lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N[C@@](c2cccc(Nc3ccc(F)cc3)n2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: KNJPZDROPSTADZ-XIFFEERXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 646.09, ALogP 8.36, HBA 7, HBD 4, PSA 99.17, QED 0.13
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccc(-c4ccsc4)c3)ncc2Cl)c1
InChIKey: OSDVAFDKKPSJHP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 446.89, ALogP 7.36, HBA 5, HBD 2, PSA 49.84, QED 0.34
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: BBYGIAIRAKLQEV-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 358.6
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: ZIJBOKSMUUIGCK-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 449.6, ALogP 4.04, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): CNC1CCN(C(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: JLVUEKVUGINUJP-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.96, ALogP 4.45, HBA 6, HBD 3, PSA 82.18, QED 0.48
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCCn4cc(CO)nn4)s3)cccc2s1
InChIKey: KSSZBACUSMREEJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 117.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 427.51, ALogP 2.24, HBA 8, HBD 3, PSA 123.13, QED 0.42
Compound (SMILES): CC1(NCc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: CJJLAWVMRURPRM-SDNWHVSQSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant his-tagged human HDAC11 using Ac-LeuGlyLys (Ac) AMC substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 19419 nM (pChEMBL 4.710000038146973)
Descriptors: MW 660.61, ALogP 5.63, HBA 8, HBD 5, PSA 145.5, QED 0.08
Compound (SMILES): CSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: BULDSMXGVHSVEQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 11/Bcl-2-related protein A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1/Bim (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.5, ALogP 5.79, HBA 3, HBD 2, PSA 40.71, QED 0.44
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1OC
InChIKey: KVFGSUKCYYMXMW-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 517.55, ALogP 2.55, HBA 8, HBD 5, PSA 163.44, QED 0.29
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCC(O)CC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: DLIPDFFYHGAWQE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 567.52, ALogP 6.88, HBA 6, HBD 2, PSA 79.1, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: KYMVFHAFTDDWKW-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 366.47, ALogP 3.72, HBA 5, HBD 2, PSA 101.03, QED 0.78
Compound (SMILES): CC1(c2c[nH]c(=O)c(=O)[nH]2)COc2ccccc2S1
InChIKey: CKYNNCCALAHSNE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 276.32, ALogP 1.46, HBA 4, HBD 2, PSA 74.95, QED 0.77
Compound (SMILES): Nc1ccccc1NC(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: GCGOKLUEIHSPME-CIEYIMOZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 4305 nM (pChEMBL 5.369999885559082)
Descriptors: MW 348.41, ALogP 2.82, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](NC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: KGGOSMYISLXZHL-VEABSNGSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.38, ALogP -1.09, HBA 6, HBD 9, PSA 176.82, QED 0.18
Compound (SMILES): CCCN(CCCSC)C1CCc2cccc(O)c2C1
InChIKey: GZNLZOHZVWITLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 293.48, ALogP 3.71, HBA 3, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CS)cc1
InChIKey: NIVCBNLRTZSKJW-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 197.26, ALogP 1.56, HBA 3, HBD 2, PSA 38.33, QED 0.72
Compound (SMILES): NNC(=O)c1nc(NCc2ccc(O)cc2)cc(-c2ccccc2)n1
InChIKey: QYLLLDMSNDUFCT-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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 335.37, ALogP 2.06, HBA 6, HBD 4, PSA 113.16, QED 0.32
Compound (SMILES): C=CC[C@H]1CCN2CC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]12
InChIKey: NNJJOEPJCLFCOY-JPAHCMANSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 2050.5
Compound (SMILES): Cc1cc(Cc2nnc(-c3ccccc3)c(-c3ccccc3)n2)n[nH]1
InChIKey: RRIBGTNHYRGCTK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 327.39, ALogP 3.83, HBA 4, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(F)cc3)C(c3ccco3)C2)cc1
