lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNc2ccc3nc4n(c(=O)c3c2)CCC4)c(O)c1
InChIKey: JFABMAWFPIKNHR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation measured after 48 hrs by ThT flourescence assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 337.38, ALogP 2.67, HBA 6, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1
InChIKey: XOGYORIOPYTSDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 437.56, ALogP 5.21, HBA 5, HBD 0, PSA 41.74, QED 0.45
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCN/C(=N\C#N)Nc4cccnc4)cc23)c1
InChIKey: MBJLGAXTBLLONX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system by Z'-LYTE kinase assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 520.6, ALogP 4.85, HBA 8, HBD 3, PSA 129.37, QED 0.08
Compound (SMILES): COc1cc(C(=O)O)nc2c(C)c3nc(C(=O)O)cc(OC)c3cc12
InChIKey: XMUNUPSBFVDIGA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.31, ALogP 2.51, HBA 6, HBD 2, PSA 118.84, QED 0.69
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@H]3CCC[C@@H](O)C3)n2)CC1
InChIKey: DNQLQDZACRVRIW-FQUUOJAGSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CC5CCNCC5)c4c3)c[nH]c2c1
InChIKey: PNWXIFPGKLWYOV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of full length N-terminal/C-terminal his-tagged human TDO expressed in Escherichia coli BL21 (DE3) assessed as N-formylkynurenine formation using L-tryptophan as substrate by UV2100 spectrophotometer analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 331.42, ALogP 3.58, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(Oc3ccnc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)c3)cc2F)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: JYSXNODIVIMDDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human Axl expressed in mouse BaF3 cells assessed as reduction in cell viability incubated for 2 days by cell titer glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 720.75, ALogP 4.68, HBA 10, HBD 2, PSA 134.04, QED 0.27
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)OC)c2Br)c1=O
InChIKey: AGVUHOUURHWRPO-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: XQKOUGSYVSHRGU-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 471.62, ALogP 4.71, HBA 3, HBD 2, PSA 58.36, QED 0.48
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: JEPQMOXLJIDDMY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of recombinant full length GST-tagged PDE1A (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 4.75, HBA 5, HBD 0, PSA 48.38, QED 0.54
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C2=CCN(C)CC2)c1
InChIKey: GNVASKZCKBOXDO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.54, ALogP 2.81, HBA 7, HBD 1, PSA 93.65, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C(C)(C)C)cc2)cc1
InChIKey: OQUDAZIWXWUCRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: IC50 = 159.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.51, ALogP 4.91, HBA 3, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(F)c(C(C)(C)F)n1
InChIKey: CAKCAWWQCDNRMU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human A427 cells assessed as reduction in CDC2 phosphorylation at Tyr15 residue incubated for 24 hrs by sandwich ELISA
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 479.54, ALogP 4.29, HBA 8, HBD 2, PSA 89.66, QED 0.44
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)s3)n2)C[C@@H]1O
InChIKey: OMEJZYALSBXTSP-HSMVNMDESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 513, ALogP 1.44, HBA 11, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): Cc1ncc(-c2cc(-c3ccnc(N4C[C@@H](C)O[C@@H](C)C4)c3)cc3c2CNC3=O)cn1
InChIKey: YQSXBMNQDSXKCC-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 415.5, ALogP 3.37, HBA 6, HBD 1, PSA 80.24, QED 0.71
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O
InChIKey: MPTAKXUXHJWPOC-NVMNQCDNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 2203 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.39, ALogP 3.78, HBA 5, HBD 1, PSA 82.06, QED 0.78
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(Cl)ccn3)cc2)c(C(N)=O)n1N
InChIKey: XOAPJKUJUHGWJN-SFHVURJKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.97, ALogP 2.74, HBA 7, HBD 3, PSA 149.23, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2cc(=O)[nH]c(N3CCCCC[C@@H]3Cc3ccccc3)n2)CCO1
InChIKey: BWCDJBGHHAEAMF-IEBWSBKVSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.51, ALogP 2.99, HBA 5, HBD 1, PSA 61.46, QED 0.88
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: RTAGFNDCZQFMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.38, ALogP 1.03, HBA 7, HBD 4, PSA 168.78, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cc(NC(=O)[C@@H]3CCCN3c3nc(Nc4cc(F)cc(F)c4)ncc3Cl)ccc2N2CCOCC2)CC1
