lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3sccc23)cc1)Nc1cccc(F)c1
InChIKey: MMENGQJYRMBTIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.43, ALogP 4.76, HBA 5, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: WAOTXMYGOSUFGX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.62, ALogP 3.57, HBA 7, HBD 3, PSA 109.58, QED 0.45
Compound (SMILES): CC[C@H](C)[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](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: LUVBVVMKBVFWJK-NABOUOMDSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 3140.8
Compound (SMILES): CC(C)S(=O)(=O)c1nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)co1
InChIKey: XAYICTYGIGSQMC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 537.47, ALogP 5.9, HBA 7, HBD 0, PSA 102.42, QED 0.3
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)nc1-c1cncc2ccccc12
InChIKey: YMNUDRQQJNPPKD-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.56, ALogP 5.32, HBA 6, HBD 1, PSA 74.25, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: MIJGGHANRDZXTD-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 550.59, ALogP 5.37, HBA 8, HBD 3, PSA 100, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: VSBGARFTIZDELR-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 392.5, ALogP 3.92, HBA 3, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): C/C=C1\NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](CCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: UXSXKHYWWZVLIV-QDSDBPGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured every 30 secs for 60 mins by fluorescence-based assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.58, ALogP 0.91, HBA 6, HBD 4, PSA 142.7, QED 0.36
Compound (SMILES): CC1CCC(=O)C(C2CC(=O)N(c3ccccc3)C2=O)C1
InChIKey: VKLGLUOVIPBMDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 53020 nM (pChEMBL 4.28000020980835)
Descriptors: MW 285.34, ALogP 2.57, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
InChIKey: DWWSHEDDRAZIRR-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.46, ALogP 3.61, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccncc4)cc23)c1F.Cl
InChIKey: JUKAMXCFKQWEBY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.41, ALogP 2.9, HBA 6, HBD 2, PSA 117.7, QED 0.47
Compound (SMILES): Cc1cn(C)nc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: SSTZFGQDXFRBAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.53, ALogP 3.94, HBA 5, HBD 2, PSA 76.18, QED 0.63
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1CNc1ccccc1
InChIKey: SPIMARRKGAZWOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 348.45, ALogP 3.06, HBA 6, HBD 3, PSA 80.79, QED 0.66
Compound (SMILES): Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(Cl)c1Cl
InChIKey: PHTSSQVKMKXPJB-CQSZACIVSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 424.4, ALogP 4.61, HBA 6, HBD 2, PSA 81.06, QED 0.75
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccc(Br)cc5Cl)cc4)=CO[C@@H](OCc4ccccc4)[C@H]23)cc1
InChIKey: UBHXIHKSNAIMSA-MXAZMUERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 793.13, ALogP 9.27, HBA 8, HBD 1, PSA 109.39, QED 0.1
Compound (SMILES): CN(C)CCn1cc(-c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)nn1.Cl
InChIKey: YWVNXRAKVDQIJK-HEKQOYCRSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 6295 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.6, ALogP 4.94, HBA 6, HBD 2, PSA 74.41, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)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](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: IXKCIDIYMFLGED-XFIDKAQESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 4085.61
Compound (SMILES): O=C(NC1CCN(C(=O)C2CC2)CC1)NC12CC3CC(CC(C3)O1)C2
InChIKey: HIWDBAKSEQBXFS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 347.46, ALogP 1.99, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: KQLMSIVKXUZGQM-AIWQAHHJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 4103.59
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ADWWAHSUFXKJFI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.27, ALogP 1.52, HBA 8, HBD 1, PSA 129.83, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(-c2snc3cc(-c4ccc(N)c(OC)c4)cnc23)cc1