InChIKey: AJOIFOSANPRCTO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.46, ALogP 3.78, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: UECNDNPLSBOMTF-LBPRGKRZSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 336.42, ALogP 1.52, HBA 5, HBD 1, PSA 88.18, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2CC2CCCCC2)cc1
InChIKey: BBAXEIDKTUUHRA-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 = 135.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 341.41, ALogP 3.72, HBA 4, HBD 2, PSA 84.22, QED 0.87
Compound (SMILES): O=C(c1cnc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cn1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: YSDCPMVSCPGUAD-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 592.5, ALogP 5.11, HBA 8, HBD 0, PSA 97.48, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccc(N)cc4)cc3)cc2)cc1
InChIKey: JCXDXLUPCZFJKO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 527.67, ALogP 6.69, HBA 6, HBD 3, PSA 99.08, QED 0.2
Compound (SMILES): CC(C)Oc1cc2c(c3c1[C@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: JVINRIYQVPLOFZ-FCHUYYIVSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 604.78, ALogP 7.65, HBA 7, HBD 0, PSA 95.97, QED 0.33
Compound (SMILES): O=C(O)CC1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3I)cc2)SC1=S
InChIKey: ATBVIIULFXJEGF-SXGWCWSVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human N-terminal 6x-His tagged PKM2 expressed Escherichia coli
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 524.36, ALogP 4.59, HBA 6, HBD 1, PSA 80.67, QED 0.2
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(Cl)cc5)c4c3c2)cn1
InChIKey: HLGGCJMCRNKGQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 403.83, ALogP 3.99, HBA 6, HBD 1, PSA 85.69, QED 0.49
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c3c(C(F)(F)F)cc(C)nc3C)cc12
InChIKey: NJKJFKJKSOABDF-IGKWTDBASA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 673.69, ALogP 3.79, HBA 8, HBD 4, PSA 168.58, QED 0.2
Compound (SMILES): CC(N)c1ccc(Nc2nc3c(C(N)=O)cc(F)cc3s2)cc1
InChIKey: RGHKHQZIJWLVAA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.39, ALogP 3.3, HBA 5, HBD 3, PSA 94.03, QED 0.68
Compound (SMILES): COC1(CN[C@H]2CC[C@@H](C(=O)O)CC2)CN(c2ccc(N3C(=O)C(C)(C)c4ncc(Cl)cc4-c4ccc(Cl)cc43)cc2)C1
InChIKey: VXBNWIFVISZVNZ-UHGJSFDGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 623.58, ALogP 6.45, HBA 6, HBD 2, PSA 95, QED 0.31
Compound (SMILES): COc1cc(CCc2cc(-c3nc4cc(F)c(N5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: LCEOGRIPTKTUOV-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 = 22.72 nM (pChEMBL 7.639999866485596)
Descriptors: MW 464.55, ALogP 3.65, HBA 6, HBD 2, PSA 82.3, QED 0.43
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)s1
InChIKey: OUEUEFKYNVJSPA-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 391.54, ALogP 6.3, HBA 3, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=c1oc2cc(-c3ccc4[nH]ccc4c3)ccc2n1Cc1ccc(F)cc1
InChIKey: NZUBKMZRXDFNDX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.37, ALogP 4.93, HBA 3, HBD 1, PSA 50.93, QED 0.5
Compound (SMILES): Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCCS2
InChIKey: FMTOZCUICKNRFG-CQSZACIVSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of CFTR F508 deletion mutant expressed in HBE cells assessed as change in short circuit current incubated for 18 to 24 hrs in presence of forskolin, amiloride and human serum by voltage-clamp based chamber assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.39, ALogP 4.54, HBA 7, HBD 2, PSA 98.06, QED 0.58
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: RBWVVJQRRKWYQA-UYRXBGFRSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 391.47, ALogP 4.48, HBA 5, HBD 2, PSA 71.95, QED 0.54
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(CO)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: YSHRLLMVYLREDT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 547.55, ALogP 6.02, HBA 7, HBD 2, PSA 94.06, QED 0.25
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C4CCC4)c3)c2n1)c1cc(F)ccc1F
InChIKey: AJDSYGGHAOVYDZ-CYBMUJFWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 394.43, ALogP 4.77, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(C(C)C)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: ZJWJCZGYCUTEHH-SMRBLEIJSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 554.73, ALogP 3.09, HBA 5, HBD 4, PSA 133.47, QED 0.21
Compound (SMILES): CC(C)N1C(=O)C(Cc2ccc([N+](=O)[O-])cc2)COC12C=CC(=O)C=C2
