lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2cccc(F)c2)cc1
InChIKey: LEBLJISYPUWAJY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 324.4, ALogP 3.51, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(CO)cc2)cc1
InChIKey: BGRGANYQQMRQLM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 336.43, ALogP 2.86, HBA 5, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(O)cc2)cc1
InChIKey: AHDPJKYOQXMDIX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Competitive inhibition of human MMP3 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.41, ALogP 3.07, HBA 5, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: GPZUWAHQDYJABE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.49, ALogP 4.16, HBA 5, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): COCOc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: STSMSPOAFPZOFC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.46, ALogP 3.35, HBA 6, HBD 0, PSA 61.83, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Oc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: BZUUUPJMATYANA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.57, ALogP 4.69, HBA 6, HBD 3, PSA 102.59, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: OZLZIPAXURDELS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.6, ALogP 4.83, HBA 6, HBD 3, PSA 102.59, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)Oc1ccccc1
InChIKey: COAWOLGBXJWLNS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.58, ALogP 5.41, HBA 6, HBD 3, PSA 108.58, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Oc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: VQWQMCSERGTZMF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.6, ALogP 4.37, HBA 6, HBD 3, PSA 102.59, QED 0.34
Compound (SMILES): CCOC(=O)NCc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)cc1
InChIKey: HFXKSCMJQILIDT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 3.33, HBA 6, HBD 3, PSA 102.59, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: YADAQXVHBLKOIU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 524.63, ALogP 4.51, HBA 6, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: MWOBEOJMSDHMFO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.64, ALogP 5.23, HBA 6, HBD 3, PSA 108.58, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: DBDOMJWNBDLGSW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.65, ALogP 4.5, HBA 6, HBD 3, PSA 102.59, QED 0.29
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: JHEAOACIBKNBHF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 555.64, ALogP 4.47, HBA 7, HBD 3, PSA 117.81, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: JIJJAEDYERZRJB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.66, ALogP 5.62, HBA 6, HBD 3, PSA 108.58, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5cccnc5)cc4)n[nH]3)cc2)CC1
InChIKey: UYKQCKLULNMAQI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.61, ALogP 3.9, HBA 7, HBD 3, PSA 115.48, QED 0.32
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1cccnc1
InChIKey: QSHCYUWYCJJVRK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.62, ALogP 4.63, HBA 7, HBD 3, PSA 121.47, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1cccnc1
InChIKey: JOUDYLFKJIFHRC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.62, ALogP 3.86, HBA 8, HBD 3, PSA 130.7, QED 0.25
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)no1
InChIKey: RRLMXJYNEGEVPP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.6, ALogP 3.8, HBA 8, HBD 3, PSA 128.62, QED 0.31
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)[nH]n3)cc2)no1
InChIKey: JCKZGURUGPXEEO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.61, ALogP 4.53, HBA 8, HBD 3, PSA 134.61, QED 0.25
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: AMJQDHGVBVICLP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.61, ALogP 3.76, HBA 9, HBD 3, PSA 143.84, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNS(=O)(=O)c5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: WFYFFAMAONWHGA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 530.65, ALogP 3.56, HBA 6, HBD 3, PSA 110.43, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: HRNJXVNMZJIOTD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 512.62, ALogP 4.1, HBA 8, HBD 3, PSA 111.3, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cccnc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: QWIZDNILTWWLHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.61, ALogP 3.49, HBA 9, HBD 3, PSA 124.19, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: YNZOLBKDNBDZEC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.59, ALogP 3.39, HBA 10, HBD 3, PSA 137.33, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: APKGZIMGNRKAIK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 542.64, ALogP 3.46, HBA 9, HBD 4, PSA 131.53, QED 0.24
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LHUGWXWDPVKZOS-DBXVSBKESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 using Ac-Lys(Ac)-AMC as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 483.61, ALogP 1.92, HBA 4, HBD 5, PSA 132.19, QED 0.43
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(CN(C)C)c3ccccc23)NC1=O
InChIKey: OEZSNGIQMOKVLE-OHCFRWENSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 using Ac-Lys(Ac)-AMC as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 540.71, ALogP 1.91, HBA 6, HBD 4, PSA 124.57, QED 0.41
Compound (SMILES): O=C(Nc1ccccn1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2
InChIKey: NAPZSTOOVHXHKA-UPDNOGQMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation activity at mGlu2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.3, ALogP 2.05, HBA 5, HBD 2, PSA 83.81, QED 0.66
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cccnc4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: DLDQLFJKMNRZQR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.63, ALogP 2.85, HBA 10, HBD 4, PSA 144.42, QED 0.24
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: YALRSSKMFGDNEE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.62, ALogP 2.76, HBA 11, HBD 4, PSA 157.56, QED 0.23
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCNCC2)n1
InChIKey: ZNXFJCPQRCAINI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 498.59, ALogP 3.75, HBA 8, HBD 4, PSA 120.09, QED 0.29
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CS(=O)(=O)CC3)cc1
