lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIKey: RRQFTUAAVVMABW-MROBMTMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 682.86, ALogP 6.19, HBA 8, HBD 5, PSA 136.15, QED 0.08
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2CCN3C(=O)C2CCOCC2)c(=O)[nH]1
InChIKey: WVFZELSHEYYDNN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 6219 nM (pChEMBL 5.210000038146973)
Descriptors: MW 584.72, ALogP 3.74, HBA 6, HBD 2, PSA 103.97, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)N(C)C)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: CIHLHEVBSNHLMI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.07, ALogP 6.42, HBA 5, HBD 0, PSA 55.2, QED 0.3
Compound (SMILES): O=c1cc(/C=C/c2ccc(OCCCN3CCCCC3)cc2)occ1O
InChIKey: DDPQKSXMMBFABL-JXMROGBWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 355.43, ALogP 3.77, HBA 5, HBD 1, PSA 62.91, QED 0.77
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@H]2c1ccccc1
InChIKey: KOFKOZKOBAHQAQ-RQOBALISSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.46, ALogP 2.07, HBA 4, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Cl)c(Cl)cc32)cc1
InChIKey: GXZOKLQVFRUCLC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human HDAC6 expressed in baculovirus infected Sf9 insect cells using RHKKAc fluorogenic peptide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.23, ALogP 4.07, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC(=O)NC(=O)[C@H](CCNC(=N)N)NC(=O)[C@@H]1CC(=O)NCCC[C@@H](C(=O)NCCN2CCN(CCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)N1.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: VDXVZLQXPJDGSZ-QCEVHHGWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 900.1, ALogP -0.21, HBA 12, HBD 9, PSA 266.53, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)n1ccc2cc(Br)cnc21
InChIKey: RAIOVCAKDZWCKK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 425.22, ALogP 2.65, HBA 7, HBD 1, PSA 124.2, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: KZASMNJAPQGSMC-ATJXCDBQSA-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 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.53, ALogP 1.94, HBA 6, HBD 2, PSA 135.76, QED 0.41
Compound (SMILES): CCC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: QPFFUOYDTULCKV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.42, ALogP 2.78, HBA 5, HBD 0, PSA 69.93, QED 0.61
Compound (SMILES): COc1ccc(CNc2ccc3nc4n(c(=O)c3c2)CCC4)c(O)c1
InChIKey: JFABMAWFPIKNHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 15380 nM (pChEMBL 4.809999942779541)
Descriptors: MW 337.38, ALogP 2.67, HBA 6, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): CC(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)cc1.Cl
InChIKey: UXTODESYQIOQPV-VQIWEWKSSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 506.69, ALogP 3.93, HBA 5, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1
InChIKey: XOGYORIOPYTSDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
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 cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-LYTE kinase assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
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 desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.31, ALogP 2.51, HBA 6, HBD 2, PSA 118.84, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CN
InChIKey: YIYBWKUCWILMEF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.63, ALogP 3.54, HBA 5, HBD 3, PSA 117.42, QED 0.47
Compound (SMILES): CN(C)CCCOc1ccc(/C=C/c2cc(=O)c(O)cn2C)cc1
InChIKey: RHRYMSVCIZFHBU-VMPITWQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 328.41, ALogP 2.59, HBA 5, HBD 1, PSA 54.7, QED 0.79
Compound (SMILES): Nc1ncnc2c1c([C@@H]1CCCO1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: NRQAURCOIDGAEQ-YUSZHSHMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-3 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 520.57, ALogP 3.3, HBA 10, HBD 2, PSA 120.78, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(F)cn(-c5cccc(C6(F)COC6)n5)c4n3)cc2)CC1
InChIKey: YWPFNMWBTFTQGS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human WEE1 using LSNLYHQGKFLQTFCGSPLYRRR peptide as substrate incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.52, ALogP 3.65, HBA 8, HBD 1, PSA 71.34, QED 0.47
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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 human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
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 Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 720.75, ALogP 4.68, HBA 10, HBD 2, PSA 134.04, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Cn3cc(CCCCN4CC[C@@]56C=C[C@H](O)C[C@@H]5Oc5c(OC)ccc(c56)C4)nn3)c2c1
