lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCOCC2)n1
InChIKey: UWUFXBVOCNVRMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 480.98, ALogP 5.24, HBA 6, HBD 3, PSA 95.17, QED 0.34
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: VNDXMPVNMHPPQQ-MCFPNGIOSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 (unknown origin) expressed in Chinese hamster V79 cells using [3H-1beta]-1alpha,25(OH)2D3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.68, ALogP 5.41, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: NMXSKMOZDYUBHU-JLQGYNGPSA-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 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1114.32
Compound (SMILES): O=C(NO)c1cnc(C2(c3ccccc3)CCC(F)(F)CC2)nc1
InChIKey: UUZTYSDBWCBNKP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetyl-lysine tripeptide substrate as substrate preincubated for 24 hrs followed substrate addition and shaken for 5 secs and measured over 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 333.34, ALogP 3.09, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CC1=C[C@@H](C(N)=O)N2C[C@@H]1N(O[C@@H](F)C(=O)O)C2=O
InChIKey: CZCMDCKIUIXEQC-LYFYHCNISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 273.22, ALogP -0.78, HBA 4, HBD 2, PSA 113.17, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(C(N)=O)cc4)cc23)c1F
InChIKey: RELYPZXUHXUCKI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.5, ALogP 3.38, HBA 6, HBD 3, PSA 147.9, QED 0.32
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: CTISXCFBVIWYKE-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.46, ALogP 4.16, HBA 5, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(Cl)c2)CC1
InChIKey: NPVINTHTFSBGKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.04786 nM (pChEMBL 10.319999694824219)
Descriptors: MW 443.32, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](CO)[C@H]1NC1=NC(=O)/C(=C/c2csc(-c3ccccc3O)n2)S1
InChIKey: RHXMOBMOFJTSOO-QVFMACLSSA-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 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 443.59, ALogP 4.12, HBA 7, HBD 3, PSA 94.81, QED 0.6
Compound (SMILES): CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(N(C)CCO)n2)CC1
InChIKey: CXVNZPRJJUBDNI-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 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.58, ALogP 1.56, HBA 8, HBD 1, PSA 71.86, QED 0.72
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(C(F)c2cc(F)cc(C(F)(F)F)c2)ncn1
InChIKey: DKVOBHZIUFBIHG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.42, ALogP 4.11, HBA 5, HBD 2, PSA 78.35, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cncnc4)s3)C2)cc1
InChIKey: XUDADWUSJUXKJW-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.62, ALogP 4.07, HBA 8, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2cc(Cl)ccc21
InChIKey: LVDHRWZZLVMSIF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 16.31 nM (pChEMBL 7.789999961853027)
Descriptors: MW 529.08, ALogP 6.17, HBA 5, HBD 2, PSA 58.53, QED 0.31
Compound (SMILES): Fc1cccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)c1
InChIKey: YJDFDGGUWRJURI-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 503.59, ALogP 6.36, HBA 5, HBD 2, PSA 86.38, QED 0.29
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1)C1CCC1
InChIKey: QWCXRPHWADERKC-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.47, ALogP 4.91, HBA 4, HBD 3, PSA 99.35, QED 0.39
Compound (SMILES): Cc1noc2c1-c1ccc(-c3cnn(CC(N)=O)c3)cc1N(c1ccc(C#N)cc1)CC2C
InChIKey: FXCIVLLHJKUSMZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 438.49, ALogP 4.13, HBA 7, HBD 1, PSA 113.97, QED 0.51
Compound (SMILES): Cc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)ccnc4[nH]3)n[nH]c2cn1
InChIKey: XMZNOYYSOPNIAQ-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 528.57, ALogP 4.12, HBA 7, HBD 3, PSA 142.2, QED 0.3
Compound (SMILES): CN1COc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: KDMVVQOQEKIXTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.49, ALogP 4.04, HBA 6, HBD 0, PSA 68.04, QED 0.54
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(C)=N/S(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: GFGPUYYUQJBDJH-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 = 20.36 nM (pChEMBL 7.690000057220459)
Descriptors: MW 509.56, ALogP 5.54, HBA 6, HBD 1, PSA 99.11, QED 0.25
Compound (SMILES): Cc1cc2cc(NCc3cc(C(=O)NO)ccc3Cl)ccc2n(C)c1=O
InChIKey: QXZVNDHIJHXPFX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 3193 nM (pChEMBL 5.5)
Descriptors: MW 371.82, ALogP 3.23, HBA 5, HBD 3, PSA 83.36, QED 0.49
Compound (SMILES): N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1F
InChIKey: MFBRZKRIGHQTCD-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.86, ALogP 3.44, HBA 5, HBD 2, PSA 105.21, QED 0.58
Compound (SMILES): CN(C)Cc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: AFDLGRZOMYLAQI-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 446.52, ALogP 4.69, HBA 6, HBD 2, PSA 99.27, QED 0.4
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1OCC1CCCC1)Nc1cccc2c(=O)[nH]ccc12
InChIKey: MEGMHFBSLWYUIK-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 460.46, ALogP 4.83, HBA 4, HBD 3, PSA 96.11, QED 0.49
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Oc3ccccc3)c12
InChIKey: PKPCBHYQAOQDGE-IRLDBZIGSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as substrate incubated for 60 mins followed by further incubation with substrate and ATP for 120 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 627.63, ALogP 6.31, HBA 8, HBD 2, PSA 127.74, QED 0.23
