OC
InChIKey: DSVAITHOERESIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 457.51, ALogP 5.91, HBA 7, HBD 1, PSA 82.57, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccncc5)cccc4c3)c2cc1OC
InChIKey: PHUIVAKJVUJLDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.48, ALogP 5.84, HBA 6, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc4c(cc23)OCO4)C1(C)C
InChIKey: XRCNHDKTUWVWGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 383.49, ALogP 4.66, HBA 5, HBD 0, PSA 49.69, QED 0.72
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-n2ccnc2)cc1)C(C)(C)C
InChIKey: CSQBHBALKVCTCS-DCXWOTQGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 696.85, ALogP 4, HBA 9, HBD 5, PSA 158.05, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2noc(C)n2)cc1)C(C)(C)C
InChIKey: GBVGUAVWXFDEDM-ZASKCLANSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 712.85, ALogP 4.18, HBA 10, HBD 5, PSA 179.15, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: JQIFSYRTTKZQMY-UNHORJANSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to HIV1 protease
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 801.05, ALogP 4.41, HBA 8, HBD 6, PSA 189.12, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: GOFBMDJZIXCQGV-UNHORJANSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to HIV1 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 807.09, ALogP 5.14, HBA 8, HBD 6, PSA 189.12, QED 0.11
Compound (SMILES): NC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: VSUTYZGOLFXQDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 359.37, ALogP 0.2, HBA 6, HBD 4, PSA 156.74, QED 0.57
Compound (SMILES): CC(C)CC(=O)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: VNLUDQKOXAUGAO-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.47, ALogP 2.97, HBA 5, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(Oc4ccccc4)c32)cc1
InChIKey: WOUDREXVBSUATL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 408.44, ALogP 2.89, HBA 6, HBD 3, PSA 122.88, QED 0.56
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cccc(F)c23)CC1
InChIKey: ULJCQGLYNWZIBP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.65, ALogP 6.31, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIKey: ZIIJXESCDVHNCX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 462.65, ALogP 6.31, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCCN(C)C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: MJGFRIGAWUDYJU-IHIZDZNISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 617.78, ALogP 2.46, HBA 11, HBD 2, PSA 129.08, QED 0.25
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN2CCN(C)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: AARBAVYWWQCGFS-BXQOSRMJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.74, ALogP 1.82, HBA 11, HBD 2, PSA 129.08, QED 0.31
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN2CCOCC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: REEDYMUWVHJJRM-XYOXHLLKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 588.7, ALogP 1.91, HBA 11, HBD 2, PSA 135.07, QED 0.32
Compound (SMILES): CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2ccccc23)CC1
InChIKey: VNICAVLHEOTYOU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 444.66, ALogP 6.17, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)OCCN3C(=O)Nc2ccc(Cl)cc2)ccn1
InChIKey: YCNZMGUAVHXPOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.87, ALogP 4.32, HBA 5, HBD 2, PSA 92.79, QED 0.63
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cccnc5)cccc4c3)c2cc1OC
InChIKey: BVGNPHZIUYGPRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.48, ALogP 5.84, HBA 6, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)N2CCOc3cc(Oc4ncnc5[nH]ccc45)ccc32)cc1
InChIKey: DLDOXZCZZRNZNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 401.43, ALogP 4.49, HBA 5, HBD 2, PSA 92.37, QED 0.53
Compound (SMILES): NC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCC2
InChIKey: KHBZGSPGIADNNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 321.36, ALogP 0.42, HBA 5, HBD 2, PSA 109.57, QED 0.78
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)Nc3ccccc3)c2C(N)=O)CO1
InChIKey: IDYHRMITSUOUJS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.42, ALogP 3.34, HBA 4, HBD 3, PSA 93.45, QED 0.8
Compound (SMILES): CCCCn1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: WFEZMDMNDVDXDW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by Panvera FRET-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.38, ALogP 2.14, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)c(O)cc23)C1(C)C
InChIKey: BVHUBSXFEBLDQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 371.48, ALogP 4.34, HBA 5, HBD 2, PSA 71.69, QED 0.62
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(C#N)cc2)C1=O
InChIKey: HMFRNLRWFDIHSV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 242.28, ALogP 2.24, HBA 3, HBD 0, PSA 61.17, QED 0.6
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: OLTNZRPORZSULJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Kd = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 251.71, ALogP 3.02, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(N2CCOCC2)cc1)C(C)(C)C
