lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2[nH]c3cc(F)c(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: MFBSGNLSOOTPMO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 351.47, ALogP 5.27, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: ZKQWBIBGYRHIPV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 39.24 nM (pChEMBL 7.409999847412109)
Descriptors: MW 527.63, ALogP 3.95, HBA 8, HBD 2, PSA 106.11, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccc(O)cc1O)CO2
InChIKey: RFVKPPWNEHMWOF-FBHDLOMBSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by luciferase assay
Measurement: IC50 = 9725 nM (pChEMBL 5.010000228881836)
Descriptors: MW 370.41, ALogP 2.69, HBA 6, HBD 3, PSA 100.38, QED 0.57
Compound (SMILES): CC(=O)N1N=C(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccc(F)cc1
InChIKey: LEMJSYMGTTYKTD-RDYGGXDKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of SRD5A2 in HEK293 incubated for 60 mins by thin layer chromatography
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 476.64, ALogP 6.34, HBA 3, HBD 1, PSA 52.9, QED 0.51
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4cc(OC)cc(OC)c4)cc23)cc(OC)c1
InChIKey: DXJLEIVEYFLNDY-AATRIKPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 484.5, ALogP 6.41, HBA 7, HBD 0, PSA 80.27, QED 0.25
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H](/C(F)=N/[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: PDSKRTMLMIXJJM-BZLUTGLESA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of human DPP3 using Arg-Arg-2-naphthylamide as substrate assessed as reduction in release of 2-naphthylamine preincubated for 10 mins followed by substrate addition and measured for 30 mins by fluorescence based analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 648.78, ALogP 3.37, HBA 6, HBD 5, PSA 169.98, QED 0.17
Compound (SMILES): CN(Cc1ccon1)Cc1cc(-c2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: JLGFQDAIXIWDPE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.85, ALogP 4.88, HBA 5, HBD 1, PSA 62.39, QED 0.54
Compound (SMILES): COCC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc(C(=O)NN)n2)cn1
InChIKey: RUKBWFMYENMTDV-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.39, ALogP 1.39, HBA 7, HBD 3, PSA 132.12, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CC[C@@H](NC(=O)C4CC4)C3)n[nH]2)cc1OC
InChIKey: IMDFVOFHYPDDQV-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 384.44, ALogP 1.83, HBA 5, HBD 2, PSA 96.55, QED 0.79
Compound (SMILES): O=C1OC(Cc2ccc(C(F)(F)F)cc2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: UAGVMICYRSNYFK-NNJIEVJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 377.36, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): C[C@H](CCC(=O)N1CC[C@@H](Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CKKWXWLOUKJFEJ-RJIYWHDJSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 663.75
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: XZINBWWCZGRBRS-VHPPFZBMSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1179.08
Compound (SMILES): Nn1c(-c2ccc(Br)cc2)n[nH]c1=S
InChIKey: IGIGQDMDHXLNRL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 271.14, ALogP 2.08, HBA 4, HBD 2, PSA 59.63, QED 0.62
Compound (SMILES): CC(=O)NC[C@@H](C)Oc1ccc2ncc(-c3cc4ccc(O)cc4o3)n2n1
InChIKey: UMMWOVSZRFTRPV-LLVKDONJSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (unknown origin) using Ahx-IKKRKLTRRKSLKG-NH2 peptide as substrate
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 366.38, ALogP 2.75, HBA 7, HBD 2, PSA 101.89, QED 0.56
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/C=C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: COCNWRRMGOKWBV-KQQUZDAGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Ki = 645.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.44, ALogP 4.21, HBA 3, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): CC(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1cccc(Cl)c1
InChIKey: SEPKTDPAERLPET-IHPCNDPISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 509.99, ALogP 2.12, HBA 7, HBD 3, PSA 139.9, QED 0.37
Compound (SMILES): CC(C)[C@@H]1CNC(=O)c2cc(N3CCOCC3)nn21
InChIKey: BMTIXSYWLFRECZ-NSHDSACASA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 264.33, ALogP 0.66, HBA 5, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: FQZLSHLEYQRERE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 454.57, ALogP 3.7, HBA 4, HBD 1, PSA 61.34, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LBJCFYRWIGIUNI-KQFASMHKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as cAMP release incubated for 20 min by HTRF analysis
