lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1
InChIKey: VTJXGUKIIWTSQP-ATHPGAMDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP -0.71, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)OCC(Cl)(Cl)Cl
InChIKey: XJUOBRQREFSZQT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.85, ALogP 4.31, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)C[C@]1(CN3CCC1CC3)O2
InChIKey: ODJIFYSKMKGDHC-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at 5-HT1B receptor in HEK293 cells by FMP dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.33, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CN1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1=O
InChIKey: NXCNMBDRRSLYBU-OKILXGFUSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 4774.5 nM (pChEMBL 5.320000171661377)
Descriptors: MW 434.47, ALogP 3.55, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)CCCCn2cc(C(=O)O)nn2)c1
InChIKey: CBSGPKCRCQYQBC-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-FR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 506.54, ALogP 2.64, HBA 7, HBD 3, PSA 150, QED 0.32
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)CCC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: TYCNIAHUXCRTIA-IUXPMGMMSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 360.44, ALogP 3.72, HBA 5, HBD 2, PSA 66.38, QED 0.68
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3n[nH]c4ccccc34)CC2)c1
InChIKey: HQUSWISCKAODEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 73.49, QED 0.56
Compound (SMILES): COc1cccc2[nH]cc(-c3cc(-c4ccccc4)oc3-c3ccccc3)c12
InChIKey: YEIMVHHFMFOHPQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.43, ALogP 6.77, HBA 2, HBD 1, PSA 38.16, QED 0.38
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2ccc(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: LYXJJUVABRQDQS-SFHVURJKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.56, ALogP 4.55, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: BSDMEWYLVBCZOO-ONGXEEELSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.44, ALogP 2.99, HBA 5, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)c(F)c4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: BCDTWPYNLQYQJL-OAQYLSRUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.46, ALogP 4.5, HBA 5, HBD 1, PSA 79.46, QED 0.63
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CZQQVTYVWZUYCX-ZXYZSCNASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity against mouse MC5R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3cc[nH]c3c2)cc1.[I-]
InChIKey: BFTLAHZGWZVJPD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as peak currents treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.49, ALogP 5.09, HBA 1, HBD 1, PSA 25.02, QED 0.57
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCOCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: FTBFHSBOOZZAAM-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.67, ALogP 3.77, HBA 8, HBD 0, PSA 64.24, QED 0.56
Compound (SMILES): CCN(C)C(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: LVCCZHVUVJNRLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 478.64, ALogP 5.61, HBA 5, HBD 0, PSA 67.67, QED 0.38
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C4CN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
InChIKey: JTXHXYXYGGEYBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3 BD1 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 698.77, ALogP 3.32, HBA 12, HBD 1, PSA 144.55, QED 0.22
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCOCCN2c3ccccc3Sc3ccccc32)cc1
InChIKey: LGBPBKNNJPNGRN-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 504.7, ALogP 4.58, HBA 6, HBD 2, PSA 70.83, QED 0.35
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2nsc3ccccc23)CC1)(c1ccccc1)c1ccccc1
InChIKey: NNHUSJMVRFFWKB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 484.67, ALogP 4.88, HBA 5, HBD 0, PSA 39.68, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(CC3CCOCC3)nc(N3CCNCC3)c2)cc1
InChIKey: JZTJDKUPEDCVKO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 367.49, ALogP 3.14, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): Cc1ccc(O)cc1-c1nc(C(N)=O)c2[nH]c(=O)n(CCc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: GCIUVXYMBZUSCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.31, ALogP 3.45, HBA 6, HBD 3, PSA 126.89, QED 0.42
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(OC(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: QQTFNQJWRWAZKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1387.9 nM (pChEMBL 5.860000133514404)
Descriptors: MW 480.44, ALogP 4.41, HBA 5, HBD 1, PSA 96.38, QED 0.59
Compound (SMILES): CNc1ncc2cc(-c3cc(Br)ccc3Br)c(=O)n(CCCCN)c2n1
InChIKey: FEWQJQIZQOZLRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length NanoLuc fused SIK3 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.19, ALogP 3.76, HBA 6, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2OC)=C1C
InChIKey: FZZRNNZRLOPQDH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 443.93, ALogP 4.33, HBA 5, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(CNC3CCN(Cc4ccccc4)C3)o2)cc1
InChIKey: FKBZPOPRHZPSRO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET-based fluorescent analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.42, ALogP 4.12, HBA 5, HBD 1, PSA 54.19, QED 0.67
