lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc([C@H]2CC[C@@H](N3CCN(Cc4ccccn4)CC3)CC2)cc1
InChIKey: VJFHPQIITGJXST-GRGXKFILSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 335.5, ALogP 3.93, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2CCN1CCCC1
InChIKey: FWCABKUOZIGAQY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 512.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 567.57, ALogP 3.5, HBA 8, HBD 2, PSA 122.37, QED 0.35
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(Cl)cc3)nn2)cc1F
InChIKey: DGQJJSIKZUCMBQ-QVNYQEOOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 50.06 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.8, ALogP 3.84, HBA 4, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ARBIWOBPWZCEPJ-AAPYZVCASA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 1758.03
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3nc(C4CCOCC4)no3)c2)C2(C)CN(C)C2)cc1
InChIKey: TYZJUKKKQQGWFK-NDEPHWFRSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 461.61, ALogP 4.94, HBA 6, HBD 1, PSA 71.62, QED 0.56
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: ZAWQISNPDMQAOJ-KNTDDGRESA-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 = 32.73 nM (pChEMBL 7.489999771118164)
Descriptors: MW 606.73, ALogP 6.89, HBA 8, HBD 2, PSA 118.57, QED 0.19
Compound (SMILES): O=C(Cc1ccc(Cl)c(COc2ccccc2)c1)c1cccc(C(F)(F)F)c1
InChIKey: GMWYLHGVNQWMLO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.82, ALogP 6.36, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): COc1cccc(COc2cc(/C=C3\SC(Nc4ccc(S(N)(=O)=O)cc4)=NC3=O)ccc2OC)c1
InChIKey: ZRJDQXWXRGGUSL-UCQKPKSFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by luciferase reporter gene assay
Measurement: EC50 = 22680 nM (pChEMBL 4.639999866485596)
Descriptors: MW 525.61, ALogP 4.01, HBA 8, HBD 2, PSA 129.31, QED 0.42
Compound (SMILES): Cc1[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C
InChIKey: WNEDTUFSYUEAFZ-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.5, ALogP 3.96, HBA 5, HBD 2, PSA 103.45, QED 0.65
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCN(c2ccc(-c3c[nH]c(=O)[nH]c3=O)nn2)CC1
InChIKey: ODFOQTUPQNKKDJ-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 by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 591.67, ALogP 3.8, HBA 9, HBD 2, PSA 129.33, QED 0.26
Compound (SMILES): c1cc(-c2ccc(Oc3ccc(CN4CCCC4)nc3)nc2)[nH]n1
InChIKey: PMEPHEPWKPHPON-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 321.38, ALogP 3.25, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): Ic1ccc(Nc2nc3ccccc3c3[nH]c(-c4ccccc4)nc23)cc1
InChIKey: VZSHMDYVZBBIAM-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 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 462.29, ALogP 6.13, HBA 3, HBD 2, PSA 53.6, QED 0.32
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: DMMDLLNJWIXDBF-KCJUWKMLSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.33, ALogP -0.23, HBA 7, HBD 3, PSA 154.31, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: RVBIBDGDUFYRME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 329.79, ALogP 3.12, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ncnc2[nH]ccc12)c1nccs1
InChIKey: XHPKOEVEHZWPCE-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 391.46, ALogP 2.41, HBA 8, HBD 2, PSA 95.75, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(O[C@H]3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: DFGYFXJMFRWQGT-SFHVURJKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 88.03 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.52, ALogP 2.95, HBA 8, HBD 3, PSA 105.47, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)F)cc2)cc1
InChIKey: QJYDUOARWBRQNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.45, ALogP 0.89, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CC(c1nc(-c2ccc(-c3ccc(C(=O)O)s3)cc2)no1)c1cccc2ccccc12
InChIKey: MJPYWXVQKSLPLT-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.5, ALogP 6.47, HBA 5, HBD 1, PSA 76.22, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: OJHDAMCSJCRWSK-KMKOMSMNSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 271.28, ALogP 1.92, HBA 4, HBD 2, PSA 76.24, QED 0.84
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OC[C@@H]2CCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: LVRXKANVLQJEAI-XRLNRYFPSA-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 810.95, ALogP 5.56, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OCCn2nnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: YTNHGYBGRLTMDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 445.46, ALogP 3.5, HBA 8, HBD 1, PSA 99.75, QED 0.52
