lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: JJUHKRNDDMOYGK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 344.37, ALogP 4.09, HBA 3, HBD 4, PSA 104.03, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1-c1ccccc1
InChIKey: RGZDIZCMNGDABB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.6, ALogP 4.19, HBA 8, HBD 1, PSA 76.05, QED 0.48
Compound (SMILES): Nc1cccc(C(Cc2cccnc2-c2cc(Cl)cc(Cl)c2)c2cccnc2)n1
InChIKey: DNNDYWJRPGRJRR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 421.33, ALogP 5.8, HBA 4, HBD 1, PSA 64.69, QED 0.44
Compound (SMILES): CC(C)COCCCCCCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: ISLQSJQSEVULTD-QYZOEREBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 329.53, ALogP 3.65, HBA 4, HBD 2, PSA 64.71, QED 0.48
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1-c1ccccn1
InChIKey: KBRBXIZYOCIACM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.43, ALogP 2.6, HBA 8, HBD 2, PSA 94.12, QED 0.65
Compound (SMILES): c1ccc(-c2nc(CN3CCCN(c4nccc5cccnc45)CC3)cs2)cc1
InChIKey: KMPNLVRREJEJEA-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.54, ALogP 4.47, HBA 6, HBD 0, PSA 45.15, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)c(F)c1
InChIKey: FOZFBBKUKXGMND-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.57, ALogP 3.09, HBA 9, HBD 0, PSA 73.89, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: YKGKVGZCRHEOMU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 378.43, ALogP 2.21, HBA 6, HBD 1, PSA 92.26, QED 0.8
Compound (SMILES): CC[C@H]1[C@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: CVAGOWUXEANSJG-NWDGAFQWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 264.71, ALogP 2.09, HBA 3, HBD 1, PSA 64.33, QED 0.89
Compound (SMILES): COc1ccc(C(=O)C(CCC2CCN(Cc3ccccc3)CC2)C(C)=O)cc1
InChIKey: YDLQPOBMELLPLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 393.53, ALogP 4.78, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(CCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: KKWWZCBHIFWDNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.03, ALogP 5.35, HBA 3, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1
InChIKey: QWZIDVNWQAJVOG-ABPFYNCLSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 897.11, ALogP 3.99, HBA 9, HBD 4, PSA 182.8, QED 0.13
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIKey: JBDVEYSPMQRWAN-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.4, ALogP 3.3, HBA 5, HBD 2, PSA 106.84, QED 0.53
Compound (SMILES): Cn1cc(-c2cccc(N3Cc4cc(C(C)(C)C)sc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: GNUMYJKNJPLZBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 501.61, ALogP 4.6, HBA 8, HBD 2, PSA 100.35, QED 0.41
Compound (SMILES): COc1ccc(CN(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: QQJLRZZJOUTJSL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.56, ALogP 6.24, HBA 6, HBD 0, PSA 39.52, QED 0.26
Compound (SMILES): COc1ccccc1COc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XPTUWRXPGUGXJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 332.36, ALogP 3.68, HBA 6, HBD 1, PSA 80.06, QED 0.74
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(-c3cocn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)C2
InChIKey: RBMHKFVYRIRMOG-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic acetylcholine receptor M2 expressed in CHO cells assessed as increase in cAMP accumulation after 2 hrs by cAMP-Glo assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 3.35, HBA 5, HBD 1, PSA 75.8, QED 0.72
Compound (SMILES): COc1cc(C(=O)NCc2ccc(C(=O)O)cc2)ccc1C(C)(C)C
InChIKey: URXVDQSLWXJJME-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.41, ALogP 3.62, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)C3CCCCC3)CC2)nn1
InChIKey: DAFKUDKCWIPMSG-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.58, ALogP 2.64, HBA 6, HBD 0, PSA 69.64, QED 0.76
Compound (SMILES): CN(CCCCCN)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: WQGVFXHBNLPUBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 545.73, ALogP 6.67, HBA 5, HBD 2, PSA 73.96, QED 0.21
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WNNFYDRVCWXDAW-BQVMBELUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 411.32
Compound (SMILES): CN1CCc2c(sc3nc(-c4ccc(O)cc4)[nH]c(=O)c23)C1
InChIKey: IFZGKZCKUSRNJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.38, ALogP 2.35, HBA 5, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2cccc(Br)c2)c1