InChIKey: XTIZOUHZQKPGLV-UKVDXBKXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 715.89, ALogP 3.66, HBA 9, HBD 5, PSA 152.7, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(CN2CCOCC2)cc1)C(C)(C)C
InChIKey: RQBJZGGSABJKHX-IBHRRMRLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 729.92, ALogP 3.65, HBA 9, HBD 5, PSA 152.7, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-UNHORJANSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to HIV1 protease
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4[nH]nc(Cl)c4c32)cc1
InChIKey: BLLCSZQROQEYPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 390.81, ALogP 1.63, HBA 6, HBD 4, PSA 142.33, QED 0.5
Compound (SMILES): CC(C)COC(=O)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: FOTACNUKABBYFV-YVLHZVERSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.47, ALogP 2.55, HBA 6, HBD 3, PSA 127.59, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: FUPOZFLWFNCROX-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.39, ALogP 1.53, HBA 6, HBD 3, PSA 127.59, QED 0.55
Compound (SMILES): CC(C)Oc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: TZDZZJYFKROBLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 374.42, ALogP 1.89, HBA 6, HBD 3, PSA 122.88, QED 0.69
Compound (SMILES): CCN(CC)CCN(C)/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: XLQIJCZSMNRDNB-CFSRXDOHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 560.69, ALogP 2.53, HBA 10, HBD 2, PSA 125.84, QED 0.32
Compound (SMILES): CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12)CCN(CC)CC
InChIKey: NFAZGJGXBSQDSG-XYOXHLLKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 574.72, ALogP 2.92, HBA 10, HBD 2, PSA 125.84, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCOc2cc(Oc3ncnc4[nH]ccc34)ccc21
InChIKey: WKYGYDSSKPUCLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 421.84, ALogP 4.83, HBA 5, HBD 2, PSA 92.37, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1C(N)=O
InChIKey: PKFMTQRFZPFQOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.93, ALogP 5.22, HBA 6, HBD 2, PSA 116.01, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(C)cc3)c2cc1C(N)=O
InChIKey: CEIYRBYXRSULDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 484.51, ALogP 4.87, HBA 6, HBD 2, PSA 116.01, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)c2cc1OC
InChIKey: VRCIHFWWWZMRPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.94, ALogP 8.12, HBA 5, HBD 1, PSA 69.68, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccccn5)cccc4c3)c2cc1OC
InChIKey: AFNDEYWFNPXTKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.48, ALogP 5.84, HBA 6, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cc(Cl)cc(Cl)c5)cccc4c3)c2cc1OC
InChIKey: BKAAQZGABWDEOR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 519.38, ALogP 7.76, HBA 5, HBD 1, PSA 69.68, QED 0.25
Compound (SMILES): COc1cc2c(cc1O)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: YGUUURKMKPALCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 385.5, ALogP 4.65, HBA 5, HBD 1, PSA 60.69, QED 0.76
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(C)cc2)C1=O
InChIKey: NQHDJMJWXWBORE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Kd = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 231.29, ALogP 2.67, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCC1(CC)C(=O)N(c2ccccc2)C1=O
InChIKey: KDXSTYUPRNLDGW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 217.27, ALogP 2.37, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): c1ccc2cc3c(NCCCn4ccnc4)nnc(NCCCn4ccnc4)c3cc2c1
InChIKey: SBZCZZOREPDZOU-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of human Cu-Zn superoxide dismutase assessed as inhibition of NADPH reduction
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 426.53, ALogP 4.18, HBA 8, HBD 2, PSA 85.48, QED 0.26
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2cncnc2)cc1)C(C)(C)C
InChIKey: WSQYIKAOMZBLDI-UKVDXBKXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 708.86, ALogP 4.28, HBA 9, HBD 5, PSA 166.01, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C
InChIKey: SBRUQWZYERBBCH-IBHRRMRLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 707.87, ALogP 4.88, HBA 8, HBD 5, PSA 153.12, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4[nH]ncc4c32)cc1
InChIKey: NUZXCSHGBWCGDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.37, ALogP 0.98, HBA 6, HBD 4, PSA 142.33, QED 0.52
Compound (SMILES): Cc1c([N+](=O)[O-])ccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BSGDITXDAFMGGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 375.37, ALogP 1.32, HBA 7, HBD 3, PSA 156.79, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)cc1
InChIKey: HGAFXPHIIHJZEB-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.36, ALogP 1.44, HBA 5, HBD 4, PSA 138.59, QED 0.61
Compound (SMILES): CCOc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: PHBYLJJSRMJTRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 360.4, ALogP 1.5, HBA 6, HBD 3, PSA 122.88, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(S(=O)(=O)O)cc32)cc1
InChIKey: HEPUDXNQFWKBLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.41, ALogP 0.35, HBA 7, HBD 4, PSA 168.02, QED 0.43
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIKey: KSUWDLKOGPDHMR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.63, ALogP 5.92, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CC(C)=Cc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: ZBJSSXLSSOZYFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.43, ALogP 2.53, HBA 5, HBD 3, PSA 113.65, QED 0.72
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2ccccc23)CC1
InChIKey: KUSRIKGAPXLENN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 430.64, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cccc(F)c23)CC1
InChIKey: VPZYSEKOPYTWBE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.63, ALogP 5.92, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CN1Cc2cc(F)ccc2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: OTWGEMGSASXTCR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 386.56, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12)CCCN(C)C
InChIKey: HHHBMPPLMLWBCJ-CFSRXDOHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.69, ALogP 2.53, HBA 10, HBD 2, PSA 125.84, QED 0.32
Compound (SMILES): CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12)CCN(C)C
InChIKey: KPOSRIIDGPWYJV-DATHZOKXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 546.66, ALogP 2.14, HBA 10, HBD 2, PSA 125.84, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(F)cc5)cccc4c3)c2cc1OC
InChIKey: ZNCWTNYRBDMTLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.48, ALogP 6.59, HBA 5, HBD 1, PSA 69.68, QED 0.3
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIKey: JCCIEQKRVYXDHE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 318.49, ALogP 3.89, HBA 4, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): C=C(C)COc1nc(N)nc2[nH]cnc12
InChIKey: SKVCEFNZQMPWEN-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.22, ALogP 0.89, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): C=C(CC)COc1nc(N)nc2[nH]cnc12
InChIKey: WAAPCTQGFXRWIC-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.25, ALogP 1.28, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): CC(C)C1(COc2nc(N)nc3[nH]cnc23)OCCO1
InChIKey: GMUWLCGLHSIIIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A3
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 279.3, ALogP 0.71, HBA 7, HBD 2, PSA 108.17, QED 0.85
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5Cl)cccc4c3)c2cc1OC
InChIKey: ZKKCJZSOXOTFGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.38, ALogP 7.76, HBA 5, HBD 1, PSA 69.68, QED 0.25
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)N[C@H](C)c3ccccc3)c2cc1OC
InChIKey: DJNWXYTWORPJNI-GOSISDBHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.54, ALogP 5.71, HBA 6, HBD 1, PSA 82.15, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(C(C)(C)C)cc5)cccc4c3)c2cc1OC
InChIKey: GNDQXLLPZBCHBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.6, ALogP 7.75, HBA 5, HBD 1, PSA 69.68, QED 0.25
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(C(F)(F)F)cc5)cccc4c3)c2cc1OC
InChIKey: AJNJXBFIRQAVCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.49, ALogP 7.47, HBA 5, HBD 1, PSA 69.68, QED 0.25
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: HDUFIFHPLFCYGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 475.63, ALogP 6.52, HBA 5, HBD 0, PSA 49.69, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: OHQURRXQRSULTO-DGTMBMJNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: OGCUOHKSMKRIOU-NDBYEHHHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 356.36, ALogP -1.8, HBA 9, HBD 4, PSA 160.79, QED 0.5
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: YWSGNLPPLKUURH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 247.29, ALogP 2.37, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(N(C)C)cc1)C(C)(C)C
InChIKey: NZNCBMDRTKNRQB-ICKVEWNLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 673.86, ALogP 3.89, HBA 8, HBD 5, PSA 143.47, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)CC(C)C)C(C)(C)C
InChIKey: YRCUIJWVVVGQPP-LSBIRFPWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 596.77, ALogP 3.27, HBA 7, HBD 5, PSA 140.23, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1
InChIKey: LVXJRTHJNTVQTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.42, ALogP -0.25, HBA 7, HBD 4, PSA 173.81, QED 0.52
Compound (SMILES): CC(C)Cc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: XWYZXIPUSGGJGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.45, ALogP 2.3, HBA 5, HBD 3, PSA 113.65, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BXBHQBATRBBMNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.43, ALogP 0.51, HBA 7, HBD 3, PSA 147.79, QED 0.64
Compound (SMILES): CCc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: ZACVTRDAXISFKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 344.4, ALogP 1.66, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): CC(C)c1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: JPHSILBVVGFZAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 358.42, ALogP 2.23, HBA 5, HBD 3, PSA 113.65, QED 0.73