Compound (SMILES): CC(C)OC(=O)[C@@H](Cc1ncccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: UMUQEMHROZVOTF-LJQANCHMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-induced human THP-1 cells expressing GFP-tagged ASC assessed as disruption of ASC speck formation pretreated for 2 hrs with LPS followed by compound addition for 30 mins and further incubated with zVAD-FMK and nigericin for 1 hr by Hoechst 33342 staining based analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 409.49, ALogP 3.57, HBA 6, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): CC(C)[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: FQZVWWGALUEODH-CQSZACIVSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.39, ALogP 3.06, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)C[C@@]23C[C@@H]4C[C@@H](C[C@@](O)(C4)C2)C3)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: CQWQFVNFRPNLID-DRGWLBTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST tagged BTK (2 to 659 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 526.64, ALogP 5.02, HBA 7, HBD 5, PSA 142.26, QED 0.27
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC3
InChIKey: UCGXXGOWEGSYJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 420.51, ALogP 4.54, HBA 5, HBD 1, PSA 63.94, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCc3cc(=O)n4c(c3C3CC3)SCC4C(=O)O)o2)cc1
InChIKey: ODEUTUCXZPLQQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.62, ALogP 5.1, HBA 8, HBD 1, PSA 98.22, QED 0.48
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
InChIKey: CTSDMCNSBRVZGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by kinome scan assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 728.77, ALogP 6.31, HBA 9, HBD 2, PSA 108.5, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](N)CCON=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: IJDVJFDIZHGCCP-AUUFLVQBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTSR1 expressed in HEK293 cells assessed as Galphaq-mediated modulation of IP production incubated for 90 mins by IP-one HTRF assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 820.95, ALogP -2.44, HBA 12, HBD 11, PSA 367.52, QED 0.02
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: UGISTPKBCRPMAL-LBPRGKRZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3203 nM (pChEMBL 5.489999771118164)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(C)cc(C3=CCCC3)cc2C)[C@H]1NC(C)=O
InChIKey: CIASYMQYYMEUJN-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 468.64, ALogP 4.82, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIKey: AQBBPTRNEDUTLL-DDFXLWFNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: In Vitro Enzyme Assay: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.5 nM and 50 μM, respectively. Reactions were allowed to proceed for 30 minutes at room temperature before the addition of 100 μL Malachite Green. After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer. The concentration of inorganic phosphate was determined using a phosphate standard curve.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.85, ALogP 0.83, HBA 10, HBD 4, PSA 182.91, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cccc4ccccc34)cc2)cc1
InChIKey: DXYSXKJWZKQHHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 359.45, ALogP 4.82, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: PPQSZAVBAJMLRF-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: AZUGZDWCCRNTDK-CALCHBBNSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1083.5 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.49, ALogP 3.83, HBA 6, HBD 3, PSA 96.17, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(/C=C/C2CCC(F)(F)CC2)c(C#N)cn1
InChIKey: NPEKVECPUVWNMA-ONEGZZNKSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of His-tagged TEAD3 (unknown origin) preincubated for 30 mins followed by biotinylated lipid pocket addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 317.34, ALogP 3.92, HBA 3, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(Cl)cc1)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: HBTVFDCJXRLIMO-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 567.16, ALogP 5.1, HBA 6, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
InChIKey: FUOLFAHJLGZFME-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.52, ALogP 4.88, HBA 4, HBD 3, PSA 97.11, QED 0.36
Compound (SMILES): CS(=O)(=O)NC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: QXFBTYPBHYOEMX-ZWSORDCHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.61, ALogP 2.35, HBA 7, HBD 3, PSA 112.55, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC[C@H](O)COc1ccc2ccc(=O)oc2c1
InChIKey: HYRFPAVOHDBWCI-INIZCTEOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 1.81, HBA 7, HBD 2, PSA 109.08, QED 0.31
Compound (SMILES): O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)NC1CCCCCC1
InChIKey: LJWGWJLCHFYATI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HCT-116 cells assessed as reduction in kynurenine level incubated for 48 hrs
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.28, ALogP 4.99, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cocn2)n2c(nc3cc(F)ccc32)N1
InChIKey: ACCHGNAJZQGCTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-BFC as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.36, ALogP 3.4, HBA 7, HBD 1, PSA 82.18, QED 0.72
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: BNBSRTPGYQWHJJ-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.63, ALogP 4.69, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccc(C4c5ccc(O)cc5Oc5cc(O)ccc54)c(C(=O)O)c3)C2)nc1
InChIKey: CWLHKJWOLFDCHM-KRWDZBQOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5217 nM (pChEMBL 5.28000020980835)