InChIKey: CXTSMFWWCRKUSH-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.38, ALogP 2.41, HBA 5, HBD 0, PSA 89.75, QED 0.61
Compound (SMILES): C=C(CO)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: GRCIKFBCHHZDDJ-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 244.25, ALogP 1.64, HBA 4, HBD 1, PSA 59.67, QED 0.64
Compound (SMILES): NCCCNCCCCNC(=O)c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: CPJULNXNBQMSHF-HCGLCNNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.77, ALogP 3.82, HBA 10, HBD 6, PSA 160.83, QED 0.16
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3cccs3)cs2)cc1
InChIKey: MNWOJFRWOUTCQM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.57, ALogP 5.39, HBA 5, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccc(-c7ccc8ccccc8c7)cc6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: GFAYSQUXBCIDJM-NXVDNDCWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 875.69, ALogP 2.75, HBA 19, HBD 7, PSA 316.76, QED 0.13
Compound (SMILES): c1cc2c(cn1)Oc1ccc3cc1N2CCCCNCCCCCO3
InChIKey: JKNXNNVHPARBBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin) measured by ADP-Glo kinase assay
Measurement: IC50 = 269.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 339.44, ALogP 4.26, HBA 5, HBD 1, PSA 46.62, QED 0.78
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@]2(OC1=O)c1cc(O)ccc1OC(=O)[C@@]2(CCC=C(C)C)CC(=O)c1cc(O)ccc1O
InChIKey: VVROITPOWNOLCH-XTQWKZIOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 pretreated with compound for 10 mins followed by substrate addition for 10 mins by fluorescent inhibitor screening assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 614.74, ALogP 7.88, HBA 8, HBD 3, PSA 130.36, QED 0.07
Compound (SMILES): Cc1ccc(CN2CCC[C@H](OCc3ccc(F)c(C)c3)C2)cc1
InChIKey: LFIUGGMRSVGNHY-FQEVSTJZSA-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 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 327.44, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(F)c2)ccn1
InChIKey: GRSIRCARZOBGMU-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 359.45, ALogP 3.99, HBA 4, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): CC(C)N1C[C@@]2(C)O[C@](C)(C1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: PDZSAEWHMMVCMW-WOUAJJJCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.42, ALogP 2.95, HBA 5, HBD 0, PSA 73.64, QED 0.69
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)Nc2cccc3cccnc23)cc1
InChIKey: UDGLYSKKNULXQB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.42, ALogP 2.81, HBA 4, HBD 4, PSA 95.15, QED 0.51
Compound (SMILES): Fc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2c(c1)OCCO2
InChIKey: GGCGIJHMDOQYGZ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.46, ALogP 2.6, HBA 8, HBD 2, PSA 84.43, QED 0.65
Compound (SMILES): CC(=O)C1=C(C)N(CCCCO)C(=S)NC1c1ccccc1
InChIKey: SMQGXNXMZHMNGP-UHFFFAOYSA-N
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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 318.44, ALogP 2.55, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Br)cc3)nc3[nH]ncc23)n[nH]1
InChIKey: ZXEPSLPRCCPTTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 1324.8 nM (pChEMBL 5.880000114440918)
Descriptors: MW 399.26, ALogP 3.5, HBA 6, HBD 4, PSA 107.2, QED 0.41
Compound (SMILES): COc1sc2nc(Cl)nc(NCc3ccc(O)cc3)c2c1-c1ccccc1
InChIKey: WKEBZLVNTHVLOX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.89, ALogP 5.34, HBA 6, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): C=CCc1cc(CSc2nnc(-c3cccnc3)o2)c(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: KMWDKBAKCDLVGL-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as equilibrium dissociation constant by biolayer interferometry assay
Measurement: Kd = 15980 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.56, ALogP 5.96, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): O=C(C1CC1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QLRMCBOEBNBVTB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.52, ALogP 4.13, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4ccc(N5CCCCC5)nc34)cn2)CCN1
InChIKey: UHUOYDBIQUHSIP-OAHLLOKOSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SMAD1 phosphorylation incubated for 1 hr followed BMP-7 stimulation for 30 mins by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 377.5, ALogP 2.81, HBA 6, HBD 2, PSA 72.97, QED 0.73
