lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4cccc(N)c4)cc23)c1F
InChIKey: LASQNXSZSIOOSF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.49, ALogP 3.87, HBA 6, HBD 3, PSA 130.83, QED 0.28
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: JIYSTYUGXTVTHE-SSNNPUIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incubated for 15 mins prior to DAMGO addition and measured for 90 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1169.43
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)c6[nH]ncc6c5)c4c3)cc2)CC1
InChIKey: POVQTJOYDXXPRI-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 447.55, ALogP 4.39, HBA 5, HBD 2, PSA 87.63, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: BESWCLXTJOWSJX-YTWXDBGOSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgprX1 expressed in BAM 8-22 activated-rat KNRK cells by fura2-AM dye based calcium imaging assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2079.45
Compound (SMILES): N#Cc1ccc(Nc2ccnc(-c3ccccc3)n2)cc1
InChIKey: BSRMTCCRYPMGOV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 272.31, ALogP 3.76, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): Cc1ccccc1OCC(=O)N(CCC(=O)O)Cc1cccc(F)c1F
InChIKey: JIDKPVDGLJZOKT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 363.36, ALogP 3.16, HBA 3, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): Cn1cc(-c2cccc(-c3coc4ccc(-c5cnn(C)c5)nc34)c2)cn1
InChIKey: XQQYRDDJENLAME-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.4, ALogP 4.3, HBA 6, HBD 0, PSA 61.67, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCC(=O)O)c3ccccc32)CC1
InChIKey: WYKAGKFOYGISHK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha1A receptor transfected in HEK293 cells co-transfected with Galpha16 assessed as reduction in intracellular calcium release incubated for 40 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.57, ALogP 4.27, HBA 5, HBD 1, PSA 57.94, QED 0.52
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCNCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: YKNBYIQXICDOOY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 558.62, ALogP 1.9, HBA 10, HBD 4, PSA 179.5, QED 0.2
Compound (SMILES): COc1cccc2cc[n+](-c3cccc(C(F)(F)F)c3)cc12.[Br-]
InChIKey: RAZHLGNIARMQRU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.29, ALogP 4.14, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): COc1cc(OC)c2c(N3CCCCC3)nc(-c3cc(C)c(OCC(=O)NO)c(C)c3)nc2c1
InChIKey: ILFZXICKBRNVAB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.54, ALogP 3.81, HBA 8, HBD 2, PSA 106.04, QED 0.4
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)NCCN1CCCC1
InChIKey: UFHFXVAGMNQCFF-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 493.59, ALogP 3.32, HBA 10, HBD 1, PSA 140.7, QED 0.13
Compound (SMILES): COc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(CCC(C)(C)O)nc12
InChIKey: XMCVOKUYKZIZJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.41, ALogP 3.87, HBA 6, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(F)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BGRSSTUNNJNVIK-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 469.52, ALogP 5.8, HBA 3, HBD 2, PSA 86.29, QED 0.39
Compound (SMILES): CCOC(=O)CNC(=O)Nc1c2c(c(Cl)c3c1CCC3)CCC2
InChIKey: QSJYPVMBFJVNHQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.82, ALogP 3, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: NEYFNISEEPBUIQ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.51, ALogP 1.63, HBA 7, HBD 1, PSA 120.23, QED 0.69
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: BIQWOYNAQDIDFE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.58, ALogP 3.32, HBA 7, HBD 3, PSA 164.97, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NUUCRVJEHQBAKP-CNZWOIIDSA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02734
Assay: Inhibition of rat alpha-2,3-N-ST3GALIII assessed as reduction in sialylated-product formation using Gal-beta1-4Glc and CMP-NeuSAc incubated for 1.5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 491.67, ALogP 4.86, HBA 5, HBD 3, PSA 126.92, QED 0.41
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(-c3ccnnc3)cc12
InChIKey: GPFNRRLZNNCYPR-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 439.45, ALogP 4.26, HBA 6, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3ccccc32)cc1
