lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc[nH]n1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: PKZAXPNFXCVYCX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 304.31, ALogP 2.37, HBA 5, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): Cc1nc(-c2nc3ccccn3c2NC2CCCCC2)c[nH]1
InChIKey: SJIKQFXGOCMWQR-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 96510 nM (pChEMBL 4.010000228881836)
Descriptors: MW 295.39, ALogP 3.78, HBA 4, HBD 2, PSA 58.01, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc1OC
InChIKey: KZUGTQOTBXXYQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.35, ALogP 3.9, HBA 9, HBD 0, PSA 97.32, QED 0.45
Compound (SMILES): COc1ccccc1-c1nnc(-c2cc3cc(Cl)ccc3o2)o1
InChIKey: OWWZONVQAHWLHJ-UHFFFAOYSA-N
Target: Anoctamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ90
Assay: Inhibition of YFP-fused ANO2 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.74, ALogP 4.81, HBA 5, HBD 0, PSA 61.29, QED 0.54
Compound (SMILES): CCCC(C)c1noc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: JLNCXRWHHUIHNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 321.38, ALogP 4.75, HBA 5, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): O=S(=O)(NC1C=C[C@H](O)[C@@H](CO)O1)c1ccc(O)cc1
InChIKey: KAFRAVCUIRHYFC-WIKAKEFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 301.32, ALogP -0.7, HBA 6, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: DGGAFLMUGXDMNX-NHRYRXKOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant His-tagged human Bcl-xL expressed in Escherichia coli assessed as inhibition constant by SPR analysis
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 2682.05
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1cccc(CO)c1)CC2
InChIKey: QVNRJIFJKAFCPD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 1959 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.5, ALogP 3.81, HBA 7, HBD 3, PSA 101.88, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: DKBSGYPCHLEGLU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 520.4, ALogP 3.66, HBA 7, HBD 6, PSA 181.97, QED 0.2
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(C(=O)NCC(F)(F)F)cc3s2)o1
InChIKey: MMFLOBKIGRXPRE-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human HL expressed in human COS7 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.4, ALogP 0.63, HBA 9, HBD 3, PSA 170.17, QED 0.33
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccnc(C)c1
InChIKey: MZJRTLUPQNJAJJ-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 336.4, ALogP 2.35, HBA 5, HBD 1, PSA 78.25, QED 0.87
Compound (SMILES): N#Cc1cc(N/C(=N\O)c2nonc2SCCNC(=O)CS(N)(=O)=O)ccc1F
InChIKey: KHGFORSNYGNDSO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 24 hrs by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 443.44, ALogP -0.17, HBA 10, HBD 4, PSA 196.59, QED 0.11
Compound (SMILES): CN(C)C(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: RBBGYRNIIDIURS-SANMLTNESA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 530.67, ALogP 3.93, HBA 6, HBD 3, PSA 122.35, QED 0.37
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@@H](COCc1cn(CCCCCCN[C@@H]9[C@@H](O)[C@@H](O)[C@H](O)[C@H]%10COC(=O)N%109)nn1)O2)O[C@@H]8COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]8COC(=O)N82)nn1)O[C@@H]7COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]7COC(=O)N72)nn1)O[C@@H]6COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]6COC(=O)N62)nn1)O[C@@H]5COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]5COC(=O)N52)nn1)O[C@@H]4COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]4COC(=O)N42)nn1)O[C@@H]3COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]3COC(=O)N32)nn1
InChIKey: GZABTGCLGYGLDD-GSPSZEOCSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of Lysosomal alpha-mannosidase in wild-type human fibroblast cell lysates using 4-methylumbelliferone alpha-D-mannopyranoside as a reporter substrate incubated for 60 mins by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 3903.21
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CC(C)CNC3=O)cc(C)c1Cl
InChIKey: NPRBBGWHYUDQBX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 553.53, ALogP 6.97, HBA 5, HBD 1, PSA 61.08, QED 0.26
Compound (SMILES): COc1ncc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F
InChIKey: ZTSUJABPDFAIGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.44, ALogP 3.59, HBA 7, HBD 2, PSA 106.46, QED 0.31
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(OCC3COC3)c2)c(=O)n1-c1ccccc1
InChIKey: TVUJZRDILIPRHT-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Agonist activity at TrkB (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of BDNF by fluorescence complementation assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.46, ALogP 2.49, HBA 8, HBD 1, PSA 104.55, QED 0.46
