lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: QFIBLESNRBUFEZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.83, ALogP 4.45, HBA 2, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(Cl)c(C(N)=O)c1)c1cccc(-c2ccccc2)c1
InChIKey: BOHKQKAYWFQSFN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.9, ALogP 5.16, HBA 2, HBD 3, PSA 84.22, QED 0.55
Compound (SMILES): CC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: PFCWNBTUBOOYDC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.82, ALogP 4.6, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: KNXFXTKCRCTBKY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.81, ALogP 5.62, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIKey: PTPXOEDNFHJBRH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.84, ALogP 3.7, HBA 3, HBD 3, PSA 101.29, QED 0.7
Compound (SMILES): CC(=O)c1cccc(C(C)NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: BCAYZHCYPSFDPK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 316.79, ALogP 4.43, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(=O)c1cccc(CNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UPQVCGSKRBMVRP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.76, ALogP 3.86, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): NC(=O)c1cc(NC(=O)NC2(c3cccc(-c4ccccc4)c3)CC2)ccc1Cl
InChIKey: QOBOFNYVIXDTNK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.89, ALogP 4.92, HBA 2, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N(C)c2ccc(Cl)cc2)c1
InChIKey: GWKKUXJYZAJPGI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.87, ALogP 5.45, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC(=O)c1cccc(C(C)(C)OC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: CHRJASPKGJUMRU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.8, ALogP 5.03, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: LORXIJMHWYBXHQ-KBKYJPHKSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.83, ALogP 5.61, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2)c1
InChIKey: VNZJNHBOUBHACP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 294.4, ALogP 4.78, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UGJSDSSWALXBBW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 328.84, ALogP 5.43, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1
InChIKey: UILINQCNOUGMOK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.29, ALogP 5.54, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(Cl)c2)c1
InChIKey: JPVXQQIRXPTSKW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.84, ALogP 5.43, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2Cl)c1
InChIKey: RIYGOILWUZNALZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.84, ALogP 5.43, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: DRHCZTYWOCYUQU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.51, ALogP 6.07, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: LTPNWLIOFOZNRE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.29, ALogP 6.08, HBA 1, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: NTLVMPJCDHOJPI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH 2
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.84, ALogP 6.45, HBA 1, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(OC)c2)c1
InChIKey: FGTUYFYJHQBMPK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.87, ALogP 5.44, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIKey: OWICRHOFTKSGBT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.87, ALogP 4.53, HBA 2, HBD 3, PSA 84.22, QED 0.72
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)NC)c2)c1
InChIKey: CQDSXMMXXHYCLU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.9, ALogP 4.79, HBA 2, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)c1
InChIKey: ORLSJKGKUHETDK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 399.92, ALogP 5.13, HBA 2, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: ZKSZFXHGAMGGFJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.43, ALogP 4.55, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
InChIKey: LDDSRGGMIQLXIO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.46, ALogP 5.93, HBA 1, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc(Cl)ccc2O)c1
InChIKey: SDLCCJUNEBAOGY-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 275.74, ALogP 3.91, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1cccnc1N1C[C@H]2C(=O)N(C)C(=N)N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1
InChIKey: OVZBZLASXPSCEA-UUOWRZLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.55, ALogP 3.02, HBA 7, HBD 2, PSA 105.34, QED 0.62
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccc3C#N)C[C@H]2C1=O
InChIKey: LWVMTILRDSZVMA-CYFREDJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.53, ALogP 2.88, HBA 7, HBD 2, PSA 119.9, QED 0.63
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ccc(F)cn3)C[C@H]2C1=O
InChIKey: CHTLTXJCMNCJSN-MBSDFSHPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.51, ALogP 3.15, HBA 6, HBD 2, PSA 96.11, QED 0.64
Compound (SMILES): COc1cccc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1
InChIKey: DHDYCYIAHXOSEU-UUOWRZLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 458.55, ALogP 3.02, HBA 7, HBD 2, PSA 105.34, QED 0.62
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccn3)C[C@H]2C1=O
InChIKey: AAWSEFDIDJLXJF-JTSKRJEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.51, ALogP 2.4, HBA 7, HBD 2, PSA 109, QED 0.66