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 4704.26
Compound (SMILES): COc1ccc(NC(=O)N2CCc3c(sc(NC(=O)c4cnn(C)c4)c3C#N)C2)cc1
InChIKey: WVYHDFDOBCBKGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.5, ALogP 3.2, HBA 7, HBD 2, PSA 112.28, QED 0.65
Compound (SMILES): CCN1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C)c2C1=O
InChIKey: DGGZIRYFUXUEIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 390.45, ALogP 2.15, HBA 6, HBD 2, PSA 105.62, QED 0.71
Compound (SMILES): COc1ccc(CN2C[C@@H]3OCc4c(-c5ccccc5F)nnn4[C@H]3C2)cn1
InChIKey: DFXPKDVTVWXDDK-WMZOPIPTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 381.41, ALogP 2.44, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): Fc1ccc2[nH]cc(CNCC3(N4CCC(F)C4)COC3)c2c1
InChIKey: RNHPSRLXONDBGQ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 321.37, ALogP 2.21, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(C(=O)Cc3ccccc3)CC2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: KVPGYHGZPGLHSI-CUYJMHBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 554.69, ALogP 2.35, HBA 6, HBD 3, PSA 133.91, QED 0.36
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cccc(Cl)c2)n1
InChIKey: LUYFMJAPJIUXRA-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.9, ALogP 2.3, HBA 10, HBD 3, PSA 131.34, QED 0.33
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C(C)(C)C)cc1
InChIKey: JGKXAVJTPQOZET-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 490.65, ALogP 4.6, HBA 8, HBD 1, PSA 103.18, QED 0.52
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)C1(c2ccccc2)CC1(F)F
InChIKey: LTHRPAUWMGWLEQ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 339.35, ALogP 3.79, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccc(F)c(C)c3)C2)cc1F
InChIKey: DICPGMOKBHQFRK-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 361.43, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cccnc3)c(CN[C@@H](CCO)C(=O)O)cc2Cl)c1
InChIKey: KEKMEGLVJADDAA-UVTBUIGASA-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 interaction (unknown origin) by HTRF binding assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 949.88, ALogP 8.4, HBA 12, HBD 6, PSA 212.72, QED 0.03
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(F)c1
InChIKey: AJSPROYBIHUBGZ-LGMDPLHJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.4, ALogP 5.1, HBA 4, HBD 2, PSA 82.35, QED 0.41
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccccc4)C[C@H]2CCC(=O)N13
InChIKey: XJYVCBMQCHHPSW-QWFCFKBJSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium tuberculosis recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 328.46, ALogP 2.88, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CS4)c2n1
InChIKey: NWDCVIJLQIDCBY-ULQDDVLXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 522.59, ALogP 2.38, HBA 10, HBD 2, PSA 127.68, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4ccsc4c3)cc2)[C@H]1NC(C)=O
InChIKey: IGIHODHYJOCGTG-ZRRKCSAHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 167.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 506.67, ALogP 5.52, HBA 5, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): CCOc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
InChIKey: LZAAIKZDZIQENI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 572.73, ALogP 7.35, HBA 6, HBD 0, PSA 81.35, QED 0.28
Compound (SMILES): COc1cc([C@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: PHHIEOZUONPPQY-FSTIDGNVSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L by methyltransferase-Glo Bioluminescent assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.52, ALogP 0.74, HBA 10, HBD 6, PSA 158.3, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HUAZIQKZKFNJLA-YSEMLTDISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 986.16, ALogP 0.63, HBA 12, HBD 8, PSA 335.9, QED 0.05
Compound (SMILES): O=S(=O)(N[C@H](CO)Cc1ccc(O)cc1)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: WLAVVBNYUOQVLD-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.49, ALogP 2.82, HBA 5, HBD 4, PSA 115.31, QED 0.36
Compound (SMILES): Cc1cc(C)c(C[n+]2cn(CCCN3C(=O)c4ccccc4C3=O)c3ccccc32)c(C)c1.[Cl-]