InChIKey: NWRZPHRIWYKWDT-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.17, ALogP 4.28, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2c1ccn2C
InChIKey: PSWCYOAFOKRCAC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 545.61, ALogP 5.3, HBA 5, HBD 1, PSA 53.4, QED 0.35
Compound (SMILES): O=C1COC(c2ccc(/C=N/Nc3cccc(Cl)c3)cc2)=NN1
InChIKey: GMXJXVJQEKDMTO-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.76, ALogP 2.59, HBA 5, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc(-c3cccc(F)c3)[nH]c12
InChIKey: KCXSHSRRSKFOQP-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.41, ALogP 3.24, HBA 3, HBD 4, PSA 82.94, QED 0.58
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: YDICUQSQBFCNQS-GVLRDWILSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 971.26, ALogP -0.18, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(O)C1
InChIKey: GWPZGCNYPPFAFR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 343.44, ALogP 3.11, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): N#Cc1ccc2c(c1)CN(C[C@@H]1C[C@H]1CNC(=O)c1ccnc3ccccc13)CC2
InChIKey: JBUWBWVXKLACCD-FPOVZHCZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 396.49, ALogP 3.53, HBA 4, HBD 1, PSA 69.02, QED 0.72
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCNCC3)c2n1
InChIKey: LCPFTSAYXQZOCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.11, ALogP 3.36, HBA 4, HBD 2, PSA 72.94, QED 0.69
Compound (SMILES): CCCCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1
InChIKey: HIILKHHEWYWFGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 565.52, ALogP 5.79, HBA 7, HBD 1, PSA 93.53, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ccnc4ccc(Br)cc34)cc2)CC1
InChIKey: DVPVWROTHYIYLX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 520.44, ALogP 4.46, HBA 6, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(C(F)(F)F)cc4)cc23)n1
InChIKey: AJXGHWYKQWIXBJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.32, ALogP 4.29, HBA 4, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC(C)CC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: XUGQGIPRVDNNEO-OZEWGZTESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 590.04, ALogP 4.51, HBA 9, HBD 4, PSA 168.81, QED 0.25
Compound (SMILES): Cc1ccccc1-c1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: CYUIITQFQYIRPU-YTTGMZPUSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 663.66, ALogP 6.44, HBA 9, HBD 3, PSA 163.84, QED 0.06
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1
InChIKey: HLPBPZZIFLDNMS-XIFFEERXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 643.77, ALogP 6.4, HBA 6, HBD 5, PSA 138.34, QED 0.1
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccc(C#N)cc1)CC(=O)N2
InChIKey: BJWWXBQUCYTIFC-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.4, ALogP 2.32, HBA 8, HBD 2, PSA 134.4, QED 0.54
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCCNCC3)cn2)ncc1F
InChIKey: IMDAAVXNKFRYNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 468.61, ALogP 4.34, HBA 9, HBD 3, PSA 90.89, QED 0.49
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C3CCCC3)cc2)c1
InChIKey: BXGIDUPEWAJWHP-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.42, ALogP 4.15, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCC(S(N)(=O)=O)CC3)c12
InChIKey: WWYWTCGTQHTFSL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.37, ALogP -0.33, HBA 7, HBD 3, PSA 154.78, QED 0.68
Compound (SMILES): CN1CC2CCC(C1)N2C(=O)[C@]12C[C@H]1c1cc(F)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4(C)CC4)cc3n1C2
InChIKey: CWSDSHIYVCDQNB-CYOAQLCUSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 658.84, ALogP 5.9, HBA 6, HBD 1, PSA 91.72, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(Cl)cc(Cl)c4)cc3)ncc2Cl)c1
InChIKey: CJFPHIFBQQVYKJ-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 536.85, ALogP 8.22, HBA 5, HBD 3, PSA 78.94, QED 0.16
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OCCc3ccccc3)C[C@H]12
InChIKey: FZIKZOYYELKBGE-SASJIJFGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 550.04, ALogP 3.05, HBA 10, HBD 3, PSA 122.39, QED 0.25
Compound (SMILES): O=C(CC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: XEXPNZOCQBFKMM-OAHLLOKOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.35, ALogP 2.13, HBA 4, HBD 3, PSA 90.79, QED 0.59
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21)C(=O)O