InChIKey: PCUHSWONNREECS-KZUJFRSNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 426.43, ALogP 3.37, HBA 6, HBD 4, PSA 114.26, QED 0.22
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(C(=O)O)cc2)c1C
InChIKey: TWOUDRJRIGZZPR-WYMPLXKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 452.93, ALogP 4.89, HBA 8, HBD 2, PSA 105.29, QED 0.32
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccc(C(C)(C)C)cc2)[nH]1)C(C)C.Cl.Cl.Cl.Cl
InChIKey: FXKYRSFCODUPSI-LLKZCWBVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.356 nM (pChEMBL 9.449999809265137)
Descriptors: MW 843.04, ALogP 7.26, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4cccc4)c3c2)cc1
InChIKey: MYANQKPFWWQTRW-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human Top1 expressed in baculovirus infected sf9 insect cells using supercoiled pBS (SK+) DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 5.26, HBA 7, HBD 1, PSA 78, QED 0.34
Compound (SMILES): Cc1c(O)c(=O)ccn1CCCC(=O)N1CCCC1c1nc2ccccc2s1
InChIKey: UGNAMSGGBGOPKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellman's reagent based UV-Vis spectrophotometric method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 397.5, ALogP 3.62, HBA 6, HBD 1, PSA 75.43, QED 0.71
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncsc23)[C@@H](C)C1
InChIKey: PNYQUBNPJRHAKF-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.53, ALogP 4.2, HBA 5, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): O=C(CP(=O)(O)O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZKCNCWODUJYASH-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Biochemical Assay: Assay Reaction ConditionsAssay Volume: 70 μlReaction Volume: 50 μlCD73: 0.3208 nMAMP: 15 μMAssay Buffer: 2 5 mM Tris-HCL, pH 7.4, 0.01% Brij-35, 0.01% BSA, 5 mM MgCl2Assay Procedure:Used 384 clear plate.Made dose titration of testing compounds in assay buffer, 10 points ½ log titrations in duplicates starting at 100 μM.Added 25 μl of CD73 to each well for a final concentration of 320 pM.Incubated at RT for 15 min.Added 25 μl of AMP to each well for a final concentration of 15 μM.Incubated at RT for 10 min.Added 10 μl of Malachite Green Reagent A, incubate at RT for 10 min.Added 10 μl of Malachite Green Reagent B, incubate at RT for 45 min.Read the Absorbance on Envision plate reader using excitation filter: Cy5 620 nM.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 548.28, ALogP 1.09, HBA 11, HBD 5, PSA 189.15, QED 0.15
Compound (SMILES): O[C@H]1CC[C@@H](c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c32)CC1
InChIKey: XZXJVMPFESCWIA-HRCADAONSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 459.52, ALogP 4.83, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): CNc1nc(C)c(C(=O)/C=C/c2ccsc2)s1
InChIKey: PFXMWFGUBAGIJP-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 JH1 domain expressed in baculovirus infected insect cells using poly-Glu-Tyr (51 to 68 residues) as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 17.64 nM (pChEMBL 7.75)
Descriptors: MW 264.38, ALogP 3.45, HBA 5, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cccc(O)c3)nc(N3CCOCC3)n2)cc1
InChIKey: WBXKQXOKVBXQSJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.46, ALogP 2.57, HBA 8, HBD 1, PSA 100.91, QED 0.67
Compound (SMILES): CN1CCN(c2nc3ncc(Cl)cc3n3cnnc23)CC1
InChIKey: FXKDRFDFQGJXIQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 303.76, ALogP 1.08, HBA 7, HBD 0, PSA 62.45, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(Br)c2Br)cc1
InChIKey: BWWCPTJDCGETQL-LSHDLFTRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant GST-tagged PARP-1 expressed in Escherichia coli assessed as reduction in NAD+-dependent ADP ribosylation incubated for 30 mins in presence and NAD by resazurin dye based fluorescence analysis
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 545.25, ALogP 4.73, HBA 6, HBD 2, PSA 81.18, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(Cl)cc2)c1=O
InChIKey: LSXZSMIKTAEFDS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 526.92, ALogP 5.49, HBA 7, HBD 2, PSA 114.79, QED 0.31
Compound (SMILES): N#Cc1ccc2c(Oc3ccc(OS(=O)(=O)F)cc3OCCn3ccc(=O)[nH]c3=O)cccc2c1
InChIKey: XVIQCYUMLUTRMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 1 hr by pico-green reagent based fluorescence analysis
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.46, ALogP 3.03, HBA 9, HBD 1, PSA 140.48, QED 0.37
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(N)(=O)=O)CC3)nc21