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CSc3ncccn3)nc12
InChIKey: ANAUZAZPUGQDNM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of N-terminal His-tagged full length human PARP11 expressed in Escherichia coli BL21 (DE3) preincubated with 6-a-NAD+ for 5 to 10 mins followed by enzyme addition and measured after 60 mins using NAD+ as substrate byHRP based chemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.34, ALogP 2.31, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: YULVSJDNIXOIIR-WUTSAULDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1270.65
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(O)c3)ccc21
InChIKey: SMISEVHEGZOIBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.4, ALogP 1.66, HBA 6, HBD 3, PSA 127.31, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)O)c1
InChIKey: SQSAOEAQCNWNBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.61, ALogP 7.56, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of EHMT1 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCCC(=O)NO)ccc1Cl
InChIKey: YQMBYLRCFCVVDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 (379 to 382 residues) using RHKKAc-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.97, ALogP 3.85, HBA 5, HBD 3, PSA 90.9, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C1CC1)C(F)(F)F)C2
InChIKey: KMDCSCOBIXDWRO-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 563.56, ALogP 2.54, HBA 8, HBD 3, PSA 151.79, QED 0.4
Compound (SMILES): Cc1c(C(C#N)c2c(F)cccc2F)nc(SC(C)C)[nH]c1=O
InChIKey: HYGDGECYHFFCPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 15 to 40 mins in presence of NADPH
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 335.38, ALogP 3.51, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: ZXPCBIFWQMMSJO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 561.69, ALogP 4.71, HBA 10, HBD 3, PSA 126.66, QED 0.11
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cc(F)c(CO)c(F)c3)c2)CC1
InChIKey: BPYPDENBYSZZKK-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 670.78, ALogP 3.39, HBA 6, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): COCc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: OZAHHSBXPYJOTA-DFBJGRDBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.57, ALogP 4.26, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: RRECJRUTBHIJFH-ZGFBMJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at KOR in guinea pig brain membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 596.73, ALogP -0.1, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccc(Cl)cc1)B(O)O
InChIKey: CQEDQKOMUWCDED-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 317.58
Compound (SMILES): CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2cnc(C#N)cn2)C[C@@H]1C
InChIKey: DAQQIUNLTUJQKB-MEDUHNTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.37, ALogP 2.52, HBA 6, HBD 1, PSA 105.7, QED 0.91
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1C[C@H]2CC[C@@H]1O2
InChIKey: RFQDLTYXNINJON-XTBFLFJDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.16
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCN(c3ccnc(F)c3)C[C@H]2C)c1
InChIKey: AMOHQDAAGKYBKL-HUUCEWRRSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 372.44, ALogP 3.21, HBA 4, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): Fc1cccc(-c2nnn3c2CO[C@H]2CN(Cc4ccccc4)C[C@@H]23)c1
InChIKey: XUDWTQIZHUWYLB-HKUYNNGSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): Nc1nc(N2CCN(c3ccccc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: NOUWULVTAWEVHA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human adenosine A2A receptor transfected in CHO cell membranes and measured by AlphaScreencAMP assay
Measurement: IC50 = 9.42 nM (pChEMBL 8.029999732971191)
Descriptors: MW 378.46, ALogP 3.26, HBA 8, HBD 1, PSA 84.31, QED 0.59
Compound (SMILES): C[C@H]1C[C@@H](CSc2nccn2C)CCN1S(=O)(=O)c1ccc2c(c1)CCO2
InChIKey: NRQBWJILECLRIY-GJZGRUSLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 407.56, ALogP 2.94, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(CCO)c3)c2n1)c1cc(F)ccc1F
InChIKey: LFMSEVITEUIVHU-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.39, ALogP 3.04, HBA 7, HBD 2, PSA 80.27, QED 0.53
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@@H](Cc1ccccc1)C2)c1ccccc1