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: PTLJUNIICOHEHE-JTSKRJEESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 coincubated with substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 447.5, ALogP 2.54, HBA 7, HBD 2, PSA 109, QED 0.64
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(Cl)cn3)C[C@H]2C1=O
InChIKey: IBKRVASDDLTZLT-JTSKRJEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.95, ALogP 3.06, HBA 7, HBD 2, PSA 109, QED 0.62
Compound (SMILES): N.N.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-]
InChIKey: YFWCPDLWULUBAP-WFIJOQBCSA-N
Target: Uridine 5'-monophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P11172
Assay: Inhibition of human ODCase by isothermal titration calorimetry
Measurement: Ki = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.2, ALogP -3.21, HBA 9, HBD 5, PSA 191.41, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VSHCSEYFWRZIDV-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.51, ALogP 0.54, HBA 4, HBD 5, PSA 146.18, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: VOZLSGRWMCCNDH-LDXVYITESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP -0.33, HBA 4, HBD 4, PSA 129.97, QED 0.52
Compound (SMILES): CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.O=C(O)C(F)(F)F
InChIKey: ZJXOZIPSIYNOSE-IDVLALEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 400.44, ALogP -1.21, HBA 5, HBD 5, PSA 159.07, QED 0.34
Compound (SMILES): CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: QYRLUWJQVWWSHV-LIOBNPLQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP -0.17, HBA 4, HBD 4, PSA 127.31, QED 0.44
Compound (SMILES): CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.O=C(O)C(F)(F)F
InChIKey: PKJJCHZRJKATSA-RCPFAERMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP -1.05, HBA 5, HBD 5, PSA 156.41, QED 0.29
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: KVIQAIBUQIYFCE-DFQHDRSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP -1.03, HBA 4, HBD 6, PSA 163.19, QED 0.18
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.O=C(O)C(F)(F)F
InChIKey: YCXOXQNYJNJIPS-LIOBNPLQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.49, ALogP -1.92, HBA 5, HBD 7, PSA 192.29, QED 0.12
Compound (SMILES): NC(=O)[C@H]1CC(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: MHHORFPFSAYJRI-BHIFYINESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 518.57, ALogP -0.2, HBA 5, HBD 6, PSA 175.28, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NYDAOAOFRBMAPQ-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 1.43, HBA 3, HBD 4, PSA 117.08, QED 0.46
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VSHCSEYFWRZIDV-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 449.51, ALogP 0.54, HBA 4, HBD 5, PSA 146.18, QED 0.31
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1
InChIKey: YBPIBGNBHHGLEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged Ptdlns3p P110alpha (unknown origin) expressed in baculovirus infected insect cells incubated for 15 mins in presence of ATP
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 467.49, ALogP 3.5, HBA 9, HBD 2, PSA 132.29, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOc3ccc(Cl)cc32)cc1NC1CCN(C)CC1
InChIKey: XEDMJQGYEUEUJR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 451.98, ALogP 3.44, HBA 6, HBD 1, PSA 71.11, QED 0.75
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCOCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: YBWGNQBCHVCNFS-WBIOMSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 522.73, ALogP 4.58, HBA 6, HBD 2, PSA 63.19, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCSCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: UWOSVHLQBJCRKG-WBIOMSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 131.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 538.8, ALogP 5.29, HBA 6, HBD 2, PSA 53.96, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCNCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: MJOASWYRHSZQRG-WDOOIYNRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 167.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 549.8, ALogP 4.93, HBA 6, HBD 3, PSA 65.99, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCC(=O)NC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: XLKMPUKWYIFXKF-GRVLVFFXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 520.71, ALogP 4.87, HBA 5, HBD 2, PSA 71.03, QED 0.52
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCC(=O)NC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: JQVPXABUZCLODH-QDBWGMRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 534.74, ALogP 5.26, HBA 5, HBD 2, PSA 71.03, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCC(=O)NC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: JGXVOAQWJQPIDB-OXYWNYKLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 548.77, ALogP 5.65, HBA 5, HBD 2, PSA 71.03, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: SQNFGAWWNIPHLE-WBIOMSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 695.9 nM (pChEMBL 6.159999847412109)
Descriptors: MW 506.73, ALogP 5.34, HBA 5, HBD 2, PSA 53.96, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: LWHWPAGNHWEOMG-QDYDXRKJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 520.76, ALogP 5.73, HBA 5, HBD 2, PSA 53.96, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: LUJPPSLEDAYBGR-WDOOIYNRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 534.79, ALogP 6.12, HBA 5, HBD 2, PSA 53.96, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: IFLLDHWKZPSVMJ-ZTCKQMQQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 548.81, ALogP 6.51, HBA 5, HBD 2, PSA 53.96, QED 0.26