InChIKey: KLAHDVICUJXGHX-FKBYEOEOSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 713.65, ALogP 0.16, HBA 11, HBD 8, PSA 308.69, QED 0.06
Compound (SMILES): Cc1csc2c(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)c(F)c4)nc3N)ncnc12
InChIKey: FPGPZMJVRSBDDP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 519.65, ALogP 4.36, HBA 10, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): OC[C@H](Nc1cnc(-c2cc(Cl)ccc2O)c(-c2ccc3cnccc3c2)c1)c1ccccc1
InChIKey: UMBIRSZUCJNBHB-SANMLTNESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 467.96, ALogP 6.47, HBA 5, HBD 3, PSA 78.27, QED 0.27
Compound (SMILES): O/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCOCC3)cc12
InChIKey: FOTXLRCLGYIXPQ-LYBHJNIJSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing chimeric G protein assessed as increase in EC20 glutamate-induced cAMP level
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.44, ALogP 2.75, HBA 8, HBD 1, PSA 84.73, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)c[nH]2)c1
InChIKey: BBZVXUBFCDUWHJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 383.46, ALogP 4.01, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): O=C(O)CCC(=O)NCc1ccc2c(c1)CC(=O)N2C(=O)c1ccccc1
InChIKey: CXJGNFZNLJNPSI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A preincubated for 30 mins followed by TMB substrate addition by spectrophotometry
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 366.37, ALogP 1.9, HBA 4, HBD 2, PSA 103.78, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@H]3COC(=O)N3C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: WEUUCSVIFAYVCD-KWXSAKIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 663.75, ALogP 1.59, HBA 9, HBD 4, PSA 174.45, QED 0.24
Compound (SMILES): COc1ccccc1-n1cc(COC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)nn1
InChIKey: AFLUUMVQPAIWBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human A549 cells using myelin basic protein as substrate preincubated for 24 hrs followed by PAK1 immunoprecipation and substrate addition measured after 60 mins by ATP-Glo kinase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.48, ALogP 3.54, HBA 8, HBD 0, PSA 88.24, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: ICMJQIXGFJMTDS-QIDPRFCVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at integrin alphaVbeta5 (unknown origin) expressed in HT-29 cells assessed as reduction in cell adhesion to vitronectin after 2 hrs by MTT assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1701.73
Compound (SMILES): Fc1ccc2c(cnn2-c2cccnc2)c1
InChIKey: KNKWYOLRLDCUSQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 213.22, ALogP 2.56, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): N#Cc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: UBSRVKJLGYETQD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 1664 nM (pChEMBL 5.78000020980835)
Descriptors: MW 394.48, ALogP 4.64, HBA 6, HBD 2, PSA 78.56, QED 0.53
Compound (SMILES): O=C(O)c1c(O[C@H]2CN[C@H](C(=O)O)C2)ccc2ccccc12
InChIKey: DXJCGZZEMBNXTB-PWSUYJOCSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.3, ALogP 1.73, HBA 4, HBD 3, PSA 95.86, QED 0.8
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
InChIKey: GGUONJQHHUWSQC-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 μL of 1.11× enzyme and 1.11× substrate in 1× assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 μL of 10×ATP in 1× assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at ambient temperature for 120 minutes. At the end of the incubation, 20 μL of 2× stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction. Plates were shaken and centrifuged and then incubated 60 minutes at ambient temperature and then read on a Perkin Elmer Envision (λex=337 nm, λem=665 and 615 nm, TRF delay time=20 μs). HTRF signal=10,000*665 nm reading/615 nm reading.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.32, ALogP 1.36, HBA 7, HBD 2, PSA 118.85, QED 0.82
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC(F)F)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: YZBAHRMGWPUUEC-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 620.71, ALogP 4.84, HBA 8, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3OC)ccc2n(CC)c1=O
InChIKey: GKWMKPPUPBLQAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.48, ALogP 3.26, HBA 6, HBD 1, PSA 101.19, QED 0.67
Compound (SMILES): COc1ccc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)c4ccccc34)cc2)cc1