InChIKey: NITCPVNFDWVAFL-MHZLTWQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK secondary L1196M mutant assessed as decreased enzymatic reactions measured after 1 hr by mobility shift assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 641.12, ALogP 3.98, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2C(=O)O)c2ccccc2O1
InChIKey: UHOGLIINBBNLBB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 312.32, ALogP 1.64, HBA 4, HBD 2, PSA 92.86, QED 0.89
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WBAUBHSESZYDCK-WGXSSYHUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1194.37
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CNCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: WNLICHOLYZKSFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 414.93, ALogP 4.4, HBA 4, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): COc1cccc(OC)c1-c1ccc(-c2cnc3cc(-c4cnn(C)c4)ccn23)s1
InChIKey: KLSHWIBNWRYPMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.51, ALogP 5.15, HBA 7, HBD 0, PSA 53.58, QED 0.4
Compound (SMILES): CCN(c1cccc(OC)c1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: MFLNGDSGFMBHLJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 648.78, ALogP 6.07, HBA 7, HBD 3, PSA 142.47, QED 0.17
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3sc-2cc13
InChIKey: JLGSMHXQKQKWLO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using Luciferin-ME as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.59, ALogP 3.87, HBA 9, HBD 2, PSA 136.06, QED 0.33
Compound (SMILES): COc1ccc(F)cc1[C@@H]1C[C@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-QFBILLFUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)C1
InChIKey: PAIRCARNMCVGAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 513.66, ALogP 4.49, HBA 7, HBD 1, PSA 89.87, QED 0.45
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: YFUZVOLEKQFVCQ-FFXRMZKPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His/SUMO tagged recombinant SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-MetGlu-EDANS as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 600.76, ALogP 3.15, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(Cl)cc4)c(=O)n(C)c3n2)cc1
InChIKey: BKKLKDBGZYFYHB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 478, ALogP 5.11, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(N)c2c(=O)n1-c1ccccc1
InChIKey: QTUZUSSFUQCQFS-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged p110gamma expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 412.46, ALogP 3.2, HBA 8, HBD 3, PSA 127.4, QED 0.38
Compound (SMILES): CC(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)N[C@H](CCCN)C(=O)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DFNBPGJCOZOPTQ-JKGMKDQCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 931.16, ALogP -0.51, HBA 13, HBD 10, PSA 306.54, QED 0.04
Compound (SMILES): N#CCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: BVZVXSXPRBRJFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase Y181C mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 463.45, ALogP 5.57, HBA 7, HBD 1, PSA 112.42, QED 0.37
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)[C@@H]3C
InChIKey: OLCXAEIIBZFJFX-UAAHIHKDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 72100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 819.96, ALogP 9.63, HBA 9, HBD 5, PSA 194.18, QED 0.07
Compound (SMILES): O=C(c1ccc(Sc2cccc(Cl)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: PJPJOMRWQMCFNU-UHFFFAOYSA-N
Target: Fatty acid 2-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L5A8
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amyl as substrate by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.97, ALogP 6.07, HBA 4, HBD 1, PSA 57.61, QED 0.46
Compound (SMILES): CCN(C)C(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: AHNAMNHCXRAYTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.36, ALogP 3.25, HBA 6, HBD 2, PSA 96.3, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2nc(-c3ccc(CN4CCCCC4)cc3)ccc12
InChIKey: WPTWYQPRRUSEDY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B (49 to 96 residues)/NS3 (2 to 184 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.58, ALogP 3.95, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): CNC(=O)[C@H](C1CCOCC1)N(CC(c1ccccc1)c1ccccn1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: MDCZQITXTAMNNV-JKGBFCRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.62, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)OCCCCCCCCCCCCCC.Cl
InChIKey: ADISAHGCDBPOQC-ZQBZJLFPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 702.17, ALogP 11.19, HBA 5, HBD 3, PSA 85.61, QED 0.06