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to recombinant human full-length N-terminal GST-tagged CDK2/cyclin A2 expressed in baculovirus expression system using modified Histone H1 as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 901.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc(N3CCOCC3)n2)cn1
InChIKey: HROJOEXOVRGYRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 689.67, ALogP 3.91, HBA 10, HBD 2, PSA 146.46, QED 0.25
Compound (SMILES): O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(OC(F)(F)F)c6)c5c4)cc32)c1
InChIKey: VPCDGBHJFMXPOL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 540.54, ALogP 7.96, HBA 4, HBD 1, PSA 56.39, QED 0.22
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCOCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: ZEPOIXBVVRUQAI-CMDGGOBGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 560.68, ALogP 4.37, HBA 8, HBD 3, PSA 116.78, QED 0.12
Compound (SMILES): CN1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C4CC4)C3)c2)C1
InChIKey: QFRIGJQJVRCBFQ-HNNXBMFYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 523.46, ALogP 2.09, HBA 7, HBD 1, PSA 100.43, QED 0.62
Compound (SMILES): C=CCN1C(=O)C(O)(CC(=O)c2ccc3ccccc3c2)c2ccccc21
InChIKey: IJNQZAMDGJJWJR-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 357.41, ALogP 3.83, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccccc3F)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: LBETYHWTGGCABN-DZBNJKESSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]R-PIA from recombinant mouse A1AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 515.55, ALogP 2.65, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): O=C(CCc1csc(CCc2cc(O)c(O)c(O)c2)n1)NO
InChIKey: OXYZOWVVGPVUFO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 19531 nM (pChEMBL 4.710000038146973)
Descriptors: MW 324.36, ALogP 1.48, HBA 7, HBD 5, PSA 122.91, QED 0.31
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: CPGYMCGDRVZGLU-KMKOMSMNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 455.27, ALogP 2.91, HBA 8, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIKey: DQGQXFRCIYCGOE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human N-terminal tagged human HDAC4 expressed in HEK293T/17 using Boc-[TFA-Lys]-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 779.85, ALogP 4.49, HBA 12, HBD 5, PSA 217.19, QED 0.04
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: WTGSPWFNBNZLCR-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.5, ALogP 4.99, HBA 4, HBD 3, PSA 85.94, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(OCc3ccccc3)cc2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: SMLCRTASVUVBOQ-TUBBLJCVSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Sirt2 as substrate measured at 5 mins interval for 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 678.79, ALogP 5.8, HBA 8, HBD 4, PSA 173.57, QED 0.08
Compound (SMILES): CCCn1c(NC(=O)c2ccnn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: BGOMOJBGMYPZEO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 2.02, HBA 7, HBD 2, PSA 117.06, QED 0.66
Compound (SMILES): O=C(CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIKey: PHWPEULWFLWFAR-RTBURBONSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged VEGFR3 (N799 to R1298 residues) expressed in sf9 cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]-ATP by scintillation counting method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 563.48, ALogP 6.61, HBA 4, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O
InChIKey: YALZXZYFCQHHIY-LEWJYISDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 419.53, ALogP 3.38, HBA 4, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccccc3)cc2)ccc1N
InChIKey: SNQFCZPXRUXUGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 361.4, ALogP 3.67, HBA 4, HBD 3, PSA 93.45, QED 0.6
Compound (SMILES): CN1CCN(c2nc(N)nc(COc3ccccc3)n2)CC1
InChIKey: FRSPYOUEGGGSKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 300.37, ALogP 0.78, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](N)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XCBICKGEMRFEML-XBNNLADJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 673.43, ALogP -2.38, HBA 20, HBD 7, PSA 335.44, QED 0.11
Compound (SMILES): Br.CCOc1ccc(-c2n[nH]cc2C2=NCCN2)cc1
InChIKey: HAVIRKAOVIIOIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 1.83, HBA 4, HBD 2, PSA 62.3, QED 0.88
Compound (SMILES): COc1cc(/C=C/C(=O)NO)ccc1OCCN(C)C(=O)c1ccccc1O
InChIKey: SJRQWJPPQGTGSY-CSKARUKUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 386.4, ALogP 2.07, HBA 6, HBD 3, PSA 108.33, QED 0.36
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCN4CCOCC4)CC3)c[nH]c12
InChIKey: GMIQJWKIKIPZJZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in human CD14-positive monocytes assessed as reduction in LPS-stimulated TNFalpha secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by Alpha screen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.66, ALogP 3.17, HBA 5, HBD 2, PSA 108.73, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC1CCCC1