InChIKey: CCYKOLYBQFYDCE-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.48, ALogP 4.74, HBA 6, HBD 2, PSA 90.13, QED 0.37
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)c(C(=O)OC(C)(C)C)c21
InChIKey: VZQKZXGICDXWRL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 486.58, ALogP 6.85, HBA 5, HBD 2, PSA 59.59, QED 0.36
Compound (SMILES): COc1cc(/C=N/NC(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC
InChIKey: ZPJWCVJWFWNSQI-HYARGMPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 399.45, ALogP 1.97, HBA 7, HBD 1, PSA 88.52, QED 0.59
Compound (SMILES): Fc1cc(F)cc(CCc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: QTSGFRRREQFWGK-VQHVLOKHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 361.4, ALogP 5.19, HBA 2, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): O=C(O)c1csc2cc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12
InChIKey: IASAYYMYCTUFNZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 575.49, ALogP 7.96, HBA 6, HBD 1, PSA 75.8, QED 0.23
Compound (SMILES): NC(=O)C(SCc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: LCZMHAQUZVUUPH-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.25, ALogP 4.45, HBA 2, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)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](C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O
InChIKey: WUCMBXGZXKCIND-SGZJGTLXSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-ANSRWPTSII-OH probe by fluorescence polarization based competition assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1375.54
Compound (SMILES): COc1cc(CNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)ccc1O
InChIKey: STERUNUCURXMBK-WYBHTXOVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 stably transfected in HEK293 cells assessed as increase in calcium influx in presence of ionomycin by Fluo-4-AM dye based spectrofluorimetric method
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 591.88, ALogP 8.18, HBA 4, HBD 3, PSA 78.79, QED 0.31
Compound (SMILES): OC(COc1ccccc1)Cn1ccnc1
InChIKey: DSFOAKHPYWESFX-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 1130000 nM (pChEMBL 2.950000047683716)
Descriptors: MW 218.26, ALogP 1.32, HBA 4, HBD 1, PSA 47.28, QED 0.82
Compound (SMILES): CC(C)(CO)CNC1=NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S1
InChIKey: SJBKFRCZYQOJIT-SXGWCWSVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.89, ALogP 4.18, HBA 5, HBD 2, PSA 74.83, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: IEVMOLTVQXGHFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.4, ALogP 2.06, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1NC(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: FYZNBSXPVKLMCK-VXKWHMMOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.65, ALogP 0.03, HBA 7, HBD 9, PSA 238.54, QED 0.08
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: HZZNUWNFLHMBRW-AWEZNQCLSA-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 7.699999809265137)
Descriptors: MW 321.43, ALogP 3.35, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(CN5CCN(S(C)(=O)=O)CC5)cn4n3)cc2)cc1
InChIKey: PJHFDUVFAPTIMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 661.79, ALogP 2.66, HBA 10, HBD 2, PSA 144.72, QED 0.29
Compound (SMILES): COc1ccc2c(CC(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)OCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
InChIKey: QGVGSSHIWHHHMV-GYYQKKBLSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-product formation using Gal-beta1-4GlcNac and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 776.93, ALogP 7.14, HBA 10, HBD 2, PSA 207.2, QED 0.05
Compound (SMILES): O=S1(=O)CCc2c(-c3ccc(Br)cc3)nn(-c3ccccc3Cl)c2O1
InChIKey: ZVHZMRQFNLLMBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 439.72, ALogP 4.22, HBA 5, HBD 0, PSA 61.19, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIKey: VVRXREQIOCYUKN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 614.79, ALogP 6.75, HBA 7, HBD 1, PSA 105.09, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): Cc1cnc2[nH]ccc2c1-c1cnn2ncccc12
InChIKey: SLLQPTPVVMWBIH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.28, ALogP 2.58, HBA 4, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): CN1CCN(Cc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.Cl.Cl