Compound (SMILES): COc1csc(C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c1
InChIKey: KYRHBQMYDZIQSB-RZNTYIFUSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.4, ALogP 3.22, HBA 5, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)C(=O)C(=O)C2=C3OC(C)C2)cc1
InChIKey: LZGQLQBGLDTPQC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to N-terminal his tagged recombinant human STAT3 expressed in insect cells assessed as dissociation constant by biolayer interferometry assay
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.37, ALogP 3.86, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): CCCNNC(=O)CCNC(=O)/C=C/c1cccnc1
InChIKey: ATWKXQVZZQQUCD-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 0.63, HBA 4, HBD 3, PSA 83.12, QED 0.37
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O
InChIKey: WFEICHCOMPPWEZ-XUJVJEKNSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 490.48, ALogP -2.19, HBA 9, HBD 6, PSA 228.05, QED 0.19
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@@H]1NC(=O)[C@H](Cc2cncn2CCCCCCCCc2ccccc2)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: QCRJOZUOMXHCMP-XSBYXYHJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to PLK1 PBD (unknown origin) by ITC method
Measurement: Kd = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 2750.27
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(C(F)(F)F)c3)ncc21
InChIKey: NYIYOLAAKKYSIE-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 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 376.38, ALogP 4.61, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): Cc1cccc(-c2nc(NC(=S)[C@H](N)CC(C)C)sc2-c2ccc3ncnn3c2)n1
InChIKey: AWQJPZQNQQBSPB-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.6, ALogP 4.34, HBA 8, HBD 2, PSA 94.02, QED 0.43
Compound (SMILES): COc1cccc(COc2ccc(/C=C3\SC(Nc4ccc(S(N)(=O)=O)cc4)=NC3=O)cc2OC)c1
InChIKey: RXHAVBFDSNDXKQ-UCQKPKSFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.61, ALogP 4.01, HBA 8, HBD 2, PSA 129.31, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XQRYZZKMTAWSNU-CMDAFTHHSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1845.07
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: XWOSUWKVSYEKEE-MDAYSTJASA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 2559.98
Compound (SMILES): CN(C(=O)NCCC1CCCCC1)c1ccc2nnsc2c1
InChIKey: CHMIBPNHWZTHCW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of full-length PRMT3 (unknown origin) using SGRGKGGKGLGKGGAKRHRKVLRD as substrate incubated for 60 mins in presence of SAM by Topcount scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.45, ALogP 3.81, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCNc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: AMZKCKHNNRHHQC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 351.38, ALogP 2.97, HBA 5, HBD 1, PSA 52.83, QED 0.72
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)Nc3ccccc3C)cn(CC(=O)NCCc3ccc(Cl)cc3)c2n1
InChIKey: MHWYNKRUOUJREV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 488.98, ALogP 4.28, HBA 5, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): CCCNC(=O)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: RJYZZHZHMUPNEH-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 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 513.6, ALogP 2.76, HBA 8, HBD 3, PSA 118.74, QED 0.28
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(OCc3ccccc3)CC2)c(C)c1
InChIKey: JEXPBFYDGNZHOA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.59, ALogP 5.5, HBA 7, HBD 1, PSA 70.31, QED 0.38
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIKey: NXFZWHWEPBBWKU-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.45, ALogP 1.95, HBA 9, HBD 1, PSA 108.39, QED 0.7
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: FUCFCQJDVXDRBH-DTJSJNLJSA-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 = 3618 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1030.06
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C1CCCC1)[C@@H](C)O)C1CCCC1
InChIKey: MQOPWNUKHLXCDC-HPQLBRKRSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 695.77, ALogP -2.75, HBA 10, HBD 9, PSA 292.29, QED 0.07
Compound (SMILES): COc1cc(C(=O)N2CCC[C@H]2c2noc(-c3ccccc3OC(F)(F)F)n2)c(-n2nccn2)cc1C