InChIKey: XRNYMDLTXKVPLN-DAFNUICNSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in CHO cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 548.68, ALogP 4.52, HBA 7, HBD 1, PSA 83.58, QED 0.25
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@H]1F
InChIKey: VCQOBZFBBCCJRO-LUTUWXHWSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.29, ALogP -0.91, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): COc1ccc(-c2c(-c3ccc(N)cc3)noc2CC(=O)O)cc1
InChIKey: ABXQUPPLRQQTGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.34, ALogP 3.23, HBA 5, HBD 2, PSA 98.58, QED 0.7
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: SYUNDQXGLSULAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCc3ccccc3C2)cc1O
InChIKey: ZNWPRCKQXLWZSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.41, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): S=C1Sc2cc(Cl)ccc2C2=NCCCN12
InChIKey: HFTPEFGKDFCIRR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IOVHNTGPBGVBFQ-QVSSDPGQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1720.97
Compound (SMILES): CO[C@H]1OC(OC2C[C@H]3CC[C@]2(C)OC3(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CIMUVLZQOULWRF-DAEHXFCQSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 332.39, ALogP 0.15, HBA 7, HBD 3, PSA 97.61, QED 0.68
Compound (SMILES): C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc3oc(=O)ccc3c2)n1
InChIKey: WGDNPPLGSJFDRR-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 814.6 nM (pChEMBL 6.090000152587891)
Descriptors: MW 490.57, ALogP 2.55, HBA 12, HBD 0, PSA 126.62, QED 0.12
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cscn4)c(CN)c3)ccc12
InChIKey: QMLWVSKDYLAYRJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 376.49, ALogP 4.29, HBA 6, HBD 2, PSA 87.05, QED 0.54
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1
InChIKey: NUJZHFZQKJRTQA-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.11
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4cc(-c5cnc([C@@H]6[C@@H]7CC[C@@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)sc43)c2)[nH]1)C(C)C
InChIKey: KKNGQEQFZFOZFU-FXAJQZSTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 794.98, ALogP 7.31, HBA 9, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(N)c3)cc2)ccc1N
InChIKey: XYHRQBMNCBKBPI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 376.42, ALogP 3.26, HBA 5, HBD 4, PSA 119.47, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(Cc2ccccc2F)n1C
InChIKey: CDUZQJYGUHPFQO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.48, ALogP 4.98, HBA 7, HBD 1, PSA 91.29, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)ccc1CN
InChIKey: WACYIZDLHZRJIP-UCKMRUJXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.6, ALogP 2.75, HBA 7, HBD 2, PSA 115.37, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: YGLDAPFXHILUIR-QQNBWGMNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 1606.77
Compound (SMILES): CCN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2O)c1
InChIKey: MFXKQHXOACNCJP-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate preincubated for 6 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.36, ALogP 3.74, HBA 4, HBD 1, PSA 66.84, QED 0.67
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cn[nH]n1
InChIKey: XYOZKNORWKKDSJ-UVTDQMKNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.43, ALogP 4.77, HBA 5, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): NC(=O)CNC(=O)[C@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIKey: PIEYONFDGVLHEN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.53, ALogP 0.8, HBA 10, HBD 2, PSA 144.39, QED 0.47
Compound (SMILES): CCC(CC)Cc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: YFXJTWALCVLVJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 359.86, ALogP 3.22, HBA 5, HBD 2, PSA 89.07, QED 0.71
Compound (SMILES): Cc1cc(-n2cc(-c3ccc(N)cc3)nn2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: FYZITHQCANUQCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.46, ALogP 2.41, HBA 8, HBD 1, PSA 108.69, QED 0.53
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CCS(=O)(=O)CC1
InChIKey: ZEBDXLBFXAILOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human full length RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 556.09, ALogP 3.69, HBA 9, HBD 1, PSA 120.09, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3c(C)c(Cl)c(=O)oc3c1)CC2
InChIKey: NYPFUFIHNHZTTO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 471.98, ALogP 5.38, HBA 6, HBD 0, PSA 61.14, QED 0.31
Compound (SMILES): O=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: IWOFJPISTOGMII-NCRNUEESSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human proMMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins in presence of APMA by fluorometric assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 999.14, ALogP 2.76, HBA 12, HBD 10, PSA 307.4, QED 0.02