InChIKey: UCIMILFIFJETNJ-NTDCDQSISA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 5.07, HBA 5, HBD 1, PSA 69.85, QED 0.27
Compound (SMILES): CCCNc1nc(C#Cc2ccc(F)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: RWPOCMUWBQOIFX-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1AR receptor expressed in HEK293 cells assessed as inhibitory constant by radio ligand binding assay
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.49, ALogP 0.61, HBA 10, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): O=C(Nc1ccc(I)cc1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: UBOXQKDXBUFYSA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 436.03, ALogP 4.55, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIKey: XXRVQNFPJLDWCL-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 = 1 nM (pChEMBL 9)
Descriptors: MW 427.51, ALogP 3.03, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cc1
InChIKey: HVEFKEPASIJJOB-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 320.35, ALogP 3.7, HBA 4, HBD 2, PSA 85.44, QED 0.77
Compound (SMILES): CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)n(C)n1)CC1CC1
InChIKey: ITIQIURTUHKABJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 312.46, ALogP 3.62, HBA 4, HBD 0, PSA 33.95, QED 0.85
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccc(C(F)(F)F)cc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: XPGJMONLTJSUNV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 36.62 nM (pChEMBL 7.440000057220459)
Descriptors: MW 600.57, ALogP 7.41, HBA 7, HBD 1, PSA 95.98, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(C)C)C(N)=O
InChIKey: RJOHVVWSGFZOCU-VFRAUONQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Substrate activity at ENT1 in human BXPC-3 cells assessed as inhibition of cell growth pretreated with ENT1 inhibitor nitrobenzylthioinosine for 5 mins measured after 72 hrs by SRB assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1117.29
Compound (SMILES): CCC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)CC1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CCCCC1)C(N)=O
InChIKey: OTTPVCXNNVFAAV-QWTJHRAJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 796.05, ALogP 3.83, HBA 10, HBD 5, PSA 219.63, QED 0.17
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1OCc1ccccc1)Nc1cccc2c(=O)[nH]ccc12
InChIKey: ZNFZCSZJPPDMGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.44, ALogP 4.84, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C(=O)C(C)C)CC2)c2ccccc12
InChIKey: XBLZVWOLMMRHHZ-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 506.65, ALogP 4.34, HBA 5, HBD 2, PSA 96.43, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1C(=O)NCCc1ccc(O)c(O)c1)Nc1ccc(O)cc1
InChIKey: UFGZPCVLDNZWSV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 485.52, ALogP 1.69, HBA 7, HBD 6, PSA 165.06, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1C#N
InChIKey: QOFPGIURZHAJIH-INIZCTEOSA-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 465.48, ALogP 4.68, HBA 6, HBD 3, PSA 94.35, QED 0.41
Compound (SMILES): COc1cc(F)cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: WIVNLRJLMBFTMY-FNORWQNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 374.42, ALogP 4.89, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): CC(C)CCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: PEAFXOCWGBXDNU-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 347.87, ALogP 4.14, HBA 5, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-DUSBFPBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1117.33
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccc(Oc4ccccc4)cc3)c(C(=O)OC(C)(C)C)c21
InChIKey: GZVHHKNMMJBWRY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.68, ALogP 7.74, HBA 5, HBD 2, PSA 59.59, QED 0.28
Compound (SMILES): NC(=O)c1ccc(-c2nnn(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)n2)cc1
InChIKey: PPCFVJPAIUSMML-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA kinase domain by HTRF KinEASE biochemical assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 457.38, ALogP 1.68, HBA 9, HBD 2, PSA 146.5, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nnc(-c3c[nH]c4ncccc34)s2)c1
InChIKey: CSIPOJFTLXHWGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 428.5, ALogP 2.63, HBA 7, HBD 3, PSA 129.73, QED 0.43
Compound (SMILES): COP(=O)(Cc1ccc(Nc2ncc3scc(-c4cccc(NC(C)=O)c4)c3n2)cc1)OC
InChIKey: IZINRIRASSKZQD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.5, ALogP 6.05, HBA 8, HBD 2, PSA 102.44, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(-n2c(/C=C3\OC(=O)c4c3cc(C)[nH]c4=O)ccc2CO)cc1
InChIKey: XUAROXLBJZMRIJ-ODLFYWEKSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 420.42, ALogP 2.81, HBA 7, HBD 2, PSA 110.62, QED 0.61
Compound (SMILES): CCCc1c(CC(N)=O)[nH]c2ccc(Cl)cc12
InChIKey: KDRSSDXMNDPBLQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 (193 to 741 residues) expressed in Escherichia coli expression system using RHKK(Ac)W-NH2 as substrate measured after 2 hrs by HPLC method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 250.73, ALogP 2.8, HBA 1, HBD 2, PSA 58.88, QED 0.86
Compound (SMILES): COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
InChIKey: KTLQDDGRBDLKMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition on PI3K Kinase Activity: The activity of purified kinase was detected with Kinase-Glo® Plus kinase luminescent assay by measuring the amount of the remaining Kinase in the solution after the kinase reaction was completed. Kinase reaction was performed in a 384-well white plate (Greiner), 1 μL of tested compound or control DMSO was added into each well containing 5 μL reaction buffer [10 mM Tris-HCl pH 7.5, 50 mM NaCl, 3 mM MgCl2.1 mM DTT (dithiothreitol), 0.05% CHAPS (3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate, 3-(3-cholaminopropyl)-dimethylamino-1-propanesulfonic acid), and the reaction buffer was supplemented with 12 μM of substrate, D-myo-Phosphatidylinositol-4,5-bisphosphate (4,5-phosphatidyl inositol diphosphate) and 2 μM ATP (adenosine triphosphate). And then 4 μL reaction buffer containing 62.5 nM PI3Kα or non-PI3Kα control was added to initiate the kinase reaction. After reaction was performed for 1 hour at room temperature, 10 μL of Kinase Glo-Plus mixture was added and incubated for 1 hour to quench the reaction. The chemiluminescence value was detected with EnVision 2104 multifunctional microplate reader (Perkinelmer).
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 598.61, ALogP 1.9, HBA 11, HBD 1, PSA 134.5, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CNCCO
InChIKey: UAMAAYFFZVGXHO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 212.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.5, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccc(C)cc1
InChIKey: QBFQUKIOZUNWBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.44, ALogP 2.61, HBA 4, HBD 3, PSA 93.45, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(N3CCN(C)CC3)nc(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: NWWOSZINYIGVQO-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.63, ALogP 3.74, HBA 9, HBD 2, PSA 109.28, QED 0.23
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c([C@H]4C[C@@H](O)C4)c(Cl)c32)c(F)cc1F
InChIKey: PJIUHKYBPMWXEK-KNVOCYPGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.78, ALogP 2.98, HBA 6, HBD 3, PSA 118.44, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4ccccc4)CC3)cc1)C2.[Cl-]
InChIKey: GBQZYICQLSYFMT-AREUYOMRSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.61, ALogP 4.99, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FFFCLVWMYDQJDS-WTKPUWKFSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): COc1cccc2cc(N(C)c3nc(C)nc4c3CCC4)ccc12
InChIKey: DZBBSCITDWHHOR-UHFFFAOYSA-N
Target: Tubulin beta-3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q13509
Assay: Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by SRB method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 319.41, ALogP 4.2, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCc3ccccc3)n2)C1
InChIKey: MUZRNJZPHQRWTG-FQEVSTJZSA-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 467.64, ALogP 5.13, HBA 5, HBD 2, PSA 82.53, QED 0.52
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: HVLGSWMYZPWZTD-XOJVSUSESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1108.7