InChIKey: MZISTCJNJATLBB-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: In Vitro Assay: Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH: water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/L and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/L and 20 mM HEPES. On the day of the assay, 50 uL of staining buffer (HBSS containing 1% FCS, 20 mM HEPES, NaHCO3: 0.375 g/L, 5 mM probenecid (Sigma) and 3 uM of the fluorescent calcium indicator fluo-4 AM (1 mM stock solution in DMSO, containing 10% pluronic) is added to each well. The 384-well cell-plates are incubated for 50 min at 37° C. in 5% CO2 followed by equilibration at rt for 30 min before measurement.Within the Fluorescent Imaging Plate Reader (FLIPR Tetra, Molecular Devices), antagonists are added to the plate in a volume of 10 uL/well, incubated for 120 min and finally 10 uL/well of agonist is added. Fluorescence is measured for each well at 1 second intervals, and the height of each fluorescence peak is compared to the height of the fluorescence peak induced by 3 nM orexin-A with vehicle in place of antagonist. The IC50 value (the concentration of compound needed to inhibit 50% of the agonistic response) is determined and may be normalized using the obtained IC50 value of an on-plate reference compound. Optimized conditions were achieved by adjustment of pipetting speed and cell splitting regime. The calculated IC50 values may fluctuate depending on the daily cellular assay performance. Fluctuations of this kind are known to those skilled in the art. In the case where IC50 values have been determined several times for the same compound, the geometric mean has been given.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 514.46, ALogP 4.51, HBA 9, HBD 0, PSA 108.4, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(C(C)(C)CNC(C)=O)c1n2CCc2ccccc2-1
InChIKey: PSPKEIAHRSYAMF-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 362.47, ALogP 4.29, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccccc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: ALIFIMUKJCHJKG-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1418.54
Compound (SMILES): COCCNC(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: OVAFHXUOPSXQOF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.49, ALogP 3.76, HBA 6, HBD 1, PSA 80.24, QED 0.47
Compound (SMILES): COc1cc(F)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c(Cl)c1
InChIKey: OQDKBZBKHWYBSI-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccncn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIKey: ZCJWHLLDWGICLE-UJTWYAIMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 474.61, ALogP 4.43, HBA 6, HBD 1, PSA 90.57, QED 0.47
Compound (SMILES): N#Cc1cc2[nH]nc(C3CC3)c2c(-c2ccc(OC(F)F)cc2)n1
InChIKey: RKSMJDKPCZVKNE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate assessed as reduction in S-adenosyl-L-methionine formation incubated for 300 mins by RapidFire-Mass Spectrometry analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 326.31, ALogP 3.98, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): O=C(N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)NCCc1ccccc1)c1ccccc1-c1ccccc1
InChIKey: JYRZNLFABAPTEG-BHVANESWSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]-FFRFamide from N-terminal Flag-fused human NPFF1 receptor expressed in CHO cell membranes incubated for 1 hr by Topcount scintillation counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 573.78, ALogP 6.55, HBA 3, HBD 2, PSA 61.44, QED 0.19
Compound (SMILES): O=C(CCCSc1nnnn1-c1ccccc1)N/N=C/c1cccc(O)c1
InChIKey: VCRAASBKBUDLPW-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 382.45, ALogP 2.39, HBA 8, HBD 2, PSA 105.29, QED 0.27
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCCOc2ccccc2)cc1
InChIKey: WBGKELXNQFWHFU-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.47, ALogP 5.1, HBA 4, HBD 0, PSA 36.28, QED 0.4
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: AUCKSFQTSWLDTP-JIMVDJGHSA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cncc(Br)c1
InChIKey: XVAMXYRNYQDFNC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 15.36 nM (pChEMBL 7.809999942779541)
Descriptors: MW 414.22, ALogP 2.46, HBA 8, HBD 2, PSA 124.75, QED 0.53
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-JUFRVMORSA-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 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 824.97, ALogP 5.95, HBA 10, HBD 6, PSA 173.45, QED 0.04