InChIKey: RYVJCSLQFBCEGR-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 346.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.55, ALogP 4.59, HBA 3, HBD 0, PSA 46.19, QED 0.33
Compound (SMILES): CCCCCCNC(=O)Nc1cc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O
InChIKey: QMDKLDFBCDQOFZ-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.45, ALogP 4.72, HBA 5, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): C#CCN(C)CCCOc1ccc(NC(=O)CCCCCCC(=O)NO)cc1Cl
InChIKey: YZQSYKHLPBHLSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) expressed in mouse GL26 cells using 14C 5-hydroxytryptamine as substrate pre-incubated for 20 mins followed by substrate addition measured after 20 mins by liquid scintillation spectroscopy
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.94, ALogP 3.46, HBA 5, HBD 3, PSA 90.9, QED 0.18
Compound (SMILES): Cc1csc2nc(Cl)nc(NCc3ccc(O)cc3)c12
InChIKey: PMKDNYIAXGCHEA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 305.79, ALogP 3.97, HBA 5, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCCc4ccncc4)c3)cc2)cc(C)c1Cl
InChIKey: XMBWBGFPDGLWAW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 745.64, ALogP 7.88, HBA 10, HBD 2, PSA 158.35, QED 0.09
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)cc1
InChIKey: YEEQWZJTQYWXKQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.27, ALogP 4.1, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: FNCLKJPMEFPXOR-QFACEVIFSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human C-terminal domain of Galectin-9 assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 533.33, ALogP 2.29, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccc(Cl)cc1
InChIKey: UTMCDQWKWCBXGM-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 327.81, ALogP 1.34, HBA 4, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): COc1cccc(CC(=O)Nc2cccc(O)c2)c1
InChIKey: IMXCJUMPBGBQGT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 2.58, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: WHEOROSMGIWJSB-XMMPIXPASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.55, ALogP 4.82, HBA 6, HBD 2, PSA 89.86, QED 0.46
Compound (SMILES): C#Cc1cncc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)c1
InChIKey: NHHFTLUKVYAYDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 336.36, ALogP 2.17, HBA 6, HBD 1, PSA 82.51, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: XJLZXUAMAOFTAO-LCXINAFSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.67, ALogP 1.89, HBA 5, HBD 4, PSA 133.47, QED 0.28
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(N2CCOCC2)cc1Cl
InChIKey: RKABGPCQGKSYEG-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition Assay: The present invention provides a novel class of demethylase FTO inhibitors which inhibit FTO protein activity at very low concentration (typically IC50 values is below 30 μM).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.23, ALogP 4.27, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3n(c2-c2ccnc(Nc4ccc(N5CCOCC5)cc4)n2)CCS3)c1
InChIKey: VPSPBDWFZHKYBM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in baculovirus expression system using CAGAGAIETDKEYYTVKD as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 589.72, ALogP 5.87, HBA 9, HBD 2, PSA 97.2, QED 0.23
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)c(Cl)c1
InChIKey: NGJQYQBMVLBYEG-HNNXBMFYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.85, ALogP 1.45, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CN(C1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1)c1ccccc1
InChIKey: NAYXGFSGXGZZCZ-ZROIWOOFSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.34, ALogP 2.38, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc3oc4ccccc4c23)c1)P(=O)(O)O
InChIKey: RPSNFUUAMLPYFI-UHFFFAOYSA-N
Target: Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60472
Assay: Inhibition of Escherichia coli UPPS
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 448.3, ALogP 3.8, HBA 4, HBD 5, PSA 148.43, QED 0.29
Compound (SMILES): OC1CCC(C(F)(F)CC2c3c(F)cccc3-c3cncn32)CC1
InChIKey: UNSORNINUVZBRF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 336.36, ALogP 4.17, HBA 3, HBD 1, PSA 38.05, QED 0.91
Compound (SMILES): Cn1ccc(-c2onc(-c3c(Cl)cccc3C(F)(F)F)c2COc2ccc(C(=O)O)cc2)c1
InChIKey: XQSIJYWHJXLYDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.84, ALogP 6.3, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): O=C(CO)Nc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: CJQSYHGIQJMSSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 446.51, ALogP 3.79, HBA 6, HBD 4, PSA 112.58, QED 0.44
