lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 349.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CCN3C)c3ccccc3)s2)cc1OC
InChIKey: NOLWRKJHIOZSLE-HXVHZXKXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at muscarinic M3 receptor in rat trachea assessed as inhibition of carbachol-induced contraction
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 700.64, ALogP 5.92, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Selectivity interaction (Enzymatic assay (Eurofins)) EUB0001049a DYRK1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: PVNSNCSGKMVGSM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) incubated for 40 min in presence of ATP by microplate reader analysis
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 3431 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2AR (unknown origin)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1429.55 nM (pChEMBL 5.840000152587891)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: PDSP Secondary Binding target: HRH3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 82.42 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CCN3C)c3ccccc3)s2)cc1OC
InChIKey: NOLWRKJHIOZSLE-HXVHZXKXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at muscarinic M3 receptor in rat trachea assessed as inhibition of carbachol-induced contraction
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 700.64, ALogP 5.92, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Selectivity interaction (Enzymatic assay (Eurofins)) EUB0001049a HIPK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2BR (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1318.41 nM (pChEMBL 5.880000114440918)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1620.5 nM (pChEMBL 5.789999961853027)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Selectivity interaction (Enzymatic assay (Eurofins)) EUB0001049a DYRK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2CR (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1257.91 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 377.83 nM (pChEMBL 6.420000076293945)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Selectivity interaction (Enzymatic assay (Eurofins)) EUB0001049a HIPK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3R (unknown origin)
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1719.49 nM (pChEMBL 5.760000228881836)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 413.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Selectivity interaction (Enzymatic assay (Eurofins)) EUB0001049a HIPK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin)
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 674.99 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 412.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1
Measurement: IC50 = 4063.51 nM (pChEMBL 5.389999866485596)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 119.74 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRA2A
Measurement: IC50 = 10070.7 nM (pChEMBL 5)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 450.61 nM (pChEMBL 6.349999904632568)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 = 2932.72 nM (pChEMBL 5.53000020980835)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1145.25 nM (pChEMBL 5.940000057220459)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 = 3938.26 nM (pChEMBL 5.409999847412109)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 936.26 nM (pChEMBL 6.03000020980835)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C3AR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 = 3563.9 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR1
Measurement: IC50 = 5382.34 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: FFAR4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P296
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CHRM2
Measurement: IC50 = 4265.16 nM (pChEMBL 5.369999885559082)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: EC50 = 1265.31 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: IC50 = 2929.37 nM (pChEMBL 5.53000020980835)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 = 3435.27 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R
Measurement: IC50 = 3021.68 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119
Measurement: IC50 = 5172.91 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 4229.04 nM (pChEMBL 5.369999885559082)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 5214.15 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 2938.99 nM (pChEMBL 5.53000020980835)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: S1PR1
Measurement: IC50 = 4004.72 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc([C@@H]5CCCO5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: PVULNZOSBJJNKR-WYXMULISSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14 (unknown origin) using biotinylated RNA (UCUGGACUAAA-biotin) and 3H-SAM as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation counter analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 494.53, ALogP 3.13, HBA 10, HBD 3, PSA 129.57, QED 0.37
Compound (SMILES): CCc1cc(NCCOC)c2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: DFXFRQUITNWGIK-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14 (unknown origin) using biotinylated RNA (UCUGGACUAAA-biotin) and 3H-SAM as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation counter analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 547.67, ALogP 4.75, HBA 10, HBD 2, PSA 121.59, QED 0.24
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Antagonist activity at rat alpha2beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1423.61
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 516.62, ALogP 4.3, HBA 8, HBD 2, PSA 97.54, QED 0.52
Compound (SMILES): CNc1cc(N2CCC3(CC2)CN(c2cc(F)c(CN4CCC(C)(C)CC4)cc2F)CC(=O)N3)ncn1
InChIKey: GYWOVBUGFWWSJR-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14 (unknown origin) using Oligo ssRNA as substrate incubated for 20 min by Hotspot RNA methyltransferase assay
Measurement: IC50 = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 513.64, ALogP 3.39, HBA 7, HBD 2, PSA 76.63, QED 0.63
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1423.61
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 516.62, ALogP 4.3, HBA 8, HBD 2, PSA 97.54, QED 0.52
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of TYK2/JAK1 signalling in human PBMC assessed as inhibition of INF-alpha stimulated phosphorylation of STAT3 preincubated for 60 mins followed by IFN-alpha stimulation for 20 mins by flow cytometry analysis
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1423.61
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of TYK2/JAK1 signalling in human PBMC assessed as inhibition of IL-10 stimulated phosphorylation of STAT3 preincubated for 60 mins followed by IL-10 stimulation for 20 mins by flow cytometry analysis
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCCCN(C)C)ncc2c1
InChIKey: XUZGLJHOFPPBEF-KRWDZBQOSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.61, ALogP 4.64, HBA 7, HBD 4, PSA 93.54, QED 0.29
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIKey: OOSFLRHKSBTYIX-BJWYYQGGSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.49, ALogP 3.98, HBA 6, HBD 4, PSA 96.09, QED 0.52
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCNC)c2nc(N)ncc2c1
InChIKey: XYMDXRUKEZEIRT-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.42, ALogP 2.92, HBA 6, HBD 4, PSA 96.09, QED 0.51
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1
InChIKey: WAUZCJHXYOESCD-HNNXBMFYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.55, ALogP 3.86, HBA 7, HBD 4, PSA 93.54, QED 0.36
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIKey: OOSFLRHKSBTYIX-FVQHAEBGSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.49, ALogP 3.98, HBA 6, HBD 4, PSA 96.09, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1423.61
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-21 stimulated phosphorylation of STAT3 preincubated for 60 mins followed by IL-21 stimulation for 20 mins by flow cytometry analysis
Measurement: IC50 = 295.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: USBPOYIQCXNWQH-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCCCN(C)C)ncc2c1
InChIKey: XUZGLJHOFPPBEF-KRWDZBQOSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.61, ALogP 4.64, HBA 7, HBD 4, PSA 93.54, QED 0.29
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIKey: OOSFLRHKSBTYIX-BJWYYQGGSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.49, ALogP 3.98, HBA 6, HBD 4, PSA 96.09, QED 0.52
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCNC)c2nc(N)ncc2c1
InChIKey: XYMDXRUKEZEIRT-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.42, ALogP 2.92, HBA 6, HBD 4, PSA 96.09, QED 0.51
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1
InChIKey: WAUZCJHXYOESCD-HNNXBMFYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.55, ALogP 3.86, HBA 7, HBD 4, PSA 93.54, QED 0.36
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIKey: OOSFLRHKSBTYIX-FVQHAEBGSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.49, ALogP 3.98, HBA 6, HBD 4, PSA 96.09, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1423.61
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 signalling in human PBMC assessed as inhibition of IL-23 stimulated phosphorylation of STAT3 preincubated for 60 mins followed by IL-23 stimulation for 20 mins by flow cytometry analysis
Measurement: IC50 = 299.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: USBPOYIQCXNWQH-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 signalling in human PBMC assessed as inhibition of IL-27 stimulated phosphorylation of STAT3 preincubated for 60 mins followed by IL-27 stimulation for 20 mins by flow cytometry analysis
Measurement: IC50 = 1124.2 nM (pChEMBL 5.949999809265137)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 516.62, ALogP 4.3, HBA 8, HBD 2, PSA 97.54, QED 0.52