InChIKey: DUJZJMXOJAJFRY-HFYPTWNKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe using butyrylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 626.76, ALogP 3.68, HBA 9, HBD 3, PSA 126.76, QED 0.16
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 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 > 100 nM (pChEMBL 7)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 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 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 471.62, ALogP 4.71, HBA 3, HBD 2, PSA 58.36, QED 0.48
Compound (SMILES): CCN(Cc1ccc(C(C)C)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: MOLRRVZCAPWIOF-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 534.75, ALogP 4.66, HBA 5, HBD 1, PSA 65.12, QED 0.51
Compound (SMILES): CC(C)(C)Nc1ncc(C(N)=O)c(N[C@@H]2CCC[C@H](O)C2)n1
InChIKey: BBDQLVRTKDEXCP-ZJUUUORDSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 307.4, ALogP 1.5, HBA 6, HBD 4, PSA 113.16, QED 0.67
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 FAM-cAMP 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): OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CO)cc2)cc1
InChIKey: CXZZWTRYHPVACP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.17, HBA 6, HBD 3, PSA 87.5, QED 0.56
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C2=CCN(C)CC2)c1
InChIKey: GNVASKZCKBOXDO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.54, ALogP 2.81, HBA 7, HBD 1, PSA 93.65, QED 0.74
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(-c1ccc(F)cc1)cc1cc(C(=O)O)c(=O)oc12
InChIKey: UHLCWSKVVSXPNH-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 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 396.28, ALogP 3.1, HBA 6, HBD 2, PSA 135.02, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C(C)(C)C)cc2)cc1
InChIKey: OQUDAZIWXWUCRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 157.3 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: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 479.54, ALogP 4.29, HBA 8, HBD 2, PSA 89.66, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: BRIWRAFDHZTJPE-NRFANRHFSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 454.48, ALogP 3.73, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): O/N=C(/Nc1cccc(Cl)c1)c1ccc2oc3ccccc3c2c1
InChIKey: KUGGEFAYRSHNJS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 336.78, ALogP 5.49, HBA 3, HBD 2, PSA 57.76, QED 0.22
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: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 513, ALogP 1.44, HBA 11, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): O=c1c(/C=C/c2ccc(O)cc2)coc2ccccc12
InChIKey: WKGUGMNEYSSCAK-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 264.28, ALogP 3.67, HBA 3, HBD 1, PSA 50.44, QED 0.77
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 5596 nM (pChEMBL 5.25)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 1323 nM (pChEMBL 5.880000114440918)
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: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length N-terminal GST-tagged BMX (1 to 675 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 = 3671 nM (pChEMBL 5.429999828338623)
Descriptors: MW 505.97, ALogP 2.74, HBA 7, HBD 3, PSA 149.23, QED 0.36
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)Cc3ccccc3)c2C)c1
InChIKey: ICMZCUBBWCVCEH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.43, ALogP 2.57, HBA 7, HBD 0, PSA 83.31, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2cc(=O)[nH]c(N3CCCCC[C@@H]3Cc3ccccc3)n2)CCO1
InChIKey: BWCDJBGHHAEAMF-IEBWSBKVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 382.51, ALogP 2.99, HBA 5, HBD 1, PSA 61.46, QED 0.88
Compound (SMILES): COc1cc(-c2ccccc2)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: RDTLBTHDPDGFSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.42, ALogP 3.71, HBA 5, HBD 2, PSA 91.22, QED 0.64
Compound (SMILES): c1[nH]nnc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: IOPNYIOXLBPQAF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 290.33, ALogP 2.77, HBA 4, HBD 2, PSA 83.14, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)cn1
InChIKey: RUBPWSGBGKKMKM-RIZHYQNPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 569.68, ALogP 2.95, HBA 8, HBD 4, PSA 149.29, QED 0.18
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: HPIGZJIUNWHDRI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CC2