InChIKey: HQILJGFRNJSKKP-RDTXWAMCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 422.51, ALogP 0.35, HBA 8, HBD 3, PSA 143.44, QED 0.64
Compound (SMILES): Cc1cc(CN2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(Cl)n1
InChIKey: MSZCFMHHPOAAQM-ZDUSSCGKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.84, ALogP 3.8, HBA 6, HBD 0, PSA 59.21, QED 0.63
Compound (SMILES): CCCC(C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: PPJGKHSBFCONDB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.43, ALogP 3.93, HBA 3, HBD 3, PSA 95.66, QED 0.37
Compound (SMILES): Cc1cc(-c2ccnc(Nc3conc3C)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: SKNNFMDVIQSKOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.58, ALogP 5.18, HBA 8, HBD 2, PSA 105.83, QED 0.41
Compound (SMILES): O=C1c2ccccc2O[C@H](c2ccccc2[N+](=O)[O-])[C@]1(Br)[N+](=O)[O-]
InChIKey: QDGZPZFFDOYRGY-HUUCEWRRSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human DNMT3B expressed in Escherichia coli Rosetta-gamiTM 2(DE3) pLysS competent cells using biotinylated 6-FAM double strand DNA comprising unique CpG site [3H]-SAM incubated for 1 hrs by fluorescence based assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 393.15, ALogP 3.28, HBA 6, HBD 0, PSA 112.58, QED 0.34
Compound (SMILES): Cc1cccc(Cc2nc3nc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
InChIKey: JPJVTSFZKBWLKE-CALCHBBNSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.46, ALogP 3.89, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): NC(=O)c1ccc(NC(c2ccccn2)c2oc(CO)cc(=O)c2O)cc1
InChIKey: DKVFLIGZRBVYFT-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 367.36, ALogP 1.53, HBA 7, HBD 4, PSA 138.68, QED 0.52
Compound (SMILES): O=C(O)c1cc(C2CCCC2)ccc1O
InChIKey: OVJGNOGFFYBNDC-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 206.24, ALogP 2.75, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CC1
InChIKey: PXSHAABXTMUFOM-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.53, ALogP 3.22, HBA 4, HBD 2, PSA 99.06, QED 0.7
Compound (SMILES): Cc1cc(N2CCC3(CCN(Cc4ccc5nccnc5c4)C3)C2)n2ncnc2n1
InChIKey: HLGPZDMRMDKIIX-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 2.48, HBA 8, HBD 0, PSA 75.34, QED 0.52
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1cccc(Cl)c1
InChIKey: FGJJWAAUVHMWBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.77, ALogP 4.35, HBA 3, HBD 2, PSA 76.21, QED 0.75
Compound (SMILES): C[C@H](COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2)N1CCOCC1
InChIKey: XCMDNHLXXTUSBJ-HXUWFJFHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.65, ALogP 4.3, HBA 8, HBD 0, PSA 64.38, QED 0.37
Compound (SMILES): Cc1cc2[nH]nc(C(=O)Nc3ccc(CN4CCCC4)cc3)c2cc1-c1cccnc1
InChIKey: FVQJJIZZIAFVMK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.51, ALogP 4.78, HBA 4, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)[C@@H](C)C1
InChIKey: KXRLNFSMLJOJOD-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.57, ALogP 3.04, HBA 7, HBD 0, PSA 83.47, QED 0.58
Compound (SMILES): CNc1nc(NCc2ncccn2)c2c(-c3ccc4ncccc4c3)c[nH]c2n1
InChIKey: PMWVYONICYRLNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.43, ALogP 3.62, HBA 7, HBD 3, PSA 104.3, QED 0.43
Compound (SMILES): O=C(Cn1ccnc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: MWTCPZVSOLLRFG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 334.4, ALogP 3.8, HBA 5, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cc1ccc(-n2c(C(=O)N3CC(F)C3)cc3cccnc32)cc1Cl
InChIKey: WRNOEYNYBZRLBA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 343.79, ALogP 3.78, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): Cc1cc(C)c2[nH]c3nc(SCC(=O)Nc4cccc5ccccc45)nnc3c2c1
InChIKey: NIGAHENZAMVYCU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 E76K mutant in splenocytes derived from JMML patient assessed as reduction in cell proliferation in presence of GM-CSF
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 413.51, ALogP 5.01, HBA 5, HBD 2, PSA 83.56, QED 0.4
Compound (SMILES): CN(C)c1cccc(NC(=O)c2cccc(-n3cc(-c4cncn4C)nn3)c2)c1
InChIKey: BJYNNCDNIVTGNL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as increase in IP1 to accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 387.45, ALogP 2.99, HBA 7, HBD 1, PSA 80.87, QED 0.57
