lovingscience/chembl-v37-raw-activities huggingface dataset:
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 incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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 incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
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 incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 344.46, ALogP 5.93, HBA 1, HBD 2, PSA 41.13, QED 0.6
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 446.51, ALogP 3.15, HBA 6, HBD 2, PSA 96.11, QED 0.64
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 preincubated with substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 447.5, ALogP 2.54, HBA 7, HBD 2, PSA 109, QED 0.64
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: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Inhibition of Methanobacterium thermoautotrophicum ODCase by isothermal titration calorimetry
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 2 hrs 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 2 hrs 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 2 hrs 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 2 hrs 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 2 hrs 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 2 hrs 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: 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 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: 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 = 24 nM (pChEMBL 7.619999885559082)
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: 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 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: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 467.49, ALogP 3.5, HBA 9, HBD 2, PSA 132.29, QED 0.41
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
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(CCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: LUJPPSLEDAYBGR-WDOOIYNRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's 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): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2Cl)n1
InChIKey: JDIZUWGLJSYCHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition Assay: The activity of the isolated JAK1, JAK2 or TYK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine the inhibition constants (Ki) of Examples 1-508, compounds were diluted serially in DMSO and added to 50 uL kinase reactions containing 1.5 nM JAK1, 0.2 nM purified JAK2 or 1 nM purified TYK2 enzyme, 100 mM Hepes pH7.2, 0.015% Brij-35, 1.5 uM peptide substrate, 25 uM ATP, 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22Â° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 uL of an EDTA containing solution (100 mM Hepes pH 7.2, 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.23, ALogP 3.69, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
InChIKey: PBBLZBUJHLNSRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 382.81, ALogP 3.04, HBA 7, HBD 1, PSA 86.34, QED 0.59
Compound (SMILES): Cc1ccc(C)c(-c2nn(C)cc2NC(=O)c2cnn3ccc(N)nc23)c1
InChIKey: LKNYWEOBQHMSCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 and TYK2 Inhibition Assay: To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 uL kinase reactions containing 1.5 nM JAK1, 0.2 nM purified JAK2 or 1 nM purified TYK2 enzyme, 100 mM Hepes pH7.2, 0.015% Brij-35, 1.5 uM peptide substrate, 25 uM ATP, 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22Â° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 uL of an EDTA containing solution (100 mM Hepes pH 7.2, 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model (Morrison, J. F., Biochim. Biophys. Acta. 185:269-296 (1969).
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.25, ALogP 3.27, HBA 7, HBD 2, PSA 103.13, QED 0.55
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 purified JAK2 incubated for 30 mins
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
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: 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 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: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 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: 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 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: 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 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: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 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: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 1.26, HBA 6, HBD 2, PSA 80.41, QED 0.84
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 ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat glutamate N1/2A receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 5406 nM (pChEMBL 5.269999980926514)
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 ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat glutamate N1/2A receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 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 = 27 nM (pChEMBL 7.570000171661377)
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 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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 588.75, ALogP -0.12, HBA 8, HBD 9, PSA 216.49, QED 0.08
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)CCCc2ccccc2)C1
InChIKey: COFDNGGDLKZPRK-SJORKVTESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins 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: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins 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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins 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