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: NOWPZZTUHQEXDJ-ZDUSSCGKSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.27, ALogP 1.64, HBA 5, HBD 4, PSA 133.29, QED 0.43
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1I
InChIKey: LODYWSQSRQMSOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 347.2, ALogP 2.78, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: FCGSCOWRELMWIJ-OELSDGMISA-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 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1349.51
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: CSLQLGSEIRMSEY-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 by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 804.41, ALogP 7.7, HBA 8, HBD 1, PSA 129.2, QED 0.14
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cccn1Cc1ccco1
InChIKey: VMWLBNUSQZOMGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.73, ALogP 4.01, HBA 3, HBD 0, PSA 35.14, QED 0.68
Compound (SMILES): CN1CCC2=C1C1C(=O)NC(c3ccccc3)=NC1S2
InChIKey: HLMCOCZPXZNLHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 285.37, ALogP 1.8, HBA 4, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): Cc1cc(C2(C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)C(N)=O)CC2)on1
InChIKey: OBKAPFITVZAVKX-ZLNRFVROSA-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 502.57, ALogP 1.86, HBA 6, HBD 3, PSA 138.76, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: FOSRYHVNSRYEFR-VOQSQWAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 986.27, ALogP 3.38, HBA 10, HBD 8, PSA 255.31, QED 0.04
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)[C@H](N)CC(C)C)sc2-c2ccc3ncnn3c2)n1
InChIKey: DXIJBYZTPNOHMX-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 421.53, ALogP 3.54, HBA 8, HBD 2, PSA 111.09, QED 0.49
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3C#N)ncc21
InChIKey: JXBBZWVWNGNYJG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.47, HBA 6, HBD 1, PSA 75.64, QED 0.8
Compound (SMILES): Oc1noc2cccc(Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: MFXZDRFORWOPGT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.33, ALogP 5.96, HBA 4, HBD 2, PSA 58.29, QED 0.47
Compound (SMILES): c1cc(-c2ccc3nccn3c2)ccn1
InChIKey: NAMVLAMKNUHHCR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 195.22, ALogP 2.4, HBA 3, HBD 0, PSA 30.19, QED 0.6
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(Br)cc1)c1cc2ccccc2oc1=O
InChIKey: HHZVNWJNWFJKCB-SRZZPIQSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.3, ALogP 4.27, HBA 4, HBD 2, PSA 66.63, QED 0.29
Compound (SMILES): CCOc1cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1
InChIKey: RATYOANKPNDVGM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 346.29, ALogP 2.39, HBA 8, HBD 5, PSA 140.59, QED 0.46
Compound (SMILES): CCc1cc(OC)c(C2CCCNC2)cc1OC
InChIKey: VTHHVNHZPRDGJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 249.35, ALogP 2.73, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIKey: BWTOWBOMDHKCDB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 754.24, ALogP 6.72, HBA 10, HBD 2, PSA 152.29, QED 0.16
Compound (SMILES): CC(C)Oc1nc2nc([C@@]34CC[C@@](C)(C3)OC4)cn2cc1C(=O)Nc1cccn([C@H]2C[C@H]2F)c1=O
InChIKey: BQWJRRHYDCRKIR-LSRSIBRKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 481.53, ALogP 3.42, HBA 8, HBD 1, PSA 99.75, QED 0.58
Compound (SMILES): CCC(=O)Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: NYCJKWMIONEIHG-XYOKQWHBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.35, ALogP 3.27, HBA 4, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): CC(C)n1cnnc1-c1cccc(-n2ccc3ccc(-n4cnc(C5CC5)c4)cc3c2=O)n1
InChIKey: UQINUDUJIANJLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 437.51, ALogP 4.29, HBA 8, HBD 0, PSA 83.42, QED 0.41
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccc(Cl)cn4)nc3N)cc2)CC1
InChIKey: WQBHPDOLPZWZOH-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 425.92, ALogP 2.79, HBA 8, HBD 1, PSA 93.17, QED 0.69
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)C1CCCC1
InChIKey: JVLVOOJWAOUHBY-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 = 15080 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.55, ALogP 4.69, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): CN(C)C(=O)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: IFINMXJTXCJNRA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 470.54, ALogP 2.57, HBA 8, HBD 1, PSA 113.48, QED 0.49