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccccc2O)c(C(C)C)cc1O
InChIKey: ZJSDAYWILXQIQR-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 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 321.4, ALogP 3.33, HBA 4, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)CC1)O2
InChIKey: SRQFPFFRUWGOQS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 512.59, ALogP 5.63, HBA 6, HBD 0, PSA 77.32, QED 0.35
Compound (SMILES): CC(C)COC(=O)N1CCN(C(=O)C=CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: RGAGDYQOAIHLSA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant c-Kit (unknown origin) incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.87, ALogP 2.77, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: FRVXYRMGRBRKHN-UTKZUKDTSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.51, ALogP 3.48, HBA 4, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): CCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WHJSYVVAGQVYEC-AEVYOOLXSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 500.58, ALogP 0.55, HBA 12, HBD 4, PSA 191.78, QED 0.28
Compound (SMILES): O=C(c1ccccc1)N(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1COC1
InChIKey: QNARIGRIJHAUAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 448.39, ALogP 4.05, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1O
InChIKey: XTRSLZMJUJDRCM-SEQHXNGFSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 516.58, ALogP -0.03, HBA 13, HBD 5, PSA 186.51, QED 0.15
Compound (SMILES): Cc1ncc(C(=O)Nc2cc3cc(-c4cnc(C)n4C)ccc3cn2)s1
InChIKey: VKJVGBGYCJZKLW-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 = 1 nM (pChEMBL 9)
Descriptors: MW 363.45, ALogP 3.96, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: MBRIZVKVPRBXJV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 345.81, ALogP 1.51, HBA 6, HBD 3, PSA 107.86, QED 0.72
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CNC(C)(C)C(=O)O)cc1
InChIKey: KCULUGGBFLXZMD-GHXNOFRVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.61, ALogP 5.42, HBA 7, HBD 2, PSA 95.48, QED 0.29
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)CC3)[C@@H](C(=O)Oc1ccccc1)[C@@](C)(O)[C@@H](C)C2
InChIKey: UGKBUZRULUXLLI-HLSZOEHGSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of TAMRA-NPFF from human NPFFR2 expressed in CHO-K1 cells preincubated for 15 mins followed by GTPgammaS addition and measured after 15 to 120 mins by competitive binding assay
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.61, ALogP 5.12, HBA 7, HBD 1, PSA 83.45, QED 0.36
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4ccncc4)cc(C)nc23)c1Cl
InChIKey: PSXHDFCAFYYZLH-QHCPKHFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 585.51, ALogP 5.39, HBA 6, HBD 1, PSA 101.49, QED 0.31
Compound (SMILES): Cc1ncc(-c2nnc([C@H]3CCC[C@@H](N(C)C(=O)c4cccc(Cl)c4)C3)[nH]2)n1C
InChIKey: LTYNARSBCMSYIW-WMLDXEAASA-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 accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 412.93, ALogP 3.97, HBA 5, HBD 1, PSA 79.7, QED 0.7
Compound (SMILES): CCCCOc1cc2nccc(Oc3ccc(N/C(CCOC)=N/S(=O)(=O)Cc4ccc(Cl)cc4)cc3F)c2cc1OC
InChIKey: DPFXAABPRNTSAX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 12.12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 630.14, ALogP 7.38, HBA 7, HBD 1, PSA 108.34, QED 0.09
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N(CC)Cc2ccccc2)cc1OC
InChIKey: OONJTMHYAWPQHW-FYWRMAATSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.49, ALogP 4.21, HBA 4, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccc(Br)cc2)=N\O)c2nonc12
InChIKey: GJNYYWZEIOAHAE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 392.17, ALogP 3.34, HBA 7, HBD 2, PSA 126.68, QED 0.23
Compound (SMILES): COc1cc(C(=O)N2CCCC(c3ccnc4ncnn34)C2)cc(OC)c1OC
InChIKey: QRHYHQMFAMRYKQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of 6xHis-tagged human recombinant PDE4D3 expressed in Sf9 cells by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.44, ALogP 2.17, HBA 8, HBD 0, PSA 91.08, QED 0.65
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)nccc5[nH]4)c3n2)c1
InChIKey: XXOBYQAUHCFICA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.48, ALogP 5.04, HBA 7, HBD 3, PSA 121.2, QED 0.35