Compound (SMILES): Oc1ccc(Oc2ccccc2Cl)c(-c2nnn[nH]2)c1
InChIKey: GVHWWWYNDRLVMD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.69, ALogP 3.02, HBA 5, HBD 2, PSA 83.92, QED 0.77
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5nccs5)nc43)CC2)c(F)c1
InChIKey: IQWGGVNTARNMKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells incubated for 60 mins and measured by by scintillation counting assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 568.64, ALogP 1.47, HBA 14, HBD 1, PSA 133.86, QED 0.26
Compound (SMILES): Nc1nc(Nc2ccco2)nc2sc(Cc3cccnc3)nc12
InChIKey: JQEUVIGFWWXQIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 324.37, ALogP 2.99, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): Cc1cc(Br)c(F)cc1[C@H]1C[C@H]1N
InChIKey: PTHUNDRPMGKZPH-GMSGAONNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 244.11, ALogP 2.71, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2cc3ccccc3o2)cc1OC
InChIKey: PHCDGYQTXVZSOO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.46, ALogP 3.7, HBA 5, HBD 1, PSA 63.94, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(C)c(Oc3cc(N)nc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc1
InChIKey: YBCUOXTUKASZBV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.5, ALogP 6.06, HBA 6, HBD 2, PSA 96.85, QED 0.41
Compound (SMILES): CCOC(=O)c1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)C(C)(C)CCC[C@@H]2c1ccc(-c2cc(F)ccc2OC(F)F)c[n+]1[O-]
InChIKey: QLSFDQRFSHVTNM-JOCHJYFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 681.67, ALogP 6.75, HBA 8, HBD 3, PSA 158.58, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2cc(C)cc(C)c2)cc1
InChIKey: YHFFMFQOJUSMLU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 363.42, ALogP 3.81, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): CCO[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21.[Cl-]
InChIKey: LMPBSQPFNJARHJ-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 319.43, ALogP 3.81, HBA 2, HBD 0, PSA 16.35, QED 0.66
Compound (SMILES): COc1ccccc1-c1cccc(C(=O)N[C@H](CN)c2ccccc2)c1.Cl
InChIKey: BVVSIGGKVYVDTK-VEIFNGETSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 346.43, ALogP 3.79, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): O=C1OC(c2ccsc2)(c2cccc(Nc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: FGGVZLMILAHJIQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 525.03, ALogP 7.43, HBA 7, HBD 2, PSA 71.45, QED 0.26
Compound (SMILES): Cc1cccc2c(CNCC3(N4CCCC4)COC3)c[nH]c12
InChIKey: PMQDWDIYBSIPSN-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.42, ALogP 2.43, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)s1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: BKBMWCUWNGTJNR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 167.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 596.55, ALogP 6.38, HBA 7, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(Nc3ccccc3)n2)cc1
InChIKey: FQGJJTLZMYEHRS-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 504.53, ALogP 3.18, HBA 11, HBD 4, PSA 165.74, QED 0.21
Compound (SMILES): COCCN1CCN(CCn2ccc(Nc3ncc4c(n3)C(C)Cc3nn(C)c(-c5ccccc5)c3-4)n2)CC1
InChIKey: KUQOZTZPJMJBMT-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin)
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 527.68, ALogP 3.41, HBA 10, HBD 1, PSA 89.16, QED 0.35
Compound (SMILES): Cc1[nH]nc(-c2ccc(OCc3nnn[nH]3)cc2O)c1Oc1ccc(Cl)cc1Cl
InChIKey: RZGVUGDKIXTIMM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor (unknown origin) expressed in cells assessed as blockade of LPA-induced calcium mobilization measured after 120 secs by Fluo-4 NW dye based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.25, ALogP 4.28, HBA 7, HBD 3, PSA 121.83, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: IFIHLMXOJFHZFN-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.3, ALogP 3.17, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cn1c(CNC(=O)CCCCOc2ccc(C(C)(C)C)cc2)nc2ccccc2c1=O
InChIKey: QQTCPYOFCBPDIX-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 421.54, ALogP 4.1, HBA 5, HBD 1, PSA 73.22, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCN1C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: ZNLFZOQWYGJORW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 436.48, ALogP 1.36, HBA 10, HBD 3, PSA 162.24, QED 0.48
