lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)cn1
InChIKey: DZIKEAYWMNRODM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.5, ALogP 5.72, HBA 5, HBD 1, PSA 69.68, QED 0.41
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: IGMKDRQENSHJMO-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.49, ALogP 3.97, HBA 5, HBD 1, PSA 86.09, QED 0.63
Compound (SMILES): Cc1cccc(Cn2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3c2C)c1
InChIKey: NOKNSNBXUZHFKO-KDURUIRLSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 378.47, ALogP 4.72, HBA 4, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(C2=CC(=O)N(C)CC2)[nH]1
InChIKey: ASZVTDQFKPAJLA-YADHBBJMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.66, ALogP 3.47, HBA 5, HBD 2, PSA 98.4, QED 0.47
Compound (SMILES): Oc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: PZHPKJUFRLHDEU-UNOMPAQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 2365 nM (pChEMBL 5.630000114440918)
Descriptors: MW 280.37, ALogP 3.09, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CCCC[C@](C)(CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)Nc1nc(N)nc2cc(F)cnc12
InChIKey: DOVXNXNVCKYKQN-KEPNOQKGSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.47, ALogP 0.02, HBA 11, HBD 6, PSA 193.17, QED 0.29
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)C(C)C1
InChIKey: OIZGGNJJLMUGKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(C2CC2)cc1
InChIKey: SGATUEIQPFMYMA-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 337.38, ALogP 1.65, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VZZQWPNMECGJBM-UKILVPOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 554.51, ALogP 6.4, HBA 2, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): COC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: CASGKNKGRHYUAE-ZWKOTPCHSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.95, ALogP 1.97, HBA 7, HBD 2, PSA 92.53, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: GFYCKNKAOMHFQF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.92, ALogP 5.85, HBA 5, HBD 3, PSA 92.35, QED 0.35
Compound (SMILES): O=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccccc3)CC2)c1
InChIKey: KYBJZXMGLXKKJC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 496.7, ALogP 4.93, HBA 4, HBD 1, PSA 38.82, QED 0.4
Compound (SMILES): O=C1NC(=O)/C(=C/C2(c3ccc(-c4ccc5cccc(F)c5c4)[nH]c3=O)CC2)O1
InChIKey: JPBZJGGRNXCFLE-WQRHYEAKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 390.37, ALogP 3.52, HBA 4, HBD 2, PSA 88.26, QED 0.67
Compound (SMILES): COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: AISRLYRAHHLNDP-TWLDFKIOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 737.62, ALogP 9.77, HBA 4, HBD 2, PSA 91.76, QED 0.19
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@@H]4CCN(c5ccncc5)C4)nc32)cc1
InChIKey: GDSSVNNRCKMPPZ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.44, ALogP 2.3, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: ICFCLKXLAFXQOP-VXGBXAGGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 436.44, ALogP 2.13, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCC5CCCC5)c(OCC5CCCC5)cc34)c(F)c2)no1
InChIKey: DFCPAMTUYGMRMB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 616.73, ALogP 9.23, HBA 7, HBD 2, PSA 107.74, QED 0.18
Compound (SMILES): CCC#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnccn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: SUMSKPRJAMVJTC-WMOIWWGFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1b NS5A
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 771.92, ALogP 5.65, HBA 8, HBD 4, PSA 174.54, QED 0.15
Compound (SMILES): Cn1nc(-c2ccc(OCCCC3CCNCC3)c(F)c2)c2cnc(N)nc21
InChIKey: YSLSSCOTQRLGCR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG1585-induced IL6 production
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.46, ALogP 2.91, HBA 7, HBD 2, PSA 90.88, QED 0.64
Compound (SMILES): N#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1
InChIKey: YOQNKQZUYYPRKE-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 560.75, ALogP 5.29, HBA 5, HBD 2, PSA 78.4, QED 0.26
Compound (SMILES): COCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: WGBZNMAPVUOBQQ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP -0.71, HBA 8, HBD 0, PSA 74.29, QED 0.75
