lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YFQOHYGJBXNKKX-OXNKRTJPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 3929.33
Compound (SMILES): O=c1cnc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: BYJLIXXRIFPQTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 391.48, ALogP 2.45, HBA 8, HBD 2, PSA 87.97, QED 0.71
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc(F)cn2)n1)c1nccs1
InChIKey: OMIUULYDNOQSIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 462.51, ALogP 3.21, HBA 10, HBD 2, PSA 104.88, QED 0.45
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(Br)cc1
InChIKey: ARHCNTIVEXPAPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 461.32, ALogP 4.37, HBA 5, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc5ccccc5c4)s3)cc2)S1
InChIKey: CSOSUNNQFOOXRO-UNOMPAQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 504.62, ALogP 5.56, HBA 8, HBD 2, PSA 101.05, QED 0.2
Compound (SMILES): COc1cncc(C(O)(c2ccc(OC(F)(F)F)cc2)C2(C)CN(C)C2)c1
InChIKey: QXLYDXQRLPSIKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.38, ALogP 3.18, HBA 5, HBD 1, PSA 54.82, QED 0.86
Compound (SMILES): C#CC(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: STZSMNMPHCLEPA-PZGXJGMVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.55, ALogP 5.33, HBA 3, HBD 1, PSA 62.3, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=N)/C=C2/C(=O)Nc3cc(Br)ccc32)cc1
InChIKey: BJBDVWJMRSHUFX-CJGXPUDKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length-His6 tagged PIM1 (1 to 312 residues) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.25, ALogP 4.53, HBA 3, HBD 2, PSA 62.18, QED 0.6
Compound (SMILES): CC1(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2NC(=O)c2cc(O[C@H]3CC[C@@](C)(C(=O)O)CC3)c(F)cc2O)CCC1
InChIKey: RTJMGGORBJYSBD-HKNISSFBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 530.64, ALogP 4.39, HBA 5, HBD 4, PSA 124.96, QED 0.4
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3ccc(N4Cc5ccccc5C4=O)cc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: LVWVXTCLMNMLNW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 550.64, ALogP 6.73, HBA 7, HBD 2, PSA 108.56, QED 0.22
Compound (SMILES): Cc1nc[nH]c1/C=C1\C(=O)Nc2ccc(NC(=O)c3ccccc3)cc21
InChIKey: FDJSILGLKCJVAQ-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.37, ALogP 3.46, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): N#Cc1cn(Cc2ccccc2F)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: FLGMHRGFSJXJKK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 361.33, ALogP 4.05, HBA 5, HBD 1, PSA 92.05, QED 0.59
Compound (SMILES): CC(=O)c1ccc2[nH]c(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2c1
InChIKey: KVWIBTWIQNUDAW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin)
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 414.31, ALogP 5.66, HBA 2, HBD 2, PSA 61.96, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)C1
InChIKey: WTLAFNVYAUEDQF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 688.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.54, ALogP 4.2, HBA 7, HBD 2, PSA 114.95, QED 0.49
Compound (SMILES): CN1CC(C#N)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: MGFXFWWOKCCMTC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.8, ALogP 3.93, HBA 4, HBD 1, PSA 56.49, QED 0.85
Compound (SMILES): O=C1CCC2(CC(c3ccccc3I)=NO2)C(=O)N1
InChIKey: AYVBSMJNHSEWSA-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.15, ALogP 1.59, HBA 4, HBD 1, PSA 67.76, QED 0.6
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1
InChIKey: ZFPJARIXQWTDSX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate for the purpose of measurement, and to each well was added 40 μL of sodium phosphate buffer and a sodium phosphate buffer solution of FABP3 (AVISCERA BIOSCIENCE) (250 nM, 25 μL), and for a blank, 25 μL of sodium phosphate buffer was added. To each well was added as a detection reagent, a 1,8-ANS (ALDRICH) solution (10 μM, ethanol/sodium phosphate buffer solution=1:4 v/v, 25 μL), and ethanol solutions of compounds diluted to different concentrations were added in an amount of 10 μL each (the final ethanol concentration was 15%). The plate was shaken for 10 sec. in the plate reader and incubated for 10 min. at room temperature. Then, it was subjected to fluorescent measurement at an excitation wavelength of 355 nm and a measurement wavelength of 460 nm. Used for measurement was ARVO X One by PerkinElmer Japan.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCOC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: RKJGNIBDQTUASB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 459.49, ALogP 3.63, HBA 8, HBD 1, PSA 99.75, QED 0.49