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: RKZVUTFVBNAVPV-OGMWUDCNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 562.84, ALogP 6.9, HBA 5, HBD 2, PSA 53.96, QED 0.23
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: WURITZSMFADXAJ-JRXUBHRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 576.87, ALogP 7.29, HBA 5, HBD 2, PSA 53.96, QED 0.2
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCN(C)C13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: TWBWBKOQSYWKQM-ZTCKQMQQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 548.81, ALogP 6.46, HBA 5, HBD 1, PSA 45.17, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCN(C)C13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: SWQCJRBNEYNZAJ-OGMWUDCNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 562.84, ALogP 6.85, HBA 5, HBD 1, PSA 45.17, QED 0.25
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCN(C)C13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: GNEJSUKYIBOPAJ-JRXUBHRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 576.87, ALogP 7.24, HBA 5, HBD 1, PSA 45.17, QED 0.22
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCOCCOCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: NWTKQFTXRMPAJC-WDOOIYNRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodide and DTNB as substrate after 10 mins by Ellman method
Measurement: IC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 566.78, ALogP 4.59, HBA 7, HBD 2, PSA 72.42, QED 0.3
Compound (SMILES): CCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIKey: IZLPIICHZOQKTM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.44, ALogP 6.29, HBA 4, HBD 3, PSA 65.62, QED 0.35
Compound (SMILES): CCCn1c(-c2ccc(O)cc2F)cc(-c2ccc(O)cc2F)c1-c1ccc(O)cc1F
InChIKey: LSPMQVTZNPQXAR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 439.43, ALogP 6.43, HBA 4, HBD 3, PSA 65.62, QED 0.34
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)cn(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: PNANBVWJRCPYJB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.46, ALogP 5.88, HBA 4, HBD 3, PSA 65.62, QED 0.4
Compound (SMILES): CCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: SDRFDUIMSCSIFP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.46, ALogP 6.02, HBA 4, HBD 3, PSA 65.62, QED 0.39
Compound (SMILES): CCCn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1F
InChIKey: YYLPTPJOWFJPTK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.45, ALogP 6.16, HBA 4, HBD 3, PSA 65.62, QED 0.37
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2Cl)n1
InChIKey: JDIZUWGLJSYCHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 387.23, ALogP 3.69, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): Cc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
InChIKey: IDCYJIXJAWIGMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 366.81, ALogP 3.34, HBA 6, HBD 1, PSA 77.11, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
InChIKey: PBBLZBUJHLNSRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 382.81, ALogP 3.04, HBA 7, HBD 1, PSA 86.34, QED 0.59
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2c(Cl)cccc2Cl)n1
InChIKey: JRCGYAAWGVMLMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 387.23, ALogP 3.69, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
InChIKey: KVMZEFZVTUVVAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 347.38, ALogP 2.27, HBA 7, HBD 2, PSA 103.13, QED 0.59
Compound (SMILES): Cc1ccc(C)c(-c2nn(C)cc2NC(=O)c2cnn3ccc(N)nc23)c1
InChIKey: LKNYWEOBQHMSCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 361.41, ALogP 2.58, HBA 7, HBD 2, PSA 103.13, QED 0.58
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cc(Cl)ccc2Cl)n1
InChIKey: NNGCTIVKZKXWGS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 402.25, ALogP 3.27, HBA 7, HBD 2, PSA 103.13, QED 0.55
Compound (SMILES): Cc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
InChIKey: YWMBSOPSEUFEGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of purified JAK2 incubated for 30 mins
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 381.83, ALogP 2.93, HBA 7, HBD 2, PSA 103.13, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2cccc(Cl)c2)n1
InChIKey: YLBXBHSEZZNJPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STAT5 phosphorylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.79, ALogP 3.13, HBA 6, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2cnn3ccc(N)nc23)n(-c2cccc(Cl)c2)n1
InChIKey: VCZAFUUQQIEMKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.8, ALogP 2.71, HBA 7, HBD 2, PSA 103.13, QED 0.58
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N(C)[C@@H](CCN(C)C)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIKey: LDWAKTDSZSERFS-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at human S1P5R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 586.15, ALogP 5.52, HBA 5, HBD 2, PSA 107.02, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: ATULJSMRIAVHMJ-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 394.43, ALogP 3.27, HBA 7, HBD 2, PSA 98.51, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)OCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1
InChIKey: RQPNQHQLEYYZLR-IBGZPJMESA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.46, ALogP 3.66, HBA 7, HBD 2, PSA 98.51, QED 0.59
Compound (SMILES): CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: ZDKWIWBHZBARRN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 259.31, ALogP 2.04, HBA 5, HBD 1, PSA 60.18, QED 0.89