Compound (SMILES): CN(C)CCNc1cc(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)ccn1
InChIKey: TXVXRKMYWIBEFX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.5, ALogP 3.26, HBA 7, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): COc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CCCO2
InChIKey: LPRSLQSOVPNTKW-CLAROIROSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 452.45, ALogP 2.11, HBA 7, HBD 4, PSA 108.61, QED 0.55
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(NS(N)(=O)=O)C3)cc2)nc2ccsc12
InChIKey: LFOHHWYSEIPYJS-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 575.72, ALogP 5.14, HBA 9, HBD 3, PSA 146.26, QED 0.24
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C
InChIKey: HVIRWZASCPFCPM-JCADPENRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 407.51, ALogP 6.94, HBA 1, HBD 2, PSA 53.09, QED 0.27
Compound (SMILES): Nc1nc2sc(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: QNFVXICXLFWABV-ZDUSSCGKSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of human FRalpha expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 478.55, ALogP 2.24, HBA 8, HBD 5, PSA 175.47, QED 0.26
Compound (SMILES): CCCCC[C@H](CO)Nc1nc(N)nc2cccnc12
InChIKey: MHBUPGJCNKURFV-SNVBAGLBSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 275.36, ALogP 1.96, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccccc1F
InChIKey: PZPFRXJAWNHUKT-JPWNOPPSSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 341.36, ALogP 0.64, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): FC(F)(F)Oc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: JSWKVMGDOWLBIK-FMCGGJTJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.37, ALogP 4.28, HBA 3, HBD 0, PSA 24.83, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(n1)CCCN2C(=O)c1cccc(Cl)c1
InChIKey: SSGHLPQROSHDID-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 454.36, ALogP 5.47, HBA 3, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
InChIKey: XCGYXEVLQIIEJH-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCOR peptide binding to human BCL6 expressed in Escherichia coli measured after 270 mins by BCOR ULight TR-FRET assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 558.04, ALogP 2.16, HBA 10, HBD 2, PSA 130.92, QED 0.43
Compound (SMILES): O=C(c1cncn1Cc1ccccc1)N1CCN(C2CC2)c2ccccc21
InChIKey: VQRVPZVSEBCKMJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 358.45, ALogP 3.56, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): CC1CN(c2ccc(C#N)cn2)CCN1C(=O)CCS(=O)(=O)c1cccc2ncsc12
InChIKey: YITGBBSEPQMBHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.57, ALogP 2.46, HBA 8, HBD 0, PSA 107.26, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2nc(-c3cc(F)cc(OC)c3)ccc12
InChIKey: QUCMGEOEQPYCJO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 431.43, ALogP 4.15, HBA 5, HBD 3, PSA 109, QED 0.4
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NS(=O)(=O)c1cccc(Br)c1
InChIKey: ONLDYVSTIWZOLP-AYCKEJKLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 590.93, ALogP 4.61, HBA 5, HBD 2, PSA 108.29, QED 0.34
Compound (SMILES): CCCNc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: REZHPABEAHJLNS-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.53, ALogP 3.06, HBA 8, HBD 3, PSA 117.04, QED 0.51
Compound (SMILES): Nc1cc([C@H](CCCN2CCC(c3ccccc3)CC2)c2ccccc2)c2nn[nH]c2n1
InChIKey: YJFLOKSEQLPJRQ-JOCHJYFZSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of TPO (unknown origin) using 3-iodo tyrosine as substrate incubated for 10 mins
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 426.57, ALogP 4.73, HBA 5, HBD 2, PSA 83.72, QED 0.45
Compound (SMILES): Nc1nccc2cc(CNC(=O)Cn3cnc(C(=O)NC4CCCCC4)n3)ccc12
InChIKey: KPJXSPFKPRKQKX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of recombinant human PRMT8 using histone H4 as substrate by hotspot assay
Measurement: IC50 = 94900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 407.48, ALogP 1.79, HBA 7, HBD 3, PSA 127.82, QED 0.57
Compound (SMILES): COc1cc(F)ccc1-c1cc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)ncc1Cl