Compound (SMILES): COc1cccc(C(C(=O)NS(C)(=O)=O)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: GUGCNIKRPCORME-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 615.73, ALogP 3.08, HBA 8, HBD 2, PSA 150.39, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)C12N1CSC[C@@H]1[C@@H](c1cccc(Br)c1)[C@@]21CSc2ccccc2C1=O
InChIKey: FQOZBTVTACLJDS-WHCXKFMVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 38340 nM (pChEMBL 4.420000076293945)
Descriptors: MW 562.51, ALogP 5.71, HBA 6, HBD 0, PSA 54.45, QED 0.35
Compound (SMILES): Oc1ccc(C(=C(Cn2cncn2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: CBLDUCOEYFZZBF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 369.42, ALogP 4.35, HBA 5, HBD 2, PSA 71.17, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2ccc(-c3ccncc3)cc21
InChIKey: IOTKDWOCQHEQIR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.27, ALogP 5.65, HBA 2, HBD 1, PSA 45.23, QED 0.62
Compound (SMILES): CN(C)c1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2CN=[N+]=[N-])cc1
InChIKey: OGYHUQKZBGFXCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at CB1 receptor (unknown origin) expressed in HEK293 cell membrane assessed as reduction in CP55,940-induced [35S]GTPgammaS binding by measuring EC50 of CP55,940 at 3.2 uM incubated for 60 mins by liquid scintillation counting analysis (Rvb = 4.7 nM)
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.88, ALogP 4.67, HBA 3, HBD 2, PSA 96.89, QED 0.34
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ncc(C(F)(F)F)cc2Cl)o1
InChIKey: FUTGIFIXXKZMMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.77, ALogP 4.09, HBA 7, HBD 0, PSA 72.35, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIKey: SWQLIIAAXLKOKM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 472.5, ALogP 4.04, HBA 9, HBD 1, PSA 106.79, QED 0.33
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)C(C)c1ccccc1
InChIKey: PAKUZIBLZMHUOD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 378.56, ALogP 4.94, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCO)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: OTKKOUJLPCKSCD-GBTGEVLISA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1416.64
Compound (SMILES): CCOc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: NANHPBPULVGQNC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 396.54, ALogP 2.53, HBA 7, HBD 0, PSA 57.62, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1(C(=O)Nc2cccnc2)CCCC1
InChIKey: WIENHYXDSDTEGD-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.28, ALogP 3.92, HBA 3, HBD 3, PSA 83.12, QED 0.72
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(=O)C4CCCCC4)CC3=O)cc2n1
InChIKey: QIYOXELSJYYGRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 587.75, ALogP 4.18, HBA 9, HBD 0, PSA 96.69, QED 0.33
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccc(C(C)(C)O)nn2)c1OC
InChIKey: LWXKNWHEEOPHMD-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.53, ALogP 2.62, HBA 9, HBD 4, PSA 151.25, QED 0.38
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2F)c(F)c1
InChIKey: FLLOPKPHJHQLHF-QFYYESIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 379.34, ALogP 2.52, HBA 3, HBD 3, PSA 79.46, QED 0.76
Compound (SMILES): CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1cccc([N+](=O)[O-])n1
InChIKey: YCHUUHFEVHHJMS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 661.72, ALogP 5.7, HBA 11, HBD 1, PSA 154.61, QED 0.1
Compound (SMILES): COCCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: AMVBLXNOBXPQRE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.44, ALogP 2.23, HBA 7, HBD 2, PSA 105.01, QED 0.73
Compound (SMILES): CC1NCCC=C1c1cc2c(Nc3ccc4scnc4c3)ccnc2s1
InChIKey: ZSAIVTGRIZCBMB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 378.53, ALogP 5.41, HBA 6, HBD 2, PSA 49.84, QED 0.5
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2cccc(Br)c2)cc1
InChIKey: RRFFANQEDCQVSK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 550.44, ALogP 5.31, HBA 7, HBD 3, PSA 118.96, QED 0.31
Compound (SMILES): CC1(N)CCN(c2cnc(Oc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: UUFYNVDLRVQDAU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat#3575) using a final reaction volume of 25 μL and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, 5 mM DTT.The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) (SEQ ID NO:1). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat#D6567) was added to the reaction and incubated at 25° C. for 30 minutes. The reaction was then quenched by the addition of 5 μl of a 160 μM solution of bpV(Phen) (Enzo Life Sciences cat#ALX-270-204). The fluorescence signal was monitored using a microplate reader (Envision, Perki-Elmer) using excitation and emission wavelengths of 340 nm and 450 nm, respectively. The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 = 64427 nM (pChEMBL 4.190000057220459)