Compound (SMILES): FC(F)(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: PUCADISPXQCOJH-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 327.31, ALogP 2.97, HBA 5, HBD 1, PSA 60.18, QED 0.88
Compound (SMILES): CCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: BOKKWNSMWLUXRI-NZVBXONLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 2.29, HBA 5, HBD 1, PSA 60.18, QED 0.91
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@@H]43)c2)on1
InChIKey: LSVKCPQHAJJUHD-NZVBXONLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 1.26, HBA 6, HBD 2, PSA 80.41, QED 0.84
Compound (SMILES): CCCCCCCCOC(=O)C(O)CC
InChIKey: IFQMZNJKZHSPSP-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170A mutant in Vibrio cholerae WN1982 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 216.32, ALogP 2.66, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CCC(O)C(=O)OCCCCc1ccccc1
InChIKey: YFQWFUQJELPCEC-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170A mutant in Vibrio cholerae WN1982 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.31, ALogP 2.32, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CCC(O)C(=O)OCCCCCc1ccccc1
InChIKey: NXJJGEPCDHFPSF-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170A mutant in Vibrio cholerae WN1982 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 250.34, ALogP 2.71, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCC(O)C(=O)OCCCC1CCCCC1
InChIKey: JGKAHLWNMQJXOB-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170A mutant in Vibrio cholerae WN1982 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 228.33, ALogP 2.66, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CCC(O)C(=O)OCCCCC1CCCCC1
InChIKey: WRGZUYIQNOJIDA-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170A mutant in Vibrio cholerae WN1982 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 242.36, ALogP 3.05, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CCC(O)C(=O)OCCCCCC1CCCCC1
InChIKey: HUCSYSYMDIRUJE-UHFFFAOYSA-N
Target: CAI-1 autoinducer sensor kinase/phosphatase CqsS (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KM66
Assay: Agonist activity at CqsS C170A mutant in Vibrio cholerae WN1982 harboring deltacqsA, deltaluxQ after 4 hrs by bioluminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.39, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: FWMLZLXWSGWYGY-GOTSBHOMSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat GluA1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 664.81, ALogP -2.13, HBA 10, HBD 12, PSA 299.9, QED 0.03
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: DNTNLKHZOXOWHR-HRNNMHKYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat GluA1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 792.94, ALogP -3.51, HBA 12, HBD 14, PSA 358.1, QED 0.02
Compound (SMILES): NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
InChIKey: ILUCYJIKJBTHOD-VWLOTQADSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonist activity at rat GluK1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 572.76, ALogP 0.17, HBA 7, HBD 8, PSA 196.26, QED 0.09
Compound (SMILES): NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
InChIKey: ZBWQBTGXGZUFNG-QHCPKHFHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonist activity at rat GluK1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 588.75, ALogP -0.12, HBA 8, HBD 9, PSA 216.49, QED 0.08
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CCO)CC3)cc2)nc1C(N)=O
InChIKey: BUVUEKVZSMDFQG-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.47, ALogP 3.52, HBA 4, HBD 2, PSA 89.1, QED 0.86
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(N)=O)CC3)cc2)nc1C(N)=O
InChIKey: AUAYEZNPJOOJDS-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.47, ALogP 3.01, HBA 4, HBD 2, PSA 111.96, QED 0.85
Compound (SMILES): Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](Cc4nnn[nH]4)CC3)cc2)nc1C(N)=O
InChIKey: IMWRAMRCTOCWEX-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.48, ALogP 2.89, HBA 6, HBD 2, PSA 123.33, QED 0.69
Compound (SMILES): Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](CC(=O)O)CC2)nc1C(N)=O
InChIKey: ONQVOLGJUYOXIZ-CWSKOGRWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.49, ALogP 3.71, HBA 4, HBD 2, PSA 106.17, QED 0.82
Compound (SMILES): Cc1ncc(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1
InChIKey: VTFSQAMIYVLXMY-CTYIDZIISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.4, ALogP 2.91, HBA 4, HBD 2, PSA 106.17, QED 0.89
Compound (SMILES): Cc1ncc(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: WHDCKKLAGABMGQ-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 353.42, ALogP 3.3, HBA 4, HBD 2, PSA 106.17, QED 0.86
Compound (SMILES): NC(=O)c1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)n1
InChIKey: AUECBVLPZXQSAX-JOCQHMNTSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 339.4, ALogP 2.99, HBA 4, HBD 2, PSA 106.17, QED 0.87
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)CCCc2ccccc2)C1
InChIKey: COFDNGGDLKZPRK-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 2.91, HBA 3, HBD 0, PSA 89.38, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: XEMPWSHBHVUNIX-NOZRDPDXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.58, ALogP 3.73, HBA 5, HBD 0, PSA 71.33, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: XZWNABGHXTWXJY-PKTZIBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.64, ALogP 3.09, HBA 7, HBD 1, PSA 109.66, QED 0.58
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CCCc1ccccc1
InChIKey: BDHAYCWUCJOADB-BZSNNMDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 2.8, HBA 4, HBD 0, PSA 113.17, QED 0.43