InChIKey: YWKHYOGNLAAFGK-DZGCQCFKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.88, ALogP 4.18, HBA 4, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
InChIKey: NENCLZFGVOJETJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.45, ALogP 5.56, HBA 4, HBD 3, PSA 96.27, QED 0.35
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccn3)oc12
InChIKey: PNRMQAAWCOUZQV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 363.37, ALogP 4.03, HBA 6, HBD 0, PSA 70.79, QED 0.51
Compound (SMILES): COCC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1
InChIKey: JRFMOESUBIIQQY-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.49, ALogP 3.04, HBA 6, HBD 1, PSA 88.83, QED 0.66
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2nc(-c4onc(-c5ccccc5)c4C(F)(F)F)sc2-3)C1
InChIKey: WTIMZLPANCBPAD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.53, ALogP 5.77, HBA 6, HBD 1, PSA 79.46, QED 0.37
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H]4CN(c5ncc(N6CC7(CC(N)C7)C6)cc5C)CCN4[C@H](C)C3)ccc(C#N)c2n1
InChIKey: CMEOTYMBSBSSBJ-NFTGSQTNSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB and AP-1 activation measured after 20 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.67, ALogP 3.14, HBA 8, HBD 1, PSA 88.55, QED 0.58
Compound (SMILES): CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3n2)c1
InChIKey: GCWTXUNLMCGVMH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.48, ALogP 4.83, HBA 6, HBD 2, PSA 99.27, QED 0.4
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@@H]3C3CC3)c2c1
InChIKey: YLIWDAUREAVAST-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human full-length recombinant N-terminal His-tagged BRD4 (2 to 1362 residues) expressed in Sf9 cells using histone H4 peptide containing acetylated lysine residues as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Alphascreen assay based TR-FRET analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 488.59, ALogP 4.15, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1)C1CCC1
InChIKey: JEQGZFUCBLZBIB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.53, ALogP 4.76, HBA 7, HBD 3, PSA 138.02, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: WCOXMLFEWOILDZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.174 nM (pChEMBL 9.760000228881836)
Descriptors: MW 548.66, ALogP 4.82, HBA 6, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): CSc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BYMVMKJBRUWEDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 139.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 444.56, ALogP 1.62, HBA 6, HBD 4, PSA 147.46, QED 0.45
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: MSGLUAHYMBWJRS-JZCPEALWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta by LanthaScreen TR-FRET assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 807.05, ALogP 11.97, HBA 4, HBD 4, PSA 98.66, QED 0.04
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)O)c3)c2)c1
InChIKey: NQPSYAVLMGOSLU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.59, HBA 3, HBD 4, PSA 107.53, QED 0.51
Compound (SMILES): C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(OC(F)(F)F)cc1)CCC(=O)O
InChIKey: LKBNNCNNGBRSKP-GHRIWEEISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 474.48, ALogP 6, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)nc1-c1ccccc1
InChIKey: QOBNLKBXYVUAGR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 481.58, ALogP 2.72, HBA 8, HBD 1, PSA 118.72, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N(Cc2ccc(C(=O)NO)cc2)C2CC2)cc1
InChIKey: RBPWDHLPXNWIEG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 366.46, ALogP 3.91, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KZNULEYOIMBGML-GSOVCQGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1126.29
Compound (SMILES): CCCN(CCCCc1cn(CCOCCOCCOCCOCCOCCn2cc(CCCCN(CCC)C3Cc4ccccc4C3)nn2)nn1)C1Cc2ccccc2C1
InChIKey: CGDGQEFCZTTZBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R isoform 2 stably expressed in HEK293 cells assessed as inhibition of forskolin-induced increase of cAMP accumulation preincubated for 10 mins followed by forskolin addition by Glosensor cAMP reagent based luminescence assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 843.17, ALogP 6.06, HBA 13, HBD 0, PSA 114.05, QED 0.05