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: LSANYLYYQMSXQA-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.33, ALogP 1.86, HBA 4, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: KPIUSQYHRHFTRT-SFHVURJKSA-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 BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.51, ALogP 1.96, HBA 5, HBD 3, PSA 130.83, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc3c(ccc(=O)n3CCN3CCCCC3)c2)cc1
InChIKey: DHPIMHFFFCMLQJ-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 357.46, ALogP 4.03, HBA 4, HBD 0, PSA 49.03, QED 0.71
Compound (SMILES): Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCC[C@H](N)C3)c2c1
InChIKey: SFOCJVRZYRRPFH-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 4.11, HBA 6, HBD 2, PSA 88.65, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3[nH]c2=O)cc1
InChIKey: OWSJYULSEMTQHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 430.42, ALogP 3.63, HBA 6, HBD 4, PSA 133.41, QED 0.37
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3ccc(C#N)cc3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: PMRMVDOEMJPSPY-NAVWFSHISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 684.65, ALogP 1.96, HBA 15, HBD 1, PSA 212.08, QED 0.2
Compound (SMILES): CCN(C(=O)COc1nc(C)cc(C(F)(F)F)c1C#N)c1cccc(C)c1
InChIKey: KWDRXLKVHBATRD-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.37, ALogP 4.02, HBA 4, HBD 0, PSA 66.22, QED 0.79
Compound (SMILES): CCc1ccc2c(c1)nc(NCCN1CCOCC1)n2Cc1ccccc1
InChIKey: FNAJCXJDFXWREI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.49, ALogP 3.39, HBA 5, HBD 1, PSA 42.32, QED 0.7
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1c[nH]c2ccccc12
InChIKey: SKQKRKDBQBKZJK-MRXNPFEDSA-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 papain-like protease (1564 to 1876 residues) expressed in Escherichia coli BL21 (DE3) using Dabcyl-FTLRGG/APTKV as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 314.43, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.53
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(OC)c(Cl)c2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: CLLLULIXEPKCDW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 554.12, ALogP 5.73, HBA 7, HBD 3, PSA 91.65, QED 0.26
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccoc5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: RMIBYYAYEGBJTJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 176.81 nM (pChEMBL 6.75)
Descriptors: MW 559.07, ALogP 4.2, HBA 9, HBD 2, PSA 115.34, QED 0.31
Compound (SMILES): COC(=O)C1=COC(O)[C@@H]2C(CO)=CC[C@H]12
InChIKey: AZKVWQKMDGGDSV-ZGZNTOLTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 226.23, ALogP -0.05, HBA 5, HBD 2, PSA 75.99, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SWPVZVACCVTLLE-PYISVRNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as cAMP release incubated for 20 min by HTRF analysis
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 5420.14
Compound (SMILES): CNC(=O)c1c(N)n(-c2cc(O)ccc2C)c2nc3ccccc3nc12
InChIKey: ZHDXVZQTZHJWAW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.38, ALogP 2.53, HBA 6, HBD 3, PSA 106.06, QED 0.52
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCCc4cccnc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: SOFQCLBMQDHWPQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 745.64, ALogP 7.88, HBA 10, HBD 2, PSA 158.35, QED 0.09
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CC3)c2C1=O
InChIKey: NUJCKTDPKHDKIU-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 520.62, ALogP 2.56, HBA 8, HBD 2, PSA 139.76, QED 0.49
Compound (SMILES): CCOc1ccc(CN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)CCCCCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN=[N+]=[N-])cc1
InChIKey: LDFRAKLSIJBICO-MXGQMUSSSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1043.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZHPWSEYCGYZOHT-VPZKMCAASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as cAMP release incubated for 20 min by HTRF analysis
Measurement: EC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 5588.28
Compound (SMILES): CCN(C(=O)[C@@H]1CCCN1c1nc(C)cc(C)c1C#N)c1cccc(C)c1
InChIKey: IDIFRIQWDLSJQO-FQEVSTJZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.48, ALogP 3.9, HBA 4, HBD 0, PSA 60.23, QED 0.83