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(C#N)c4)CC3)c12
InChIKey: JMEJQLWHSGYTKS-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 358.41, ALogP 3.46, HBA 4, HBD 2, PSA 97.7, QED 0.73
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3cccs3)nc2[nH]1
InChIKey: GINSISHQZZKKDM-UHFFFAOYSA-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 297.39, ALogP 3.21, HBA 5, HBD 2, PSA 80.48, QED 0.57
Compound (SMILES): COc1cccc(Cn2ccn(C)c2=S)c1
InChIKey: OKJIRUGSSNOIRQ-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of LPO (unknown origin)-mediated L-tyrosine nitration incubated for 20 mins in presence of H2O2 and sodium nitrite by RP-HPLC analysis
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 234.32, ALogP 2.61, HBA 4, HBD 0, PSA 19.09, QED 0.76
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccccc3Cl)c2)n1
InChIKey: GTROSQKUUGFAQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 459.36, ALogP 4.92, HBA 7, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): O=C(NCc1ccc(O)cc1)c1cccn1Cc1ccc(F)cc1
InChIKey: INOHHWVNGKMKOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.31, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): CCCCCOC(=O)ONC(=O)C(CC)c1ccccc1
InChIKey: SHOTXXHLTQYDGT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 35270 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.36, ALogP 3.55, HBA 4, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): CC(N)C1CCC2(CCCCC2)CC1
InChIKey: KPRBMYDHRWNYJD-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus A/Udorn/72 matrix protein 2 expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.35, ALogP 3.47, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCSc4ccc(F)cc4)CC[C@@H]32)N1
InChIKey: ZXJMTMADGFPGGW-ICSRJNTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.52, ALogP 3.94, HBA 4, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CC(C)c1ccc(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: RCLARCLPTIUJGB-LJAQVGFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.17, ALogP 6.51, HBA 4, HBD 5, PSA 122.76, QED 0.05
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccccc1OCc1cn(Cc2ccc(Br)cc2)nn1
InChIKey: VDQLDHSSAHDQOQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of C-terminal His-tagged truncated form of human tyrosinase using L-DOPA as substrate by spectrophotometric assay
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 498.36, ALogP 2.58, HBA 7, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)c2cccc(C(F)F)n2)cn2cc(C3CCOCC3)nc12
InChIKey: RHRJEXPGZLNELS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.4, ALogP 4.12, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3cccc4ccccc34)n2)cc1NCc1ccc(C(=O)O)cc1
InChIKey: GCKLQIJGZNRTLY-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.54, ALogP 6.66, HBA 5, HBD 2, PSA 88.25, QED 0.28
Compound (SMILES): CC(=O)c1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2
InChIKey: HOLBLAPVADCGGS-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 253.26, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.64
Compound (SMILES): COc1cc2ncnc(N3CCN(C)CC3)c2cc1OC
InChIKey: ULBUABJAUQKQMH-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 and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.35, ALogP 1.4, HBA 6, HBD 0, PSA 50.72, QED 0.85
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cccc(Cl)c1
InChIKey: RHVMTCMWMCPGJY-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 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 416.87, ALogP 4.26, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1SCCN(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: YKSMDIUBRWDDEV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 586.69, ALogP 2.22, HBA 13, HBD 4, PSA 168.44, QED 0.19
Compound (SMILES): O=C(OC[C@@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: TYQHGVIOSQMKLI-RXMWSQQWSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.56, ALogP 2.63, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): O=C(OC1CNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: SPORLXJQFWKHJH-XEUUEJNQSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.5, ALogP 1.99, HBA 5, HBD 3, PSA 77.59, QED 0.68
Compound (SMILES): Cc1ccc(Oc2sc(C(=O)O)cc2NC(=O)c2cnc(C)cn2)cn1
InChIKey: RDEXJHBBYBFIFD-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 370.39, ALogP 3.29, HBA 7, HBD 2, PSA 114.3, QED 0.71