Descriptors: MW 633.71, ALogP 3.69, HBA 9, HBD 6, PSA 187.34, QED 0.15
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccccn2)ncc1C(N)=O
InChIKey: VEOVUUQKOGPBHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.37, ALogP 3.07, HBA 6, HBD 3, PSA 102.16, QED 0.64
Compound (SMILES): O=C1NC(Nc2cccc(OC(F)F)c2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: IRBWROIEALHOPH-NSIKDUERSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 386.38, ALogP 3.84, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CCOC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BDMXFIMYKGLQAL-MEFZMRIGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.49, ALogP 3.16, HBA 6, HBD 2, PSA 75.61, QED 0.73
Compound (SMILES): Cc1nc2c(c(C)c1O)/C(=C/c1ccc3ccccc3n1)C(=O)N2
InChIKey: CSKXBCHNPARCGH-ZROIWOOFSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using MEK1 as substrate incubated for 40 mins by gamma33P-ATP based scintillation counter analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 317.35, ALogP 3.44, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(Cl)s1
InChIKey: WYPYYUPYCYVRGI-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.91, ALogP 4.97, HBA 7, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): COCc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: BZQOGTTUTCCEIL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN2A receptor by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.31, ALogP 2.52, HBA 8, HBD 0, PSA 84.18, QED 0.59
Compound (SMILES): CC1CNCCC12C=Cc1ccc(Cl)cc1O2
InChIKey: XFORLCSWVOJYSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.74, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIKey: IVRBIACRKQZTJW-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 579.7, ALogP 4.18, HBA 8, HBD 3, PSA 123.32, QED 0.28
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc23)cc1
InChIKey: JJPAZEYTVSKMAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 369.37 nM (pChEMBL 6.429999828338623)
Descriptors: MW 555.99, ALogP 6.26, HBA 5, HBD 1, PSA 70.59, QED 0.31
Compound (SMILES): C/C=C\Cc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: BLYWHFTVWVWKCE-CSWDMDPZSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.43, ALogP 4.14, HBA 2, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(C3CC3)cc2)c2ccc(OC)cc12)C(=O)O
InChIKey: ATLBKEBVHANWAR-ZWGOZCLVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.47, ALogP 3.78, HBA 5, HBD 1, PSA 85.6, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1Nc1ccccc1[N+](=O)[O-]
InChIKey: RAEPGZOJNIDSPO-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged human recombinant AspH (315 to 758 residues) expressed in Escherichia coli BL21 (DE3) cells by SPE-MS analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 303.23, ALogP 2.13, HBA 6, HBD 3, PSA 142.66, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(Br)cc1
InChIKey: UPAKNGUBVJPMDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 477.32, ALogP 4.47, HBA 6, HBD 2, PSA 107.72, QED 0.52
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
InChIKey: ONUFUYUXMONZFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5092 nM (pChEMBL 5.289999961853027)
Descriptors: MW 445.62, ALogP 1.15, HBA 8, HBD 2, PSA 108.63, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(Br)ccc32)N1
InChIKey: DLEXZAGDQOLXRC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-BFC as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.27, ALogP 4.63, HBA 6, HBD 1, PSA 69.29, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3ccccn3)C2)c1
InChIKey: UCSMZVJPTHKUHN-CYBMUJFWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 320.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): Fc1ccccc1CC1CCN(CC#Cc2ccc3[nH]ncc3c2)CC1
InChIKey: DGEWDUKPGOVUNO-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 assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 347.44, ALogP 4.01, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CC(C)=CCOc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: JHWUWRGGFHIVMY-CMDGGOBGSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 379.46, ALogP 4.37, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
InChIKey: QSZLRCIREBTJEI-IABCPXIESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 3410.88
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIKey: YDTHKQISEOGROC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat 5-HT2A receptor assessed as inhibition constant measured after 60 mins by competitive binding assay
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 608.18, ALogP 6.06, HBA 5, HBD 0, PSA 60.93, QED 0.23
Compound (SMILES): COC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: VALKBDVUFHAEMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.85, ALogP 3.43, HBA 7, HBD 3, PSA 119.23, QED 0.51
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CCN(C)C)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: GUBAXMRVTIMLGI-JHOUSYSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human CatD using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 616.8, ALogP 4.1, HBA 7, HBD 3, PSA 103.37, QED 0.33
Compound (SMILES): CCOc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: QWGMHLJVSGXXTL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 242.25, ALogP 3.16, HBA 3, HBD 0, PSA 45.91, QED 0.83
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HKPIERLZGGUUMI-SCFUHWHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human KOR assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.38, ALogP 1.67, HBA 8, HBD 4, PSA 112.66, QED 0.49