InChIKey: PNCDIWXIHLRKGG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from recombinant human kappa-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 4603 nM (pChEMBL 5.340000152587891)
Descriptors: MW 452.55, ALogP 6.08, HBA 4, HBD 1, PSA 64.79, QED 0.37
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])o1)C(=O)O
InChIKey: NZIOSFAHAYLFRF-GXRJOMEUSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 308.18, ALogP 0.25, HBA 7, HBD 4, PSA 177.13, QED 0.31
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(Cl)ccc3F)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: OLLNGTMXDVKPPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human U937 cells assessed as decrease in PGE2 release using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 5 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.33, ALogP 7.36, HBA 2, HBD 1, PSA 37.91, QED 0.29
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl
InChIKey: SNXZLJPTQJSGBF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)cc1OC
InChIKey: JBAHLGPOCRITQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 553.55, ALogP 2.14, HBA 8, HBD 3, PSA 182.4, QED 0.33
Compound (SMILES): CC1(C)Oc2cc(C#Cc3c(F)cccc3C(F)(F)F)ccc2-c2nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: OAWIOKJTCUEUDK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 12.65 nM (pChEMBL 7.900000095367432)
Descriptors: MW 512.47, ALogP 6.67, HBA 4, HBD 1, PSA 85.49, QED 0.23
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)N4CCN(C)CC4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: SRPHOEIXOXJNNU-JMMSSZQXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FKBP12 expressed in Escherichia coli assessed as inhibition of FK506 mediated FKBP12 binding to calcineurin using serine/threonine phosphatase as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by biomol green dye based spectrophotometric method
Measurement: IC50 = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 918.18, ALogP 4.86, HBA 14, HBD 2, PSA 190.91, QED 0.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KPNPTRSSAFFCTG-XBCNTNFSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1049.25
Compound (SMILES): CN(C)CCC1CC2OC(Cc3ccccc32)O1
InChIKey: JQQBUOAMFHBJIU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.37, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c(-c3ccc(C)cc3)c3c(nc21)COC3=O
InChIKey: XQIVSOWGERBFQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 337.34, ALogP 1.75, HBA 6, HBD 1, PSA 94.05, QED 0.72
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)(C(C)C)CC3)nc12
InChIKey: MFFBYWZPNDOEPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 447.6, ALogP 4.05, HBA 7, HBD 2, PSA 83.92, QED 0.72
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3cc(F)ccc3F)cc2)sc1S(N)(=O)=O
InChIKey: YNKWCMMFCLRLDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 437.49, ALogP 3.25, HBA 5, HBD 1, PSA 93.36, QED 0.66
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CS(=O)(=O)C1
InChIKey: HUJJAVLFJNZCBV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 499.42, ALogP 3.23, HBA 5, HBD 1, PSA 96.54, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VIJAYCRGMXEAAI-IRLNSCPWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1695.06
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: AMEZIZUFNQNCRU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 456.5, ALogP 2.98, HBA 7, HBD 0, PSA 76.78, QED 0.43
Compound (SMILES): NC(=O)c1cccc(CCN(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: HSCPXDPGPWYINM-NMNPZVDOSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to human NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetric method
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 528.57, ALogP -1.14, HBA 12, HBD 6, PSA 228.96, QED 0.16
Compound (SMILES): COc1ncc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cn1
InChIKey: FKTYYXWRHOBTAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.5, ALogP 3.29, HBA 8, HBD 2, PSA 115.91, QED 0.51
Compound (SMILES): COc1cc2c(Nc3cc(Cl)c(OC)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: YCLIWTLPTXAGPQ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human N-terminal His6-tagged Myt1 kinase domain (75 to 361 residues) by isothermal titration calorimetry
Measurement: Kd = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C#N)cc2)n2ncnc2c1