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C6CC6)c45)CC3)c2)c1
InChIKey: ZEVYGJZIWQEHME-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.56, ALogP 5.83, HBA 4, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCc3ccc(C(F)(F)F)cc3)nc3ccncc32)cc1
InChIKey: KSLDAMQUYVCUQX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 13140 nM (pChEMBL 4.880000114440918)
Descriptors: MW 514.57, ALogP 5.56, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): COc1ccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)cc1OC
InChIKey: AWJYMAGSNZFQSH-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 3162 nM (pChEMBL 5.5)
Descriptors: MW 471.51, ALogP 4.01, HBA 5, HBD 2, PSA 92.89, QED 0.46
Compound (SMILES): Cc1nn(C)cc1-c1oc2ncnc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c2c1-c1cccc(N)c1
InChIKey: JITFHFSUXWQAPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 627.64, ALogP 6.52, HBA 10, HBD 2, PSA 143.09, QED 0.19
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(CCCC(F)(F)C(F)(F)F)CC5)CC4)nn3)CC2)cc1Cl
InChIKey: PQJSZDHCKCJNTE-DIVCQZSQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 698.18, ALogP 5.93, HBA 8, HBD 1, PSA 97.62, QED 0.29
Compound (SMILES): Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c23)c1
InChIKey: WJNXLXCGWQXVAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 599.62, ALogP 7.43, HBA 7, HBD 3, PSA 132.37, QED 0.12
Compound (SMILES): CC1CN(CC2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC(C)O1
InChIKey: FJJKXQGXSMTATK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.56, ALogP 3.66, HBA 6, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(CCCN)[C@@H](c2ccc(C#N)cc2)C3)cc1
InChIKey: NXVCYSRQNARCQL-RUZDIDTESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 485.61, ALogP 5.01, HBA 5, HBD 3, PSA 111.25, QED 0.41
Compound (SMILES): CC(C)(O)[C@@H](O)COc1c2occc2cc2ccc(=O)oc12
InChIKey: FOINLJRVEBYARJ-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II incubated for 15 mins by stopped-flow instrument based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.3, ALogP 2.05, HBA 6, HBD 2, PSA 93.04, QED 0.72
Compound (SMILES): C[C@]1(C(=O)[C@H](CC2=CCCC2)NC(=O)[C@@H]2COCCCCCC(=O)N3C[C@H](F)C[C@H]3C(=O)N2)CO1
InChIKey: ZUQLKSRRIAIBRF-RNQXOCHUSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 using Ac-PAL-AMC as substrate incubated for 1 hr by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 137.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 493.58, ALogP 1.34, HBA 6, HBD 2, PSA 117.34, QED 0.43
Compound (SMILES): COc1cc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc(OC)c1OC
InChIKey: BNCIMGUXYMBATA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 472.5, ALogP 3.64, HBA 8, HBD 1, PSA 104.57, QED 0.42
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)Nc2nccc(C#N)n2)s1.O=C(O)C(F)(F)F
InChIKey: DMYJMIWYKSSYDQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 478.6, ALogP 4.32, HBA 8, HBD 1, PSA 113.56, QED 0.4
Compound (SMILES): Cc1cc(-c2nccn2Cc2ccccc2)cn(C)c1=O
InChIKey: GPROWLPUROXTQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 279.34, ALogP 2.61, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): O=C(NCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(COc2cccc([C@@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1
InChIKey: WDKPUEPPLMNTGG-AFRCBTSSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 824.97, ALogP 5.95, HBA 10, HBD 6, PSA 173.45, QED 0.04
Compound (SMILES): CC(=O)c1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: YAGKMMYIUWIGJJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 350.42, ALogP 3.8, HBA 6, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): CC[C@@H](N)c1cc(N2CCC[C@H]2C)cc2c1CN(c1cccc(-c3nnc4n3[C@@H](C)CC4)n1)C2=O
InChIKey: DBDJIGFNDGHZRS-HYFFOGBASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: Ki < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 471.61, ALogP 4.41, HBA 7, HBD 1, PSA 93.17, QED 0.59
Compound (SMILES): N#Cc1cn(CC2CCCC2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: KJNCTQOADHQENT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.36, ALogP 4.06, HBA 5, HBD 1, PSA 92.05, QED 0.78