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(CO)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12
InChIKey: GRBYGGVWBJIBGB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.58, ALogP 3.58, HBA 6, HBD 5, PSA 117.69, QED 0.31
Compound (SMILES): CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(C)C1=O
InChIKey: FLTWQPPIRZCEEN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 330.47, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1cccc(CCCc2cc(=O)c3c(O)cccc3o2)c1
InChIKey: DFSFSFPNMOMKBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5HT2C receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.35, ALogP 3.68, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CN(C)C(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: OYWNRCBOVGSLIQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.51, ALogP 4.86, HBA 6, HBD 3, PSA 128.37, QED 0.32
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GOGPDZLXEBRFGJ-AYCHKMLASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1420.65
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIKey: MXCWYLRFOQOZOR-QRJOEMBSSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: In Vitro Assay: Tango CXCR7-bla U2OS cells are detached from culture dishes with 0.05% trypsin-EDTA and collected in growing medium (McCoy's 5A 90% (v/v), dialyzed FCS 10% (v/v), 0.1 mM NEAA, 25 mM HEPES (pH7.3), 1 mM sodium pyruvate, P/S 1% (v/v) 50 μg/ml Hygromycin, 100 μg/ml Geneticin, 200 μg/ml Zeocin), spinned down and resuspended in assay medium (McCoy's 5A 90% (v/v), dialyzed FCS 1% (v/v), 0.1 mM NEAA, 25 mM HEPES (pH7.3), P/S 1% (v/v)). 10′000 cells per well (in 30 μl) are seeded in a 384 well plate (black-walled, clear bottom). The plate is incubated at 37° C./5% CO2 for 24 hours. Test compounds are dissolved to 10 mM in DMSO and serially diluted in DMSO to 500× of the final concentration for dose response curves. Compounds are then diluted 1:100 in assay medium to 5× of the final concentration. 10 μl/well of diluted compounds are added to the assay plate and incubated for 15 minutes at 37° C. Thereafter CXCL12/SDF1-α is diluted in assay medium to 5× of the final concentration (its EC80 value for receptor activation) and 10 μl/well are added to the assay plate. The agonist leads to activation of the receptor and therefore to b-arrestin recruitment. Compounds acting as antagonists reduce this activation. The plate is incubated for 22 hrs at 37° C. 10 μl/well of detection reagent (LiveBLAzer-FRET BIG (CCF4-AM) substrate) is transferred to the assay plate and the plate is incubated for 2 hours at room temperature protected from light. Fluorescent counts are determined (Scan1: Ex 409/20 nm, Em 460/30 nm, Scan 2: Ex 409/20 nm, Em 530/30 nm).
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 537.61, ALogP 4.65, HBA 6, HBD 2, PSA 100.36, QED 0.46
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)C4CC4)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: PTHKDCVVIPNFMU-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 558.67, ALogP 3.74, HBA 11, HBD 1, PSA 145.51, QED 0.32
Compound (SMILES): CN1CCN(CCNc2ncc3cc4cnccc4c(N)c3n2)CC1
InChIKey: QTONLEAATBOFQB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.43, ALogP 1.42, HBA 7, HBD 2, PSA 83.2, QED 0.55
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1ccc(Br)cc1
InChIKey: OGWCZPXQSHBPNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 623.51, ALogP 5.59, HBA 7, HBD 4, PSA 132.89, QED 0.15
Compound (SMILES): Cc1cc(Nc2cccc(O)c2)nc(-c2ccccc2)n1
InChIKey: VKFQTGAZWPNXMC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 277.33, ALogP 3.9, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c1
InChIKey: UYXJWLJHYMWNOU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.59, ALogP 5.23, HBA 7, HBD 2, PSA 95.61, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N(C)[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MTCXCSYNQQOSJM-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 725.61, ALogP 9.48, HBA 4, HBD 1, PSA 82.97, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CC[C@@H](Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)[C@@H](F)C1