InChIKey: NLFYWTSGSCFECR-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated ribosomal protein S6 kinase phosphorylation by cell based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.55, ALogP 1.98, HBA 7, HBD 2, PSA 113.52, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIKey: WZRFLSDVFPIXOV-LRQRDZAKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of 5-FAM-conjugated AVP-diPhe-FAM from cIAP1 BIR3 domain after 30 mins by fluorescence polarization-based competition assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.65, ALogP 2.81, HBA 7, HBD 3, PSA 116.32, QED 0.52
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FKSAZZWWDLYDMN-HJYXLOCKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1135.85
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: AZRPBJJCYWPDIM-HJYXLOCKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1107.84
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cn(-c4cccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)c4)nn3)cc2)cc1[N+](=O)[O-]
InChIKey: GJGYICHDLCLZAL-VMPLJPCKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1090.77
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(C#Cc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: LEDIEZNRMKDWOE-ZYIRWWKFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1075.75
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(C#Cc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: NYDLJIKNIQGBPE-ZYIRWWKFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1047.74
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(NCCNc3cccc(-c4c(-c5ccc(Cl)cc5)cn(CC[C@H](O)CO)c4C(=O)NCCCN4CCN(C)CC4)c3)cc2)cc1[N+](=O)[O-]
InChIKey: RQFQHOKXKYUOCL-ZYIRWWKFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1081.81
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(-c5c(-c6ccc(Cl)cc6)cn(CC[C@H](O)CO)c5C(=O)NCCCN5CCN(C)CC5)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: VPEQHABIEQEEOE-HJYXLOCKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1107.84
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YOBQZXHKWPNPCD-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 785.44, ALogP 8.56, HBA 9, HBD 2, PSA 111.06, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(C)c5C(=O)NCCCN5CCN(C)CC5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: QFNAQQXPLODJBZ-USYZEHPZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1033.77
Compound (SMILES): CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)cn1C
InChIKey: ZIRYKEIWOXYRQB-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 907.56, ALogP 8.93, HBA 11, HBD 3, PSA 145.09, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)cc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: FFISMHZMMHJWNJ-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 850.51, ALogP 9.57, HBA 10, HBD 2, PSA 115.99, QED 0.06
Compound (SMILES): CCOC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)cn1C
InChIKey: UUSBITGVSBSITP-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 922.57, ALogP 9.75, HBA 12, HBD 2, PSA 142.29, QED 0.04
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(C)c5C(=O)O)c4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SKQDXOIHVDYYHR-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 894.52, ALogP 9.27, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): CCc1c(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(C(=O)O)n1C
InChIKey: JSQHULXAAXJOKC-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 922.57, ALogP 9.83, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C3CCNCC3)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: QEMQWMRZJAAQSZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 505.7, ALogP 3.58, HBA 10, HBD 3, PSA 94.13, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VTWYAHSLTPOFII-JCBPFGPDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in dbcAMP differentiated human U937 cells assessed as inhibition of increase in intracellular calcium compound preincubated for 10 mins using Fluo-R staining by microplate reader
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1999.32
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: WPLKZLLYKPXLGA-BKPQCTSHSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in dbcAMP differentiated human U937 cells assessed as inhibition of increase in intracellular calcium compound preincubated for 10 mins using Fluo-R staining by microplate reader
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 2013.35
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1
InChIKey: PTVDTLVLQXSSEC-GXTWGEPZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of C-terminal His-6-tagged recombinant human spleen NAAA enzyme expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 291.35, ALogP 2.44, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: SGFJAJFBGVAOFW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human A673 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 497.57, ALogP 3.4, HBA 6, HBD 4, PSA 145.69, QED 0.28
Compound (SMILES): Cc1ccc(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: KMSKKYBHDQYHMC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-labeled cyclopamine from human SMO transfected in human HeLa cells by competition binding assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.44, ALogP 4.61, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)N1
InChIKey: JQBAIBGWHDJVCY-GDLZYMKVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 614.82, ALogP 5.13, HBA 5, HBD 3, PSA 97.02, QED 0.37
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: RCRCKEODQLBHAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of fMLP-induced neutrophil migration assay by cell based assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.36, ALogP 1.15, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: NEEIFTJBPMCSFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of C5a-induced AKT phosphorylation at Ser473 by cell based assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.32, ALogP 0.78, HBA 7, HBD 1, PSA 103.24, QED 0.75
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: YKJGGEMOMSRCDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of C5a-induced AKT phosphorylation at Ser473 by cell based assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-ZTHIAPAOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: QZHBYNSSDLTCRG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 574.51 nM (pChEMBL 6.239999771118164)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: WNPNNLQNNJQYFA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 706.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 H113A mutant expressed in HEK293 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.O=C(O)C(O)C(O)C(=O)O
InChIKey: QULBVRZTKPQGCR-SBSPUUFOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): C=CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O