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc1C2=O
InChIKey: CXOLCZZNQWLHDF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 430.44, ALogP 4.86, HBA 7, HBD 1, PSA 98.5, QED 0.44
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(N5CC[C@@H](N(C)C)C5)nc4)cc3c21
InChIKey: WMHJLJSPDADNGQ-LJQANCHMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.56, ALogP 3.67, HBA 7, HBD 0, PSA 59.19, QED 0.49
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(N3CCOCC3)c2)n1
InChIKey: BZWVOWWZMUEQEE-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 359.43, ALogP 1.15, HBA 8, HBD 3, PSA 91.77, QED 0.6
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: VGOAFCLCBYDTTL-SWMHYREXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 175.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 529.6, ALogP 3.79, HBA 8, HBD 3, PSA 138.44, QED 0.34
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: UAESMOLVKWXOPC-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 387.64, ALogP 4.56, HBA 3, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(Cl)cc2)n1)C(=O)NCc1ccccc1
InChIKey: UKMDSKISUOFSSN-SANMLTNESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 601.54, ALogP 6.04, HBA 4, HBD 5, PSA 122.76, QED 0.05
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cc(-c2cnccn2)ccn1
InChIKey: LIIUEXNROOAEDU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 520.6, ALogP 3.12, HBA 11, HBD 1, PSA 109.89, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: IRZRHINGOMTLBA-WJDWOHSUSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.51, ALogP 2.86, HBA 5, HBD 2, PSA 104.39, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: OUHRBLZTPKQXAV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.56, ALogP 4.82, HBA 5, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3noc(CC4CCCN(Cc5cccc(F)c5C)C4)n3)cc2)c1
InChIKey: QDFGTVQXYYWSQQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 514.6, ALogP 5.9, HBA 6, HBD 1, PSA 80.49, QED 0.32
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CNC(CO)(CO)CO)cc2)cccc1-c1ccccc1
InChIKey: GKRVCSIYGOIWOH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 25.56 nM (pChEMBL 7.590000152587891)
Descriptors: MW 421.49, ALogP 2.69, HBA 6, HBD 4, PSA 99.02, QED 0.31
Compound (SMILES): O=C(O[C@H]1CCOC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: DUAUSOWIOWMCSB-MYIZJDFTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.51, ALogP 2.81, HBA 5, HBD 2, PSA 74.79, QED 0.75
Compound (SMILES): CCCC(=O)c1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: QADLBZXZAUNROD-QPEQYQDCSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 281.32, ALogP 2.89, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CC=C(c2ncnc3[nH]ccc23)CC1
InChIKey: WXPPFJWCYWVAFA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.81, ALogP 3.93, HBA 3, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-n2nc(C)cc2C)n1
InChIKey: CPQSWMMFANATPV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 536.64, ALogP 3.46, HBA 11, HBD 1, PSA 101.93, QED 0.32
Compound (SMILES): OCCn1c(Sc2cccc(F)c2)nc2ccccc21
InChIKey: MFOSBZHDUCLRJA-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 49350 nM (pChEMBL 4.309999942779541)
Descriptors: MW 288.35, ALogP 3.32, HBA 4, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccccc1F
InChIKey: YBBWBPORWIHORR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 55710 nM (pChEMBL 4.25)
Descriptors: MW 402.47, ALogP 5.13, HBA 3, HBD 2, PSA 46.28, QED 0.49
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WBIGRZFMPUSILZ-CYZBAFPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 34.48 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): NC(=S)N/N=C/c1ccc(OCc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: QEGADSKMIKMYHU-GZIVZEMBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Competitive inhibition of His-tagged human tyrosinase expressed in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.34, ALogP 3.38, HBA 6, HBD 2, PSA 90.35, QED 0.34
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)N1CCN(Cc2ccc(-c3cccc(-c4ccccc4)c3C)nc2OC)CC1
InChIKey: KRXRQJARGRAFEG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 719.22, ALogP 8.54, HBA 9, HBD 1, PSA 101.94, QED 0.16
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1OC
InChIKey: ZUJPITIYCZFUQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 12.44 nM (pChEMBL 7.909999847412109)
Descriptors: MW 429.52, ALogP 4.06, HBA 6, HBD 1, PSA 66.51, QED 0.52
Compound (SMILES): CC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: SXNFLDLAWZATIK-ZSOIEALJSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.33, ALogP 3.33, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): Cc1cc(-n2cc(CN3CC(=O)N[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIKey: HFJPFNAKIMFQKB-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.48, ALogP 2.1, HBA 8, HBD 1, PSA 113.14, QED 0.62
Compound (SMILES): CC(=O)NC1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CC1
InChIKey: MCLIWHUNDYACIY-VSKRKVRLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 478.55, ALogP 0.5, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccc(O)c(O)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: LYIHDFQDYGBEHH-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.9, ALogP 2.2, HBA 9, HBD 3, PSA 114.31, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: JSLOLRCTBRIDHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 471, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.41
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)C(=Cc2cnc[nH]2)C(=O)N3)c1
InChIKey: ORFMYWBBOXNLOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 355.36, ALogP 3.03, HBA 4, HBD 3, PSA 110.67, QED 0.63
Compound (SMILES): CC(=O)c1ccc2c(c1)C(=Cc1ncc[nH]1)C(=O)N2
InChIKey: QVAOPSNPZHKFNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 253.26, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.64
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)N1CCCC1)OC2
InChIKey: HEFPLIKWQUVEDU-SXWXHZGTSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 160.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 471.59, ALogP 2.22, HBA 6, HBD 2, PSA 96.3, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCNC1=O)C(N)=O
InChIKey: STMYBFPIMPHDKC-NEIDLHSQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1016.12
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(O)c(O)c(O)c1
InChIKey: ULMJTVYYICJEMW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.27, ALogP 1.37, HBA 6, HBD 5, PSA 121.46, QED 0.53
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cccc(C(=O)O)c1
InChIKey: WRCDQOUOCWNQAB-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.4, ALogP 4.73, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CCOC(=O)C(=O)c1cn(CCCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIKey: UXLQBWRNQIVOJV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 570.73, ALogP 8.65, HBA 5, HBD 1, PSA 60.33, QED 0.05
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(COc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: IFVCDWBELOLOON-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 519.61, ALogP 4.74, HBA 6, HBD 0, PSA 80.56, QED 0.33
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)NC1CN(c3cccnc3)C1)C2
InChIKey: NBNYOARIZPPLRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 323.4, ALogP 2.01, HBA 4, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
InChIKey: LQJPEVBILKJFKR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 552.61, ALogP 4.71, HBA 8, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
InChIKey: ONNLRDYEHSIWHB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 354.84, ALogP 4.68, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccccc2)cc1)C(C)(C)C
InChIKey: VPJUHIGPCQYUCO-XPWALMASSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 451.57, ALogP 2.48, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C(=O)CCOCC#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: DUEGKYWYMGQGDW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 744.77, ALogP 2.24, HBA 11, HBD 3, PSA 196.23, QED 0.12
Compound (SMILES): CC(C)N1C(=O)/C(=C\c2ccc3[nH]cnc3c2)c2c(Br)cccc21
InChIKey: YCPISPVIBOCCIA-JYRVWZFOSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 > 69000 nM (pChEMBL 4.160999774932861)
Descriptors: MW 382.26, ALogP 4.62, HBA 2, HBD 1, PSA 48.99, QED 0.66
Compound (SMILES): CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(Cc4nc5c(C(N)=O)cccc5[nH]4)cc3)cc21
InChIKey: CHXQYSSALOBPEV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 70 mins by HT universal chemiluminescent assay
Measurement: IC50 = 15.24 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.66, ALogP 4.52, HBA 6, HBD 4, PSA 151.55, QED 0.21