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCC[C@H]3C#N)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: HMJOYYGIKBZMGB-HJOGWXRNSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.65, ALogP 2.98, HBA 8, HBD 1, PSA 133.45, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: XZWNABGHXTWXJY-GOTSBHOMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins 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): O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: ZVZDAIZKFBCFER-GMAHTHKFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 445.52, ALogP 3.52, HBA 6, HBD 0, PSA 80.56, QED 0.6
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: XEMPWSHBHVUNIX-ZCYQVOJMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.58, ALogP 3.73, HBA 5, HBD 0, PSA 71.33, QED 0.54
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: LGXNBGWSOROIQH-ZCYQVOJMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 475.57, ALogP 3.87, HBA 5, HBD 0, PSA 71.33, QED 0.52
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3F)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: GXPGTUGZWGADDE-OFVILXPXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 493.56, ALogP 4.01, HBA 5, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)c(F)c3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: DEQVLBIWXHYBPS-OFVILXPXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 493.56, ALogP 4.01, HBA 5, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccc3Cl)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: NGVSKMRZCNELBT-OFVILXPXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.02, ALogP 4.39, HBA 5, HBD 0, PSA 71.33, QED 0.49
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccc(Br)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: REMTXTLDXIZVKS-ZCYQVOJMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.47, ALogP 4.49, HBA 5, HBD 0, PSA 71.33, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: YDHVNENQKDYTSG-UGKGYDQZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.51, ALogP 2.91, HBA 7, HBD 0, PSA 93.45, QED 0.6
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(-c3ccccn3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: OMBBTNGSWHFDOL-URXFXBBRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.57, ALogP 3.13, HBA 6, HBD 0, PSA 84.22, QED 0.54
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(COCc3ccccc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: XYKUHZZLDLVBTI-SVBPBHIXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 501.63, ALogP 3.78, HBA 6, HBD 0, PSA 80.56, QED 0.42
Compound (SMILES): Cl.NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: CSLWILGCRZGZDE-FKLPMGAJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 1.52, HBA 6, HBD 1, PSA 97.35, QED 0.75
Compound (SMILES): CN(C)Cc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)CCCc3ccccc3)C2)nn1
InChIKey: RWHQITUHAXJAQA-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.58, ALogP 2.13, HBA 6, HBD 0, PSA 74.57, QED 0.63
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(CN3CCOCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: FHDVBADBEQSCNW-ZEQRLZLVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.61, ALogP 1.9, HBA 7, HBD 0, PSA 83.8, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)CC1
InChIKey: LPMUXXBRNGPFML-SVBPBHIXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 579.75, ALogP 3.12, HBA 8, HBD 0, PSA 104.11, QED 0.47
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(CN3CCNCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: ZSJCNAYNTHHHOM-ZEQRLZLVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.63, ALogP 1.47, HBA 7, HBD 1, PSA 86.6, QED 0.62
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)OCc2ccccc2)C1
InChIKey: CRXCLWPNSBSEQL-GJZGRUSLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2.7, HBA 4, HBD 0, PSA 98.61, QED 0.48
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)CCCc2ccccc2)C1
InChIKey: COFDNGGDLKZPRK-IRXDYDNUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins 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](n2ccnn2)CN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: OLDLWKNPJIIOPY-IRXDYDNUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.43, ALogP 1.85, HBA 6, HBD 0, PSA 80.56, QED 0.82
Compound (SMILES): NCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
InChIKey: RHHNWJCCBPASBZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Noncompetitive inhibition of Trypanosoma brucei TR using varying levels of trypanothione disulfide by Lineweaver-Burk plot
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.51, ALogP 4.4, HBA 5, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCCC1
InChIKey: VMTZDIHMLVWUQZ-CKAXPNCZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HPLC assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: GGDJPBJMQBKBTC-AUUYWEPGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.48, ALogP 2.85, HBA 6, HBD 1, PSA 76.04, QED 0.71
Compound (SMILES): C[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: JBTGYAXCRIIETN-RDTXWAMCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.48, ALogP 2.1, HBA 7, HBD 1, PSA 88.93, QED 0.73
Compound (SMILES): Cc1cnc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIKey: SLGDRDRKRVINOQ-FZKQIMNGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by scintillation counting method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.49, ALogP 1.81, HBA 8, HBD 1, PSA 101.82, QED 0.7
Compound (SMILES): Cc1ncc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIKey: NSQQRRZNJBQREO-FZKQIMNGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by scintillation counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 409.49, ALogP 1.81, HBA 8, HBD 1, PSA 101.82, QED 0.7
Compound (SMILES): C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: IWXUVYOOUMLUTQ-CZUORRHYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 1.5, HBA 8, HBD 1, PSA 101.82, QED 0.71
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: HFDJAPMETZJFMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.49, ALogP 6.8, HBA 3, HBD 3, PSA 77.59, QED 0.28
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1
InChIKey: JBLFPGGFDBDDSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.39, ALogP 5.43, HBA 2, HBD 2, PSA 57.36, QED 0.45
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]c(-c4ccccc4)cc23)cc1
InChIKey: AZFUYVNWRUXRLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 430.49, ALogP 7.09, HBA 2, HBD 2, PSA 57.36, QED 0.31
Compound (SMILES): CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIKey: GPJMPGWBMWJZEY-HFYAYSLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human neuroblastoma cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 649.86, ALogP 4.05, HBA 6, HBD 4, PSA 136.71, QED 0.18
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O
InChIKey: UZFAOTIMARRSKT-QRMRYRAMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 665.86, ALogP 3.03, HBA 7, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@H](CN[C@H](C(=O)NCC(C)C)[C@H](C)O)Cc4ccccc4)cc13)N(C)S(=O)(=O)CC2
InChIKey: PQSORGYMZCKRDU-QLADTWODSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by fluorimetric analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 597.78, ALogP 2.44, HBA 7, HBD 4, PSA 132.77, QED 0.25
Compound (SMILES): CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC(C)(C)S(=O)(=O)N2C)C(=O)NCC(C)C
InChIKey: WPEFUXWXSZSMFS-NAYUSWPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human neuroblastoma cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 653.89, ALogP 3.99, HBA 7, HBD 4, PSA 132.77, QED 0.21
Compound (SMILES): CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC1(CC1)S(=O)(=O)N2C)C(=O)NC(C)C
InChIKey: RMFNZPLDSHNPGA-NSGJQZOKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by fluorimetric analysis
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 637.85, ALogP 3.5, HBA 7, HBD 4, PSA 132.77, QED 0.23
Compound (SMILES): Oc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O
InChIKey: MEPWBBDBUKHMRO-LPHFKDDMSA-N
Target: Protective antigen (SINGLE PROTEIN), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis Protective antigen-mediated cytotoxicity in RAW264.7 cells compound co-treated for 5 hrs with antigen measured after 48 hrs by MTT assay in presence of FP59
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.48, ALogP 5.6, HBA 6, HBD 4, PSA 105.64, QED 0.29
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: PIDYOOGTVDDMEE-UHFFFAOYSA-N
Target: Protective antigen (SINGLE PROTEIN), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis Protective antigen-mediated cytotoxicity in RAW264.7 cells compound co-treated for 5 hrs with antigen measured after 48 hrs by MTT assay in presence of FP59
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.41, ALogP 2.39, HBA 4, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: FJIIZNKTKISOBM-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.57, ALogP 4.6, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1cc(Cl)ccc1O
InChIKey: FRVRBHNCPAKNHJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.66, ALogP 3.58, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCCCN(c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc12)C1CCOCC1
InChIKey: MKMSLJYQGXJIQH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 503.67, ALogP 5.41, HBA 9, HBD 0, PSA 66.69, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1
InChIKey: ZPUAIXYROPYWKA-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 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 447.99, ALogP 4.35, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1
InChIKey: XRDVQWJPAZZLKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 3.75, HBA 7, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: DZHNFBYCLJKJID-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 315.33, ALogP 2.14, HBA 4, HBD 4, PSA 99.69, QED 0.5
Compound (SMILES): Cc1ccc2c(n1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: BBYVQBNYXZIDGW-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 358.45, ALogP 2.5, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2cccnc2SC3)cc1
InChIKey: HLIMRHGQWNYSKN-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 344.42, ALogP 2.19, HBA 6, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(C(F)(F)F)cc2SC3)cc1
InChIKey: UIWAHXLXRURYJZ-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 411.43, ALogP 3.81, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1
InChIKey: OEZYKWLLDKHTRE-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 377.88, ALogP 3.45, HBA 5, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): COc1ccc2c(c1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: DMXTVXWEGNJBRF-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 373.46, ALogP 2.8, HBA 6, HBD 1, PSA 87.21, QED 0.76
Compound (SMILES): FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
InChIKey: BQAVZGJJQFJSMW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.45, ALogP 5.08, HBA 4, HBD 0, PSA 33.43, QED 0.61
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
InChIKey: TXZPMHLMPKIUGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to first bromodomain of BRD4 (unknown origin)
Measurement: Kd = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 347.4, ALogP 2.47, HBA 4, HBD 2, PSA 87.74, QED 0.89
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: LJUIOEFZFQRWJG-GHYFRYPYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Inhibition of biotin labelled Pam2CSK4 binding to mouse TLR2 Fc chimera protein after 45 mins by AlphaScreen assay
Measurement: IC50 = 349.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1271.85
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: XWTKNAKNIMXMRA-JJGWWSOQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction of NF-kappaB signaling after 24 hrs by luminescence based luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1493.99
Compound (SMILES): C[Si](C)(C)c1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIKey: AMUXFUKEWVWFMP-OALUTQOASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.61
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: VBMSSHPBPUWMQA-UNMCSNQZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.55, ALogP 2.94, HBA 5, HBD 0, PSA 71.33, QED 0.69
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(C3CCCCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: RBLIZQQDPZHRGB-ZCYQVOJMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.63, ALogP 4.11, HBA 5, HBD 0, PSA 71.33, QED 0.62