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: QUTCIOKBWBLIHI-SRMJIJMDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA Gyrase D83N mutant assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 489.53, ALogP 1.49, HBA 11, HBD 2, PSA 120.74, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIKey: LNUTUGZHBGDTOU-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated overnight by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.31, ALogP 5.05, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: RQRNLOFXVRIOQP-GFMRDNFCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 491.98, ALogP 2.6, HBA 6, HBD 2, PSA 135.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BAUMIIPIZWTRRX-BSYVCWPDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki = 2206 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.51, ALogP 2.42, HBA 7, HBD 2, PSA 135.76, QED 0.26
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(C)=O)C(=O)OC
InChIKey: DXTJMQCRVFWNBD-FTHDSKJGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS cells by radioligand binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.47, ALogP 2.18, HBA 7, HBD 1, PSA 77.1, QED 0.6
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccccc3)c2)c1
InChIKey: PEZVPVUPSJXZCH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 520.56, ALogP 6.12, HBA 5, HBD 2, PSA 82.17, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C(=O)N4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: DRKIXPJVJMUXDS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of recombinant human LDHB using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 627.7, ALogP 4.4, HBA 8, HBD 2, PSA 148.48, QED 0.28
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)C(F)(F)F
InChIKey: BKMKVCVTLAKWRB-FBHDLOMBSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant CES1 expressed in baculovirus infected BTI insect cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 47.42 nM (pChEMBL 7.320000171661377)
Descriptors: MW 352.26, ALogP 3.09, HBA 5, HBD 1, PSA 67.76, QED 0.28
Compound (SMILES): c1ccc2c(-c3ccc4c(c3)nnn4CC3CCNCC3)c[nH]c2c1
InChIKey: NBQLAWNYPHEUQJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of full length N-terminal/C-terminal his-tagged human TDO expressed in Escherichia coli BL21 (DE3) assessed as N-formylkynurenine formation using L-tryptophan as substrate by UV2100 spectrophotometer analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 3.58, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): CNC[C@@H](Nc1nc(C(F)(F)F)nc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIKey: GDZSUVPAQIUIGI-CQSZACIVSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residues) co-expressed with N-terminal His-tagged human recombinant INCENP (803 to 918 residues) in baculovirus infected Sf21 cells incubated for 90 mins by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.37, ALogP 3.26, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): CC(NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](Oc3ncnc4cc(F)ccc34)C[C@@H]21
InChIKey: MZRNNRUIVXYBRQ-CZTHCNFISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse Panc02 cells incubated for 48 hrs by RFMS method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.46, ALogP 3.86, HBA 5, HBD 1, PSA 87.9, QED 0.68
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: STNQCWLNJDGHAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 477.97, ALogP 5.24, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCOCCCCOc3cccc2c3)cc1OC
InChIKey: JLQNKNFGAZQZLQ-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 787.99, ALogP 8.64, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): CC(C)c1ccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)cc1
InChIKey: WDWXOGZMJHKNID-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.33, ALogP 3.99, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIKey: GZWZOTNYXHNZOW-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.2, ALogP 3.19, HBA 6, HBD 2, PSA 69.62, QED 0.55
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: GZADYKQLFNISTG-RCZVLFRGSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-AMC as substrate
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 469.57, ALogP 4.68, HBA 3, HBD 4, PSA 108.21, QED 0.29
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1cc(Br)ccc1O)CCC3
InChIKey: KJCMHRMMWHGUTE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation measured after 48 hrs by ThT flourescence assay
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 400.28, ALogP 3.73, HBA 5, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: IQFAZQGYAWAMFL-MYYYXRDXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 494.6, ALogP 3.08, HBA 8, HBD 2, PSA 122.68, QED 0.3
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccccc4)n3c2)o1
InChIKey: PMJJGXAEXZHYMI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged FLT3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.61, ALogP 6.01, HBA 8, HBD 0, PSA 77.28, QED 0.28
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl
InChIKey: NZXSWCLCRDCHGN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human partial length CREBBP (R1081 to G1197 residues) expressed in bacterial expression system by BromoELECT assay