Compound (SMILES): COc1cccc(COc2c(OC)ccc3c(=O)n(C)ccc23)c1
InChIKey: DSTUVBOFXYZFGD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor assessed as inhibition constant
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 325.36, ALogP 3.13, HBA 5, HBD 0, PSA 49.69, QED 0.72
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(CNC(=O)c3cc4cnccc4[nH]3)cc1)c1nnc(C)n1-2
InChIKey: HPYBEXBONKOXPF-NDEPHWFRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 663.21, ALogP 6.31, HBA 8, HBD 3, PSA 129.95, QED 0.18
Compound (SMILES): COc1ccc(-n2c(=O)cc(N)c3cnc(Nc4cc5c(cc4OC)CCN(C)C5)nc32)cc1
InChIKey: REIIYOKRRNWQLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 458.52, ALogP 3.11, HBA 9, HBD 2, PSA 107.53, QED 0.47
Compound (SMILES): O=P1(O)Oc2c(-c3ccsc3)cc3ccccc3c2-c2c(c(-c3ccsc3)cc3ccccc23)O1
InChIKey: MMFCMZAWCJQSOI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.55, ALogP 8.99, HBA 5, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1ncc[nH]1
InChIKey: NUBPTXOKOQSLHZ-XFXZXTDPSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 305.29, ALogP 2.73, HBA 4, HBD 2, PSA 87.99, QED 0.58
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCC[C@@H]2NC(=O)c2cc(=O)[nH]c3c(F)cccc23)CC1
InChIKey: FZNWILPXXNKETO-YADHBBJMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 629.49, ALogP 3.88, HBA 7, HBD 3, PSA 140.68, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: ZQNJEDVPJWBLKO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.6, ALogP 3.44, HBA 8, HBD 2, PSA 135.68, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c[n+](C(C)CO)c1ccc(F)cc21.[Br-]
InChIKey: MGCGOMKDYHWIBY-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.98, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): CC(C)(C(=O)O)c1cccc(CC(O)CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: UQBOYIWIVMIHGS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 57.23 nM (pChEMBL 7.239999771118164)
Descriptors: MW 531.1, ALogP 5.7, HBA 4, HBD 2, PSA 73.66, QED 0.43
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cnc4nc3Nc3ccc(C#N)c(c3)OC/C=C\CN4)cc2)CC1
InChIKey: QNKFAXRCZUFWGQ-IHWYPQMZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 510.6, ALogP 3.45, HBA 9, HBD 3, PSA 118.44, QED 0.45
Compound (SMILES): CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: WLNWEOWTCBAHCC-NDKUEENFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 615.5, ALogP 4.81, HBA 9, HBD 3, PSA 109.23, QED 0.15
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: OYYVXZDQIZNZGA-HNPKZZEHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)C3CCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: ZYDQGVJVHQKZLR-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 558.71, ALogP 5.64, HBA 8, HBD 3, PSA 118.13, QED 0.25
Compound (SMILES): O=c1cc(CNCCO)nc(Nc2cccc(O)c2)[nH]1
InChIKey: JJFVUSQMAJLJFN-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 276.3, ALogP 0.3, HBA 6, HBD 5, PSA 110.27, QED 0.49
Compound (SMILES): CCCC(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: GGLWIFQUSKWUCW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.37, ALogP 2.64, HBA 4, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c1
InChIKey: PWMFUYVZULEMTE-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.37, ALogP 3.16, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): O=C(O)CC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: HYHHOANORHXVRA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 125.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.92, ALogP 3.57, HBA 4, HBD 2, PSA 73.66, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCC3CCNCC3)c2n1
InChIKey: FVWYOWIGSFIIKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.02, ALogP 4.91, HBA 7, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C2\C(=O)Nc3ccccc32)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: YDPHZWHPEXBVMH-APFPQQRPSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.47, ALogP 1.89, HBA 6, HBD 2, PSA 121.93, QED 0.73
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: JDMLGGWPFXTSNK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 752.02, ALogP 11.03, HBA 8, HBD 4, PSA 142.62, QED 0.04
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)Nc2nc3ccccc3s2)s1.O=C(O)C(F)(F)F
InChIKey: UAXDUSMWHKYSQH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.69, ALogP 6.27, HBA 7, HBD 1, PSA 76.88, QED 0.27