InChIKey: MQUOQPJVFUUKOZ-AREMUKBSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Radioactive Assays of CETP-Catalyzed CE and TG Transfer (RTA Assay): Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared with the final concentrations 128 μg/mL HDL, 20 nM rCETP, 2% human serum, and 1×CETP buffer. 1 μL of each test compound diluted in DMSO is added to 47 μL of assay cocktail per well and incubated at 37° C. for 1 hour. To initiate the transfer reaction, 2 μL radiolabeled LDL is added. After an additional 60 min of incubation at 37° C., the transfer action is terminated by precipitation of LDL with an equal volume of 20% W/V PEG 8000. The plates are centrifuged at 2000 rpm for 30 minutes at 4° C. A 40 μL aliquot of the HDL-containing supernatant is transferred to a Packard Optiplate¿ with 200 μL of MicroScint¿ 20. After mixing, plates are counted by liquid scintillation. Counts present in the supernatant for blanks (wells containing only HDL acceptor, CETP buffer and DMSO) are subtracted from those containing test compounds and used to correct for non-specific transfer.For the transfer assay using endogenous CETP from serum (95% RTA), the same procedure is used except that human serum is added such that a final concentration of serum of 95% of the total assay volume is achieved, yielding a concentration of approximately 15 nM endogenous CETP in the assay. This is then combined with HDL and CETP buffer and the reaction proceeds as above and is terminated as described.Comparison of the counts of samples with inhibitors to an uninhibited (DMSO only) positive control yield a percent inhibition. A plot of percent inhibition vs. log of inhibitor concentration, fit to a Sigmoidal 4 parameter equation is used to calculate IC50.
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 649.53, ALogP 9.91, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: RTAGFNDCZQFMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
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 assessed as decreased enzymatic reactions measured after 1 hr by mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 414.93, ALogP 4.4, HBA 4, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)nc3ccccc3n12
InChIKey: JTZBKOVVHITLRP-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B incubated for 15 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524, ALogP 5.49, HBA 8, HBD 1, PSA 107.71, QED 0.29
Compound (SMILES): COc1cccc(OC)c1-c1ccc(-c2cnc3cc(-c4cnn(C)c4)ccn23)s1
InChIKey: KLSHWIBNWRYPMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.51, ALogP 5.15, HBA 7, HBD 0, PSA 53.58, QED 0.4
Compound (SMILES): COc1cccc(-c2cn(Cc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIKey: XRQBYGKJAKJADI-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 483.57, ALogP 7.88, HBA 3, HBD 1, PSA 51.46, QED 0.26
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: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 2833.33 nM (pChEMBL 5.550000190734863)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
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 = 62 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), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 125.1 nM (pChEMBL 6.900000095367432)
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 eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
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: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.46, ALogP 3.2, HBA 8, HBD 3, PSA 127.4, QED 0.38
Compound (SMILES): Nc1nccc2cc(Br)c3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: XHHJOZADNBMHKY-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 317.14, ALogP 3.43, HBA 3, HBD 2, PSA 76.21, QED 0.67
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.1862 nM (pChEMBL 9.729999542236328)
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 K103N mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.45, ALogP 5.57, HBA 7, HBD 1, PSA 112.42, QED 0.37
Compound (SMILES): Fc1ccc(-c2ccc(-c3cnc4ccccn34)s2)cc1
InChIKey: AZRYPLGGZRABKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.35, ALogP 4.87, HBA 3, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): O=C(NC[C@H]1[C@H]2C[C@H](Oc3ccnc4ccc(F)cc34)C[C@@H]12)c1ccc(Cl)cc1
InChIKey: YNQNZOOVNCLJBO-GNGRWXFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.88, ALogP 4.86, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): O=C([O-])c1ccc2c(ccc3ccncc32)c1.[Na+]
InChIKey: JKJBFGDYRAYPAQ-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 223.23, ALogP 3.09, HBA 2, HBD 1, PSA 50.19, QED 0.64
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
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: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL assessed as dissociation constant using 4-NPA as substrate
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 469.97, ALogP 6.07, HBA 4, HBD 1, PSA 57.61, QED 0.46