Descriptors: MW 368.27, ALogP 3.48, HBA 6, HBD 2, PSA 90.29, QED 0.86
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccn2)c(C(C)C)cc1O
InChIKey: JILOLUUKYKCZRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 320.41, ALogP 2.7, HBA 4, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): c1ccc(CN[C@H]2CCC[C@]3(C2)OCCc2ccccc23)cc1
InChIKey: MQNBUPOAUOHVIP-PZJWPPBQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig brain sigma 1 receptor incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 307.44, ALogP 4.19, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCO1)[C@H](Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIKey: NADMBBGHEQYUMJ-NOIHCQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 604.7, ALogP 4.08, HBA 8, HBD 1, PSA 120.47, QED 0.4
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(C4CCNC4)cccn3c2=O)cc1
InChIKey: SLGCSQUEFNAVEX-MYJWUSKBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 379.46, ALogP 1.76, HBA 6, HBD 2, PSA 80.43, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2cccnc12)C(N)=O
InChIKey: VPVYORFZETWKJB-FKBYEOEOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 567.7, ALogP -0.38, HBA 7, HBD 7, PSA 222.41, QED 0.09
Compound (SMILES): CCOC(=O)C(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(C)C
InChIKey: LDUBENOQRORRJX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 383.41, ALogP 2.27, HBA 10, HBD 1, PSA 112.37, QED 0.5
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)CCCCC(=O)NO)n[nH]c3c2)c1
InChIKey: WJUZCSPLBDPMTN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.42, ALogP 3.24, HBA 5, HBD 4, PSA 116.34, QED 0.27
Compound (SMILES): c1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccoc6)nccc5[nH]4)c3c2)cn1
InChIKey: QBPMISKIYNXORC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.4, ALogP 4.82, HBA 5, HBD 2, PSA 96.28, QED 0.46
Compound (SMILES): Cn1c(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)cc2ccccc21
InChIKey: YCWFVYDLLAMBOI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.91, ALogP 4, HBA 4, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): CN(c1nc2sc(-c3ncc(-c4cn[nH]c4)cc3O)nc2s1)C1CC(C)(C)NC(C)(C)C1.Cl
InChIKey: DFLDQYZGDCUKEF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by MSD assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 469.64, ALogP 4.66, HBA 9, HBD 3, PSA 102.85, QED 0.4
Compound (SMILES): COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc(C#N)c2)n1
InChIKey: VDJJWNGZBOYCEV-JFJDKTSWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.51, ALogP 2.79, HBA 8, HBD 3, PSA 130.42, QED 0.5
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCCCCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: ATCFOXIBVDCOLC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1069.73
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2c(F)cccc2F)o1
InChIKey: AKWZNMSEFZQWOY-XDJHFCHBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 333.32, ALogP 3.25, HBA 5, HBD 0, PSA 69.6, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
InChIKey: YYZQOMSLSQBBAJ-MVZNEDITSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 4194.01
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1CCN[C@@H](C)C1
InChIKey: IWDGEMCAGXBOIK-AWEZNQCLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 447.51, ALogP 4.03, HBA 6, HBD 2, PSA 86.08, QED 0.5
Compound (SMILES): Cc1ccc(-n2cc(C(=O)NC3CCN(C4CCCCC4)CC3)nn2)cc1
InChIKey: OWOUFCRMNVUVLA-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.5, ALogP 3.1, HBA 5, HBD 1, PSA 63.05, QED 0.9
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)N[C@@H](C)c1ccccc1
InChIKey: VKBDMXNIXDKESM-VRBBWPEWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 437.54, ALogP 3.76, HBA 5, HBD 2, PSA 91.76, QED 0.62
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cc2ccc(O)cc2oc1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CZQVTHTUSFQXQY-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 623.68, ALogP 3.38, HBA 9, HBD 3, PSA 180.29, QED 0.11