Compound (SMILES): O=C1NC(Nc2ncccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NLNMWQUTXDGLJU-WDZFZDKYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): O=S(=O)(Oc1cccc(Br)c1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(-n2ccnc2)cc1
InChIKey: CNOJWBLQWGAJGX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 329.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 565.45, ALogP 5.2, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): COc1ccnc2[nH]cc(C3=CCCN(C)C3)c12
InChIKey: LZVMEEZIJRBYQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD form 5-HT2A (unknown origin) expressed in Flp-In-T-Rex-293 membrane by Microbeta scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 243.31, ALogP 2.29, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): O=C(CCl)NC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: MKWLNXUIWPRODH-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 406.92, ALogP 4.13, HBA 4, HBD 1, PSA 58.12, QED 0.65
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CN(C)C3)c2)cc(C(F)(F)F)n1
InChIKey: AZDPSEDNWMOWHH-JTQLQIEISA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.36, ALogP 2.44, HBA 6, HBD 0, PSA 50.08, QED 0.85
Compound (SMILES): COc1cc(-c2cnc3cc(NC(=O)C4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: JXJARIRMZQINMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 500.5, ALogP 3.87, HBA 7, HBD 2, PSA 103.19, QED 0.49
Compound (SMILES): Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c1C(F)(F)F
InChIKey: DBRWUXUKKXNIII-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK phosphorylation measured after 4 hrs by HTRF assay
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 606.07, ALogP 5.34, HBA 8, HBD 2, PSA 92.43, QED 0.38
Compound (SMILES): COC(=O)C(Cc1cc(OC)cc(OC)c1I)NC(=O)CNCc1ccccc1
InChIKey: OGMQDSKUQOBJFU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.34, ALogP 2.3, HBA 6, HBD 2, PSA 85.89, QED 0.38
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)c1
InChIKey: SLASCWRMZKEXMD-ALOJWSFFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 3428 nM (pChEMBL 5.460000038146973)
Descriptors: MW 602.77, ALogP 4.31, HBA 9, HBD 3, PSA 137.96, QED 0.27
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1Cc1ccccc1
InChIKey: RILOILNCNNDZSP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.95, ALogP 5.87, HBA 3, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)N(C)C3CC3)c(OC)c2)cn1
InChIKey: NJMKEYLTIHAWEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 163.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 445.52, ALogP 4.16, HBA 7, HBD 0, PSA 74.41, QED 0.43
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc5c(ccn5C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZFFOQWCQWWHTIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 601.11, ALogP 7.08, HBA 8, HBD 2, PSA 102.77, QED 0.17
Compound (SMILES): COc1cc(-c2cnc3cc(N4CC(N(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: JDNFAAUUFUBZKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 471.51, ALogP 3.25, HBA 7, HBD 1, PSA 71.34, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nc(C)c(C)s1
InChIKey: DJGWUBNPTFKRSO-DIFFPNOSSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 384.51, ALogP 4.02, HBA 4, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(C(F)(F)F)c2)=C1C
InChIKey: QOTCOJVUJXIHSJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.9, ALogP 5.34, HBA 4, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)CCCc2ccc(-c3cccnc3)s2)cc1
InChIKey: ZLLZZRRWTWGHMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation by Fluo4-AM based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.49, ALogP 4.46, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Fc1cc(-c2cncc3ccccc23)ccc1C(F)(F)F
InChIKey: HLIHDKYFRZTHEH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.25, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): Nc1ccc2cc(OCCOCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: KSINOUZCQBUXCJ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tagged human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.005% Tween20 and 2% DMSO by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MUEFQHSUCVGKRN-BQVMBELUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 359.35, ALogP -1.48, HBA 10, HBD 4, PSA 167.33, QED 0.44
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: VYCGSIVULARDLE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 14.63 nM (pChEMBL 7.829999923706055)
Descriptors: MW 664.21, ALogP 6.9, HBA 8, HBD 2, PSA 115.44, QED 0.2
Compound (SMILES): CN(C)C(=O)C(CCN(CCO)[C@@H]1C[C@H]1c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
InChIKey: PTWUCXQTDONCCL-RRPNLBNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 477.05, ALogP 4.95, HBA 3, HBD 1, PSA 43.78, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1
InChIKey: VXYSKFCQDLEGDW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using STK-substrate 2-biotin as substrate incubated for 15 mins in presence of 2.4uM ATP by HTRF assay
Measurement: IC50 = 4.012 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.57, ALogP 3.95, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): c1ccc(CC2CCN(CCCc3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: FWWJDWNCLKHIRQ-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 assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.48, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(C(C)C)cc2)CC1
InChIKey: NJUGOZRVZRFICX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 486.66, ALogP 5.82, HBA 4, HBD 2, PSA 56.84, QED 0.37