InChIKey: PTTWJWRRPHSFRN-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: PHD1 Enzyme Assay: The IC50 values for the PHD1 enzyme (residues 1-407) were determined by mixing increasing amounts of a compound of the invention with a fixed amount of the enzyme (20 nM final concentration) and peptide substrate (Asp-Leu-Asp-Leu-Glu-Ala-Leu-Ala-Pro-Tyr-Ile-Pro-Ala-Asp-Asp-Asp-Phe-Gln-Leu, 1 μM final concentration) and 2-oxoglutarate (0.5 M final concentration) in an assay buffer comprising 30 mM 2-(N-morpholino)ethanesulfonic acid pH 6.0, 2 mM sodium ascorbate, 100 μM dithiothreitol, 2 mg/ml bovine serum albumin, 60 μg/ml catalase enzyme and 1 μM iron (II) sulphate (FeSO4). The reaction was conducted by pre-incubating the PHD1 enzyme in the presence of a compound of the invention for 60 minutes at room temperature. The activity of the free enzyme was measured by adding the peptide, the 2-oxoglutarate and sodium ascorbate (see above for final concentrations). The assay was quenched by the addition of 30% v/v trichloroacetic acid (final concentration 5%). The amount of product released was measured using a UPLC-MS (Agilent 1290 with an ABSciex 4000qTrap Mass Spectrometer). Data were analysed using the classical isotherm equation for the determination of IC50.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 277.29, ALogP 2.23, HBA 5, HBD 1, PSA 83.08, QED 0.78
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)nc1
InChIKey: QITDMZAZRQGDJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 313.21, ALogP 3.13, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CCC2CC2)C1
InChIKey: DKPPZBXQLWTONY-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 451.5, ALogP 2.33, HBA 6, HBD 2, PSA 100.09, QED 0.54
Compound (SMILES): Cn1c2ccc(-c3ccccc3)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: VMONUKOAYAMZIR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 522.67, ALogP 6.09, HBA 6, HBD 1, PSA 68.92, QED 0.22
Compound (SMILES): CC[C@@H](Cn1ccc(-c2ccc(F)cn2)n1)N(C)C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: VFSSJHGGWPJHRS-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 433.49, ALogP 3.52, HBA 7, HBD 0, PSA 81.73, QED 0.45
Compound (SMILES): CCOc1nccc2c1[C@H](c1ccc(C#N)cc1OC)C(C#N)=C(C)N2
InChIKey: ANOXKDNMHLYCBG-GOSISDBHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GAL4-fused human GR LBD (443 to 777 residues) expressed in CHO-K1 cells assessed as inhibition of dexamethasone-induced transactivation activity after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 346.39, ALogP 3.72, HBA 6, HBD 1, PSA 90.96, QED 0.91
Compound (SMILES): COC1CCN(Cc2ccc(C#Cc3ccc4c(c3)CC[C@@H]4N[C@H](C(=O)NO)[C@@H](C)O)cc2)CC1
InChIKey: LAFKGIXTMXJSOO-VHEIIQRDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.61, ALogP 2.53, HBA 6, HBD 4, PSA 94.06, QED 0.28
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CC(=O)NO)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: NCCBODSVEHDUGR-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.46, ALogP 1.81, HBA 6, HBD 4, PSA 131.33, QED 0.29
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1c[nH]c3ccccc13)n2CCN1CCOCC1
InChIKey: OZXSCORMLCXALA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 469.59, ALogP 4.91, HBA 6, HBD 1, PSA 72.11, QED 0.37
Compound (SMILES): CCOc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: OLSYLXLXFVIGDV-PGUFJCEWSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 698.75, ALogP 8.8, HBA 5, HBD 1, PSA 57.7, QED 0.18
Compound (SMILES): CCCOc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: CMVDAUCLRSYBDY-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 316.35, ALogP 3.41, HBA 5, HBD 3, PSA 86.99, QED 0.68
Compound (SMILES): CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c3c2)CC1
InChIKey: BNAXHIOTDMDOLF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.01, ALogP 4.3, HBA 5, HBD 1, PSA 57.58, QED 0.43
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
InChIKey: NIIBSIMWHVDFED-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 445.52, ALogP 4.08, HBA 7, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCCCC2)cc1
InChIKey: ITEQUDTWMLZYIE-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 473.52, ALogP 4.77, HBA 3, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc(C(F)(F)F)c1
InChIKey: SBQNECOKZYOWMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.61, ALogP 4.74, HBA 9, HBD 2, PSA 104.62, QED 0.3