InChIKey: FWMLYVACGDQRFU-XGYIHCQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YGULWPYYGQCFMP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): COCCc1ccc(OC[C@H](O)CNC(C)C)cc1.COCCc1ccc(OC[C@H](O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YGULWPYYGQCFMP-XZPBZCASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-QZQJNTOXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: FFYMSFGBEJMSFP-ZOEDVAEJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMBKHRMAGYYBJM-JAXOOIEVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cc1ccsc1/C=C\C1=NCCCN1C.O=C(O)C(O)C(O)C(=O)O
InChIKey: GGXQONWGCAQGNA-MKWAYWHRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.34, ALogP 2.8, HBA 3, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: DVDLZLUKYIFIOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 371.4, ALogP 3.08, HBA 7, HBD 2, PSA 100.04, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2cnn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: FQGPBKNLANMDDC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 372.39, ALogP 2.47, HBA 8, HBD 2, PSA 112.93, QED 0.57
Compound (SMILES): CC(=O)Nc1cnc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: SYFFUKLBOFFLLY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.39, ALogP 2.47, HBA 8, HBD 2, PSA 112.93, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1
InChIKey: LGAQZKSRZOPELW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.49, ALogP 2.87, HBA 8, HBD 2, PSA 103.28, QED 0.45
Compound (SMILES): CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: LEBFBYRNCKITGV-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HipK2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 385.43, ALogP 3.1, HBA 7, HBD 1, PSA 91.25, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: UZZGMJZTCZOSGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.4, ALogP 3.28, HBA 6, HBD 3, PSA 110.9, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)O
InChIKey: FXZDYVDTIVZZCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.47, ALogP 3.23, HBA 8, HBD 3, PSA 137.34, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)OC(CO)C1=O
InChIKey: ZNJYVLMQVAYAFG-LCUIJRPUSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.66, ALogP 6, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(C)c1)=C1C(=O)OC(CO)C1=O
InChIKey: OEECGLYZTWBFHW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(Cl)c1)=C1C(=O)OC(CO)C1=O
InChIKey: ZEJLCQTUIKYPOY-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(F)c1)=C1C(=O)OC(CO)C1=O
InChIKey: GHNKILNIEXMJQB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(O)c1)=C1C(=O)OC(CO)C1=O
InChIKey: SJQLNZBCIVLZCU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(OC)c1)=C1C(=O)OC(CO)C1=O
InChIKey: JJTRQPFRSASSFK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)OC(CO)C1=O
InChIKey: WURFZCKCJCNQJQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(C)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: CYVQANHKEPNOJM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(Cl)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: YOAMEUWFKXXKAI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(F)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: YFJHTLXIJGZIKC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(O)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: MNNMCDOZYMPKIW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(OC)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: GCVAIVIHGPRFBK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: OUEUCFSTVBXIEQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1C)=C1C(=O)OC(CO)C1=O
InChIKey: MXDGGQCDRJPWFE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1Cl)=C1C(=O)OC(CO)C1=O
InChIKey: LMHWQIYQRWPTSH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1F)=C1C(=O)OC(CO)C1=O
InChIKey: AHCPTFZLRYCIQU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1OC)=C1C(=O)OC(CO)C1=O
InChIKey: YKDAGORLJXJUPV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)OC(CO)C1=O
InChIKey: XYFKHXMRFZPURY-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of MKP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): COc1cccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)c1
InChIKey: TYNLXQIQTDHRRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: JQINQDGMMPSNCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: WSPIZPODLJKULH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 531.12 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.52, ALogP 2.95, HBA 8, HBD 1, PSA 110.5, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCOCC5)c4)nc23)cc1
InChIKey: KCFIWVSFAVCRGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1
InChIKey: UUVZHZJBZYONMR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 461.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIKey: OJYGBLKQPJSZIR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 410.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(CN5CCS(=O)(=O)CC5)c4)nc23)cc1
InChIKey: XHYSVEHSAPSKSY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.63, ALogP 2.77, HBA 9, HBD 1, PSA 113.74, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCC(N6CCOCC6)CC5)c4)nc23)cc1
InChIKey: GYQHHRDRGBGZKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 532.67, ALogP 3.84, HBA 9, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): CN1CCN(C2CCN(c3cccc(Nc4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)c3)CC2)CC1
InChIKey: AOZVGWQFXBDXCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 545.71, ALogP 3.76, HBA 9, HBD 1, PSA 86.08, QED 0.39
Compound (SMILES): CN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: QVEWCURGCSBRER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.59, ALogP 4.35, HBA 7, HBD 1, PSA 79.6, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1
InChIKey: QYLHIQHJHCIUAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.48, ALogP 4.91, HBA 6, HBD 1, PSA 48.7, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)c2)CC1
InChIKey: DRBLSGJGTGHHCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 29.07 nM (pChEMBL 7.539999961853027)
Descriptors: MW 402.48, ALogP 4.03, HBA 6, HBD 1, PSA 48.7, QED 0.56
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(P(C)(C)=O)cc5)cccn4n3)c2)CC1
InChIKey: NIPWBXDGHVSIOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 191.96 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.52, ALogP 4.14, HBA 7, HBD 1, PSA 65.77, QED 0.45
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: YZEYKJWFONXNBD-MWZUOBOASA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 3a NS4B assessed as inhibition constant
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 765.93, ALogP 3.91, HBA 10, HBD 3, PSA 182.33, QED 0.35