InChIKey: NISPCYIDMOQVLW-FKVLARQCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 321.46, ALogP 4.21, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: DQQXDIWTBGIHBK-LAEJRCJQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 740.84, ALogP 6.04, HBA 11, HBD 3, PSA 174.21, QED 0.19
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(=O)N4CCOCC4)cc3)c21
InChIKey: VFYNJLYKBBVUBR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 465.46, ALogP 2.81, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): C#CCN1C(=O)/C(=N/NC(=O)Nc2ccc(S(C)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: CNJDSQKEAOVATR-OQKWZONESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 430.87, ALogP 2.25, HBA 5, HBD 2, PSA 107.94, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIKey: CBSWOCDXVMRBEZ-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.23, ALogP -0.83, HBA 4, HBD 4, PSA 129.04, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@H]2C[C@@H]1CO2
InChIKey: NRWSYGLMFNILAU-RTBURBONSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 651.55, ALogP 6.19, HBA 9, HBD 1, PSA 104.15, QED 0.21
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: OELTXQMOASFHAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.57
Compound (SMILES): CCc1cc2cc(OC)c(OCCCN3CCCC3)cc2nc1N
InChIKey: UQEJBRWZESBFDK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 3456 nM (pChEMBL 5.460000038146973)
Descriptors: MW 329.44, ALogP 3.25, HBA 5, HBD 1, PSA 60.61, QED 0.79
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4CC4(F)F)C3)n2n1)C1CC1
InChIKey: XQXRHYUUVNHBAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 373.36, ALogP 1.96, HBA 5, HBD 1, PSA 79.6, QED 0.89
Compound (SMILES): C/C(=C1/N=C(Nc2ccccc2)NC1=O)c1ccc2c(c1)OCO2
InChIKey: XEKHAAGMBNNNBX-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.74, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCC(=O)NO)n3)c2n1
InChIKey: CMGJPVLKHNPFFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.46, ALogP 2.56, HBA 10, HBD 3, PSA 154.21, QED 0.19
Compound (SMILES): Cc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1F
InChIKey: MGNMWQTWYLWJEN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.47, ALogP 2.81, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: FVKBMPRUARQTFL-DSYPUSFNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 ( Ile34 to Cys660 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 704.19, ALogP 1.63, HBA 8, HBD 6, PSA 213.86, QED 0.13
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCN2CCCCC2)cc1
InChIKey: GOVLNEXCLWEPBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 603.85, ALogP 7.43, HBA 6, HBD 1, PSA 79.7, QED 0.16
Compound (SMILES): COc1ccc2ncc(CNCC3(N4CCCC4)COC3)cc2c1
InChIKey: DBHZQSHREXRVMR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 327.43, ALogP 2.2, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@@H](C1)C2
InChIKey: VPHLBLQNXMWQOL-PKTZIBPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 670.18, ALogP 8.18, HBA 5, HBD 3, PSA 95.59, QED 0.16
Compound (SMILES): COC1CN([C@H]2CC[C@H]([C@@H](C)c3scc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c3C)CC2)C1
InChIKey: CKEIRRVXKZLWHJ-MISYRCLQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 471.67, ALogP 4.28, HBA 5, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CCCC3)nc3ccccc32)cc1
InChIKey: WZCQTHPDFFDSOI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 573.76, ALogP 7.58, HBA 6, HBD 1, PSA 90.29, QED 0.19
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCNCC2)n[nH]1
InChIKey: HPYJNDCKRXOAKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 231.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.47, ALogP 3.42, HBA 8, HBD 4, PSA 108.37, QED 0.36
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1
InChIKey: BLCXDZMASQQXBW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 284.31, ALogP 2.08, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): Cc1ccc(CO[C@H]2CCCN(Cc3cccc(F)c3)C2)cc1
InChIKey: KVOLGCQEWUQCJL-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 313.42, ALogP 4.32, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C[C@H]1[C@H](CO)OC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: QPJYAXKFQRBVOU-CABZTGNLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: CUPIRLCXNXPTKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by UV spectrophotometric analysis
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 516.42, ALogP 4.47, HBA 6, HBD 1, PSA 94.22, QED 0.52