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: MNGYUMAPTXRHRH-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 60 mins by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 383.46, ALogP 1.94, HBA 8, HBD 0, PSA 90.96, QED 0.67
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIKey: IMPOGCXTOZKPHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 9248 nM (pChEMBL 5.03000020980835)
Descriptors: MW 505.73, ALogP 5.75, HBA 7, HBD 0, PSA 46.42, QED 0.27
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(NC3CC3)n2)cn1)NO
InChIKey: JRQZWNGXFUQYOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.88, ALogP 3.1, HBA 8, HBD 4, PSA 116.99, QED 0.26
Compound (SMILES): CCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1
InChIKey: IEUKCRRKSPPPBR-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.57, ALogP 4.35, HBA 8, HBD 2, PSA 101.28, QED 0.33
Compound (SMILES): C=CC(=O)N1CCN(c2nnc(-c3ccccc3OC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: XBAGEJJGCQFWRR-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 518.98, ALogP 5.31, HBA 6, HBD 1, PSA 78.79, QED 0.36
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1coc2ccccc12
InChIKey: OWYGBCDGAWXBBK-NWLBSPLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)Nc2ccccc2N)CC(=O)NCc2ccccc2)c1
InChIKey: USDBLESFYQSNAR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.64, ALogP 4.84, HBA 4, HBD 3, PSA 104.53, QED 0.24
Compound (SMILES): CCC(=O)Nc1nc(CC)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)[nH]1
InChIKey: RUQMTZKGWWZPDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.54, ALogP 4.19, HBA 6, HBD 2, PSA 106.08, QED 0.44
Compound (SMILES): Cc1c(C2(C(F)(F)F)CC2)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(NCC(C)(C)C(=O)O)c1Cl
InChIKey: GMUBBGHCRSLTDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulated IL-17 secretion after 48 hrs by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 550.79, ALogP 7.52, HBA 5, HBD 2, PSA 80.29, QED 0.32
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CCO)n([C@H]3CCCNC3)c2n1
InChIKey: PKGOHWVMPQTAGB-VIFPVBQESA-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 Ser-112 residue by TR-FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.24, ALogP 1.71, HBA 5, HBD 3, PSA 93.17, QED 0.7
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: PBBMLLZQUIUGIV-CCZHJBKFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 840.97, ALogP 7.07, HBA 11, HBD 1, PSA 163.84, QED 0.08
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cc(O)cnc34)c(N3CCOCC3)cc2O1
InChIKey: TYPHJDRKQAXQMZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.45, ALogP 2.24, HBA 8, HBD 2, PSA 101.22, QED 0.68
Compound (SMILES): COC1(CCN2CC3(CCC(c4cccs4)(N(C)C)CC3)CC2=O)CCC1
InChIKey: BOHJKGADBUZLAU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.59, ALogP 4.26, HBA 4, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): N#CN1CCC(CC(=O)Nc2cc(-c3ccccc3)no2)C1
InChIKey: MWXORCURPAWGGU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 296.33, ALogP 2.47, HBA 5, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): COc1ccccc1/C=C/c1ccc(=O)n(-c2ccccc2)n1
InChIKey: BNBRVZAGWCMHBD-VAWYXSNFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.35, ALogP 3.41, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): NC(=O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: UZDAADDQDYMFTO-BBBNYMBOSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.35, ALogP -3.65, HBA 12, HBD 5, PSA 231.79, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(-c3nccs3)n[nH]c2c1
InChIKey: ZULFKUINRYIZQT-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 344.4, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(NCCN1CCN(c2ccc(I)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: WZQJLWDEOYLHHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 555.46, ALogP 4.33, HBA 4, HBD 2, PSA 50.85, QED 0.32
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)CCCc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QELHFWJQCDDNQW-CQAYMILNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 814, ALogP 3.35, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): CN1CCN(NC(=O)[S-])CC1.[Na+]
InChIKey: VLCZIWNQNGRILG-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 175.26, ALogP -0.21, HBA 3, HBD 2, PSA 35.58, QED 0.54
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2c(F)cccc12
InChIKey: YWKQWQPXUJFBNY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 31970 nM (pChEMBL 4.5)
Descriptors: MW 407.83, ALogP 5.66, HBA 3, HBD 1, PSA 59.3, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NSC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YPIQNQWJOBKIHM-QYOLMBQDSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 3620.23