Compound (SMILES): Cc1c(O[C@H](C)COc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: WOGNCLWOGXPXSG-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.46, ALogP 5, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): CCN(C)C(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: AHNAMNHCXRAYTF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.36, ALogP 3.25, HBA 6, HBD 2, PSA 96.3, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)c3ccccc3F)ccc12
InChIKey: AJBSOJDNKXADKR-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 298.31, ALogP 4.38, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2nc(-c3ccc(CN4CCCCC4)cc3)ccc12
InChIKey: WPTWYQPRRUSEDY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 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 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.58, ALogP 3.95, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)OCCCCCCCCCCCCCC.Cl
InChIKey: ADISAHGCDBPOQC-ZQBZJLFPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist 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: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 489.53, ALogP 1.49, HBA 11, HBD 2, PSA 120.74, QED 0.5
Compound (SMILES): CCC(=O)N[C@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C(=O)C=C(OC)[C@@H]1C[C@H](C)C(Cl)Cl
InChIKey: BOAGQOUETKWYRA-YFKTTZPYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-stimulated AR transcription driven human LNCaP cells proliferation preincubated for 1 hr followed by R1881 addition and measured after 4 days by Alamar blue assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 510.67, ALogP 4.38, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: QRWFCOHKWHDUFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.94, ALogP 4.19, HBA 7, HBD 3, PSA 114.45, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIKey: LNUTUGZHBGDTOU-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells assessed as induction of beta-arrestin recruitment pretreated with substrate for 45 mins followed by compound addition and measured for 40 mins by NanoLuc luciferase complementation assay
Measurement: EC50 = 912 nM (pChEMBL 6.039999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
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 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.47, ALogP 2.18, HBA 7, HBD 1, PSA 77.1, QED 0.6
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4cccnc4)c(=O)oc3c2)CCCCC1
InChIKey: WLARPCSIGDFHLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 6.18, HBA 4, HBD 0, PSA 52.33, QED 0.44
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 human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.56, ALogP 6.12, HBA 5, HBD 2, PSA 82.17, QED 0.28
Compound (SMILES): CCOC(=O)/C=C/c1ccncc1-c1ccc2cc[nH]c2c1
InChIKey: DQGVTHXNAGEYRW-AATRIKPKSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of CDK19/Cyclin C (unknown origin)
Measurement: IC50 = 45.74 nM (pChEMBL 7.340000152587891)
Descriptors: MW 292.34, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.59
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 627.7, ALogP 4.4, HBA 8, HBD 2, PSA 148.48, QED 0.28
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: WGNFMURLPYHVDG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 369.51, ALogP 4.02, HBA 2, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)C(F)(F)F
InChIKey: BKMKVCVTLAKWRB-FBHDLOMBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylcholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 352.26, ALogP 3.09, HBA 5, HBD 1, PSA 67.76, QED 0.28
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N(CC(=O)NCC#N)Cc1cccc(Cl)c1
InChIKey: XWBPJZODRHXSRB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human liver CatB using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.9, ALogP 2.65, HBA 5, HBD 1, PSA 91.02, QED 0.75
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 human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 331.42, ALogP 3.58, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): C[C@@H]1OC(=O)NN=C1c1ccc(OC[C@@H](C)F)c(C(F)(F)F)c1
InChIKey: CUUQUXVYSVHFQW-SFYZADRCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human full length PDE3B expressed in Sf9 cells measured after 60 mins by [3H]-cAMP Scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 334.27, ALogP 3.27, HBA 4, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): CNC[C@@H](Nc1nc(C(F)(F)F)nc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIKey: GDZSUVPAQIUIGI-CQSZACIVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.37, ALogP 3.26, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4ccc(-c5ccccc5)cc4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: YYYMBEOEDKNQMO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 479.58, ALogP 6.34, HBA 5, HBD 0, PSA 57.53, QED 0.33