InChIKey: HEPANBXIOOHVED-LSDHHAIUSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 443.93, ALogP 2.34, HBA 7, HBD 1, PSA 97.19, QED 0.78
Compound (SMILES): COc1cc(F)c(Cl)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: SLGDXKQRCZGURG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 386.77, ALogP 3.17, HBA 6, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): O=C(Nc1nc(Nc2ccccc2)n[nH]1)c1ccccc1
InChIKey: JSXAZVPBIUDZNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 279.3, ALogP 2.8, HBA 4, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: YPZILYQWYBALLG-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.36, ALogP 0.44, HBA 7, HBD 0, PSA 65.06, QED 0.82
Compound (SMILES): Cc1cnc(-c2ccc(OC(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIKey: IMECUCANUVGFRR-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 15060 nM (pChEMBL 4.820000171661377)
Descriptors: MW 458.51, ALogP 5.78, HBA 5, HBD 1, PSA 73.58, QED 0.35
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)ccnc5[nH]4)c3n2)c1
InChIKey: JJCXDKBKWZRDPO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.43, ALogP 4.35, HBA 6, HBD 3, PSA 122.05, QED 0.39
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cc(F)cnc12
InChIKey: SUIARNGBSSSKCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 422.75, ALogP 3.77, HBA 6, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)c4cc([N+](=O)[O-])ccc4F)cc23)cc1Cl
InChIKey: PBZBMBRNISMRFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 668.13, ALogP 5.37, HBA 11, HBD 2, PSA 144.22, QED 0.1
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2c(F)cccc2F)CC1
InChIKey: YZWHKDPJXRQPRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 541.62, ALogP 4.61, HBA 7, HBD 2, PSA 110.44, QED 0.39
Compound (SMILES): CCN1CC2(CCN(CCc3ccccc3)CC2)OC(C)C1=O
InChIKey: NASMRBRQNLMHLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 316.45, ALogP 2.33, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1csc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: WMRZMQGCPFGLAL-APWZRJJASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 427.57, ALogP 3.85, HBA 5, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1
InChIKey: PNEPEMQXIDAAKV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by MUX-MS/MS analysis
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.4, ALogP 5.04, HBA 7, HBD 1, PSA 74.09, QED 0.48
Compound (SMILES): CN(CCCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1cccc(O)c1
InChIKey: RXIYUFLOMOXXRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.56, ALogP 5.82, HBA 6, HBD 2, PSA 83.14, QED 0.22
Compound (SMILES): Oc1ccc(-n2cc(C3CCCCC3)nn2)cc1
InChIKey: HTZAPRWSPOWFDY-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 243.31, ALogP 3.02, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): Cc1cc2c(-c3cnn(C)c3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: XMSULJISNBQDRV-NHCUHLMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.59, ALogP 2.47, HBA 7, HBD 4, PSA 116.73, QED 0.46
Compound (SMILES): O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccn6)cccc5[nH]4)c3n2)c1
InChIKey: YFUBTGPRDYGABL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.62, ALogP 5.56, HBA 6, HBD 4, PSA 124.27, QED 0.22
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: VBQGWDVDTGPQLT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.42, ALogP 3.91, HBA 5, HBD 3, PSA 112.24, QED 0.44
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(Cl)cc3)c(C3CCCC3)nc21
InChIKey: BBKDIVBFGZHHCI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 405.89, ALogP 4.55, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): CCC[C@@H]1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: VQIZKWDESWYSIJ-NSHDSACASA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.86, ALogP 2.29, HBA 6, HBD 3, PSA 107.86, QED 0.68
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(CNc3ccccc3C(F)(F)F)C2)n1
InChIKey: QKBWDQQULMCFAX-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.37, ALogP 3.44, HBA 5, HBD 2, PSA 78.35, QED 0.83
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccsc2)c(O)c1
InChIKey: HUUUTLKDTJDDSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72