Measurement: Kd = 315 nM (pChEMBL 6.5)
Descriptors: MW 479.02, ALogP 6.8, HBA 6, HBD 1, PSA 64.59, QED 0.32
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(F)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: BGXDFHLXJXYJEI-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 513.66, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2cnn(-c3ccc(-c4nccs4)cn3)c2O)cc1
InChIKey: CMRFDYHBYZRUDW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant full length human N-terminal 6His-tagged PHD3 expressed Escherichia coli using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 345.39, ALogP 3.64, HBA 7, HBD 1, PSA 87.62, QED 0.61
Compound (SMILES): CCCOc1nncc(-c2cnnc(OCCN(C)C)n2)n1
InChIKey: LPUWNMUGLGACON-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as reduction in midazolam 1-hydroxylase activity by . high-pressure liquid chromatography-tandem mass spectrometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.34, ALogP 0.45, HBA 9, HBD 0, PSA 99.04, QED 0.69
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
InChIKey: BIZMGZSJEDDVNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 402.57, ALogP 2.77, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: XKBNOZCUHMWATD-FOWLNKMFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 415.47, ALogP 2.13, HBA 5, HBD 3, PSA 119.75, QED 0.6
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@@H](O)C3)n2)CC1
InChIKey: DNQLQDZACRVRIW-AAVRWANBSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)C2)CC1
InChIKey: HLOASMXRJBZZAG-IYBDPMFKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (658 to 1072) (unknown origin) by HTRF assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 440.94, ALogP 2.91, HBA 7, HBD 2, PSA 100.51, QED 0.65
Compound (SMILES): CSc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZHHLVFWYKDPSX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.45, ALogP 4.45, HBA 4, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3ccc(-c4ccc5ncccc5c4)cn23)cc1
InChIKey: AAYFHKFUAWLHMY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant full length human CLK3 using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 4.49, HBA 5, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ALEALKZBRLEOJZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478, ALogP 5.11, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): O=C(/C=C/c1cc2ccccc2[nH]1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WYMLEIQVIDRSKO-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta(1 to 42) (unknown origin) aggregation by thioflavin-T fluorescence assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 370.41, ALogP 3.48, HBA 4, HBD 2, PSA 79.78, QED 0.54
Compound (SMILES): CC(C)OC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC(C)C
InChIKey: BHSQJGIHRTYLNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.42, ALogP 1.02, HBA 7, HBD 2, PSA 124.79, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN([C@H](C)CCc1ccc(Cl)c(Cl)c1)C2
InChIKey: QOXCLDKXSCBOOF-CYBMUJFWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and Sigma-2 receptors were carried out by a commercial contract research organization. For Sigma-1 binding, various concentrations of test compounds from 100 μM to 1 nM were used to displace 8 nM [3H](+)pentazocine from endogenous receptors on Jurkat cell membranes (Ganapathy M E et al. 1991, J Pharmacol. Exp. Ther. 289:251-260). 10 μM Haloperidol was used to define non-specific binding. For Sigma-2 receptors various concentrations of test compounds from 100 μM to 1 nM were used to displace 5 nM [3H] 1,3-Di-(2-tolyl)guanidine from endogenous receptors on membranes from rat cerebral cortex in the presence of 300 nM (+)pentazocine to mask Sigma-1 receptors. (Bowen W D, et al. 1993, Mol. Neuropharmcol 3:117-126). 10 μM Haloperidol was used to define non-specific binding. Reactions were terminated by rapid filtration through Whatman GF/C filters using a Brandel 12R cell harvester followed by two washes with ice-cold buffer. Radioactivity on the dried filter discs was measured using a liquid scintillation analyzer (Tri-Carb 2900TR; PerkinElmer Life and Analytical Sciences). The displacement curves were plotted and the Ki values of the test ligands for the receptor subtypes were determined using GraphPad Prism (GraphPad Software Inc., San Diego, Calif.). The percentage specific binding was determined by dividing the difference between total bound (disintegrations per minute) and nonspecific bound (disintegrations per minute) by the total bound (disintegrations per minute).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.32, ALogP 5.35, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)cc1
InChIKey: KBENNVYLBBNWFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 409.51, ALogP 4.14, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: IEUNLLQUIVRACN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 368.44, ALogP 1.13, HBA 5, HBD 2, PSA 123.4, QED 0.82
