lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl
InChIKey: YQYFEGTYCUQBEI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.32, ALogP 3.08, HBA 5, HBD 4, PSA 110.77, QED 0.52
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)C)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: OSDYJCFGRBVWAT-WRWLIDTKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.58, ALogP 4, HBA 6, HBD 2, PSA 81.59, QED 0.58
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(C(F)(F)F)c(F)c4)CC3)c21
InChIKey: JVKUGJVIBUMCFL-WRWLIDTKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.57, ALogP 2.97, HBA 7, HBD 3, PSA 101.82, QED 0.47
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: LMKXBYYGJWCTTQ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 421.47, ALogP 0.53, HBA 9, HBD 4, PSA 179.03, QED 0.46
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cn2)CC1
InChIKey: KIZAIPYPBOOMIP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 437.46, ALogP 0.62, HBA 11, HBD 3, PSA 175.13, QED 0.48
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(CCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: JFXCDKAYLSVCHK-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.53, ALogP 0.61, HBA 11, HBD 3, PSA 173.68, QED 0.4
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N4CCC(C(=O)O)CC4)cc3)cnc2n1
InChIKey: BRALFIYXTYQKRH-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 22860 nM (pChEMBL 4.639999866485596)
Descriptors: MW 422.45, ALogP 1.13, HBA 9, HBD 4, PSA 173.24, QED 0.47
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIKey: NRJRCKIOCQMNMC-BHGWPJFGSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.86, ALogP 3.69, HBA 4, HBD 4, PSA 116.81, QED 0.36
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 (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 396.84, ALogP 6.45, HBA 1, HBD 2, PSA 41.13, QED 0.61
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
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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(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 coincubated with substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.5, ALogP 2.54, HBA 7, HBD 2, PSA 109, QED 0.64
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: 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 = 5.9 nM (pChEMBL 8.229999542236328)
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: 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 = 15.5 nM (pChEMBL 7.809999942779541)
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: 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 = 5.6 nM (pChEMBL 8.25)
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 PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 506.73, ALogP 5.34, HBA 5, HBD 2, PSA 53.96, QED 0.39
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 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 = 13.7 nM (pChEMBL 7.860000133514404)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
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 = 7.3 nM (pChEMBL 8.140000343322754)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
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 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 = 110 nM (pChEMBL 6.960000038146973)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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: 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 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: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y 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: 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 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: 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 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: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y 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: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y 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): NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
InChIKey: ILUCYJIKJBTHOD-VWLOTQADSA-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 = 150 nM (pChEMBL 6.820000171661377)
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, 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 = 1390 nM (pChEMBL 5.860000133514404)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.44, ALogP 2.91, HBA 3, HBD 0, PSA 89.38, QED 0.45
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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(-c3ccc(F)cc3F)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: GXPGTUGZWGADDE-OFVILXPXSA-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 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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.57, ALogP 3.13, HBA 6, HBD 0, PSA 84.22, QED 0.54
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 (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 410.52, ALogP 1.52, HBA 6, HBD 1, PSA 97.35, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@H](n2cc(CN3CCOCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: FHDVBADBEQSCNW-ZEQRLZLVSA-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 = 240 nM (pChEMBL 6.619999885559082)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 369.43, ALogP 1.85, HBA 6, HBD 0, PSA 80.56, QED 0.82
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: IWXUVYOOUMLUTQ-CZUORRHYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B
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/T790M double 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 = 916 nM (pChEMBL 6.039999961853027)
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]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/T790M double 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 = 1450 nM (pChEMBL 5.840000152587891)
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 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 = 27.12 nM (pChEMBL 7.570000171661377)
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 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 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 665.86, ALogP 3.03, HBA 7, HBD 5, PSA 156.94, QED 0.16
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 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 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 653.89, ALogP 3.99, HBA 7, HBD 4, PSA 132.77, QED 0.21
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 by MTT assay in presence of lethal factor
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
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 by MTT assay in presence of lethal factor
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
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 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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 283.66, ALogP 3.58, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1
InChIKey: ZPUAIXYROPYWKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 3.75, HBA 7, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cc1ccc2c(n1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: BBYVQBNYXZIDGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
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: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
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: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
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: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 797 nM (pChEMBL 6.099999904632568)
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: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 catalytic domain pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
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: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1271.85
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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 (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 463.63, ALogP 4.11, HBA 5, HBD 0, PSA 71.33, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIKey: LWHMUBUYHQTDMK-SFTDATJTSA-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 498.58, ALogP 2.88, HBA 8, HBD 1, PSA 118.89, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-FDISYFBBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1051.39
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CCC1
InChIKey: SZQOXFDYAUHBOI-AKSATJCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): Cc1ncoc1C(=O)N1CC2CNCC2C1
InChIKey: ILRKKMGSYJDPCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 221.26, ALogP 0.27, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): O=C(c1cccnc1)N1CC2CNCC2C1
InChIKey: OBNXTCCIBTVPPH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccccn1)N1CC2CNCC2C1
InChIKey: KPURMDWMUNJNJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CC2CNCC2C1
InChIKey: FPPMNAOECAYTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 216.28, ALogP 0.98, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CC3CNCC3C2)cc1
InChIKey: LMURERRHDMDFGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 246.31, ALogP 0.99, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)N1CC2CNCC2C1
InChIKey: OWQGYUFKEMELBK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 308.38, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.95
Compound (SMILES): O=C(c1ccccc1)N1CC2CNCC(C2)C1
InChIKey: BNXKZZZGHZDNKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 230.31, ALogP 1.37, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N2CC3CNCC(C3)C2)cc1
InChIKey: QVUMHMHDZSGOQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 260.34, ALogP 1.38, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC(C2)C1
InChIKey: OWGALOIRPXUFMD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 0.76, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CC2CNC(C2)C1
InChIKey: SXXVFTHHNPFWFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 217.27, ALogP 0.52, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC2C1
InChIKey: YRJXIUNIRVSCPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC2C1
InChIKey: PLQXXAVXCSTSDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC2C1
InChIKey: WXFJHDPNAFRAND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC2C1
InChIKey: GTUIQNHJSXQMKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC2C1
InChIKey: HLOGNWFNJMJTFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1Cl)N1CC2CNCC2C1
InChIKey: XXKYVKOMLITFKH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC2C1
InChIKey: GGPRUUQFBUCJMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1cc(Br)co1)N1CC2CNCC2C1
InChIKey: NMIYWOZAHQVTIW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC2C1
InChIKey: CRCWSASAEVRBQR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): N#Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: HSPGCGUPFQHASA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): N#Cc1coc(C(=O)N2CC3CNCC3C2)c1
InChIKey: FEXICIZLMMJVEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): N#Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: ZJSCNDMSVCKOLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: VGHRMGBKIWAGMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: XCORZZYKCQYSQJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC(C2)C1
InChIKey: YTKDGWHLDZNCMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC(C2)C1
InChIKey: OWGROKMAKCBXPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC(C2)C1
InChIKey: ZAVZYZZLAYQHQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC(C2)C1
InChIKey: AFIZEQKQIKDZQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC(C2)C1
InChIKey: UBBGAHHMACAFKM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83