Compound (SMILES): CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CC[C@]12NC(=O)NC2=O
InChIKey: UBMTZODMRPHSBC-MRXNPFEDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.36, ALogP 2.17, HBA 5, HBD 2, PSA 78.74, QED 0.74
Compound (SMILES): Cn1cc2cc(-c3ccc(N[C@H]4C[C@@H]5CN(CC6CCOCC6)C[C@@H]5C4)nn3)ccc2n1
InChIKey: YGZMGSNKRRWPDT-XVAYZXCPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Displacement of [3H]NMS from human acetyl cholinesterase receptor expressed in CHO cell membranes incubated for 3 hrs by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.58, HBA 7, HBD 1, PSA 68.1, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3sccc23)cc1C1CCCC1
InChIKey: BPARVJYVENJOLF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 324.4, ALogP 4.71, HBA 4, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
InChIKey: PXRMQQANTCUKMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/ p25 expressed in bacterial expression system using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.32, ALogP 2.16, HBA 7, HBD 2, PSA 108.01, QED 0.59
Compound (SMILES): Nc1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: QHEXEOIKPFUFSE-UHFFFAOYSA-M
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His-tagged CDK8/cyclin C (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 317.14, ALogP 3.43, HBA 3, HBD 2, PSA 76.21, QED 0.67
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4cccc(OC)c4Cl)c(C)nc32)cs1
InChIKey: QFMZNDDXNKIBNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.92, ALogP 4.56, HBA 7, HBD 2, PSA 81.07, QED 0.49
Compound (SMILES): COc1cc(C#N)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: HSUZXMWZIRSORF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.53, ALogP 3.89, HBA 7, HBD 0, PSA 97.87, QED 0.63
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(OC)cc32)cs1
InChIKey: TYFREKXWJOQZSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.9, ALogP 4.85, HBA 6, HBD 2, PSA 68.18, QED 0.49
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2cccc(Cl)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DWXJSMNTIXJBTG-BWBFMJMBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by FLIPR method
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 541.77, ALogP -0.18, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4Cl)CC3)noc2c1
InChIKey: LJDQVOLRQLNUCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 488, ALogP 5.1, HBA 6, HBD 0, PSA 50.97, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIKey: WZOFVGBBJCYAIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.52, ALogP 1.12, HBA 5, HBD 1, PSA 100.78, QED 0.74
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PKHLGIWBWMPLAR-SUMDDJOVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 523.04, ALogP 2.78, HBA 9, HBD 3, PSA 144.5, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)o1
InChIKey: FWKNAFWXOMRAMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human TF-1 cells assessed as reduction in GM-CSF induced STAT5 phosphorylation preincubated for 2 hrs followed by GM-CSF addition and measured after 10 mins by HTRF method
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.42, ALogP 4.58, HBA 6, HBD 1, PSA 88.36, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: SQQSGKXSYPFMGQ-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.64, ALogP 5.99, HBA 6, HBD 2, PSA 103.87, QED 0.29
Compound (SMILES): O=C(O)CNCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: LURSKVUJDNYDPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG stably expressed in HEK293 cell membranes measured after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.8, ALogP 2.46, HBA 7, HBD 2, PSA 102.16, QED 0.58
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)cc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: ASXTXORHWGOEKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.06, ALogP 5.65, HBA 7, HBD 1, PSA 97.31, QED 0.27
Compound (SMILES): Cc1nccc(N2CCCC3CN(C(C)C(=O)Nc4ccc(Cl)cc4)CCC32)n1
InChIKey: FKZCUFMTCZNCJI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 413.95, ALogP 3.76, HBA 5, HBD 1, PSA 61.36, QED 0.83
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ncc(C#N)cc43)C[C@@H]21
InChIKey: YCEWCDQCRWLWQD-IAZBLINFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 419.92, ALogP 4.36, HBA 5, HBD 1, PSA 83.6, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccccc4)cn3)ncc2Cl)c1
InChIKey: ICOKEPHBAONPHG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 441.84, ALogP 6.7, HBA 5, HBD 2, PSA 62.73, QED 0.36
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: BHIJCDLCYUTQCS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin)
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 506.44, ALogP 5.47, HBA 7, HBD 2, PSA 114.27, QED 0.31