Compound (SMILES): CC[C@H](N[C@H]1CC[C@@]2(OC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O
InChIKey: FGPMICJYDSZBIT-YRBIGKLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 402.49, ALogP 1.65, HBA 6, HBD 3, PSA 91.26, QED 0.69
Compound (SMILES): O=C(CCCCOc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO
InChIKey: KKXYGAHECFHWIH-FAJYDZGRSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 967.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 561.65, ALogP 4.54, HBA 11, HBD 3, PSA 141.4, QED 0.14
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccco1
InChIKey: RVXUCDYZOPPLSL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 410.4, ALogP 5.16, HBA 5, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc12
InChIKey: KVOCJNGEVONQQF-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.47, ALogP 2.92, HBA 8, HBD 2, PSA 94.17, QED 0.55
Compound (SMILES): Cc1cc(CN[C@H](CC(N)=O)C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: LFKRLKFJBGLIKT-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 563.66, ALogP 4.85, HBA 7, HBD 4, PSA 150.36, QED 0.18
Compound (SMILES): OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCC(F)(F)CC1
InChIKey: JJZBAWFKKKWSHN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 517.53, ALogP 6.45, HBA 7, HBD 2, PSA 85.09, QED 0.35
Compound (SMILES): Cc1nc(NC(=O)NCCOc2ccccc2Cl)sc1C#Cc1ccncc1
InChIKey: OQKRWTOIBYHOIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.9, ALogP 4.1, HBA 5, HBD 2, PSA 76.14, QED 0.49
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(-c3ccc(F)c(F)c3)cn2)cn1
InChIKey: REJBZVNOURNFTD-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.43, ALogP 2.83, HBA 8, HBD 3, PSA 107.78, QED 0.56
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)F)CC2)c2ccccc12
InChIKey: RQOXQFWLPWTPPB-QGZVFWFLSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 500.59, ALogP 4.42, HBA 5, HBD 2, PSA 79.36, QED 0.48
Compound (SMILES): C[C@](O)(Cn1cc(Br)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LEGHONJHDMCQKI-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 417.19, ALogP 2.93, HBA 5, HBD 2, PSA 90.94, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: BTQYMOIZIRVQSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 541.63, ALogP 2.74, HBA 10, HBD 1, PSA 137.18, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC(CC(=O)c3ccccn3)C2=O)cc1
InChIKey: REDGQWBSQPEIQS-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 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 373.39, ALogP 0.88, HBA 6, HBD 1, PSA 127.5, QED 0.61
Compound (SMILES): Nc1nonc1/C(=N/O)N1Cc2ccccc2C1
InChIKey: QHVIXMMITPHBSL-QBFSEMIESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.24, ALogP 0.8, HBA 6, HBD 2, PSA 100.77, QED 0.33
Compound (SMILES): O=C1N=C(Nc2ccc([N+](=O)[O-])cc2O)NC1c1ccccc1
InChIKey: POZNWCKQNSXBRD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.29, ALogP 1.94, HBA 6, HBD 3, PSA 116.86, QED 0.45
Compound (SMILES): Cc1nc(CN2CCC[C@@H]2c2ccccn2)cc(N2CCN(C)CC2)n1
InChIKey: WMAIZIZUSVPLPP-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.49, ALogP 2.27, HBA 6, HBD 0, PSA 48.39, QED 0.84
Compound (SMILES): O=C(CCl)Nc1ccccc1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: MXOJVFRNDWGFGW-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 < 100 nM (pChEMBL 7)
Descriptors: MW 499.96, ALogP 4.08, HBA 6, HBD 2, PSA 108.28, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CO)c4)cc23)cn1
InChIKey: JXTWACOOHZYGQU-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 375.39, ALogP 2.77, HBA 6, HBD 3, PSA 113.02, QED 0.49
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCc3ccccc3F)n2)C1
InChIKey: IFPWZTDQCKLUOJ-SFHVURJKSA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 485.63, ALogP 5.27, HBA 5, HBD 2, PSA 82.53, QED 0.5
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)NS(=O)(=O)c2ccccc2)S(=O)(=O)c2cccc(OC)c2)c1
InChIKey: SZCFXWJVMWCTJU-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 848.98, ALogP 4.33, HBA 12, HBD 2, PSA 194.79, QED 0.15
Compound (SMILES): Cl.Nc1nc(=O)[nH]s1
InChIKey: JTVUYAHWWMVXBO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K expressed in Pichia pastoris X-33 using Z-Gly-Pro-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 117.13, ALogP -0.59, HBA 4, HBD 2, PSA 71.77, QED 0.48
Compound (SMILES): COCC(=O)Nc1ccc2c(cnn2CC(=O)COc2ccc(Oc3ccccc3)cc2)c1
InChIKey: FNJFARGDJAISIY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.48, ALogP 4.06, HBA 7, HBD 1, PSA 91.68, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4O)cc23)c1F
InChIKey: BSDXMIAAXGLWBS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.47, ALogP 3.99, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): O=c1c2ccccc2oc2ccc(OCCCCCN3CCCCCC3)cc12
InChIKey: KNIPHGXUVWAHCN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.5, ALogP 5.37, HBA 4, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(O)C4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IMKLRBOMXNZCII-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 654.72, ALogP 3.91, HBA 9, HBD 3, PSA 157.63, QED 0.23
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)nc12
InChIKey: NLODIUJHOYSQIR-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 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 491.59, ALogP 5.07, HBA 7, HBD 2, PSA 79.38, QED 0.39
Compound (SMILES): Cc1c([C@H](C)Nc2ncnc(N)c2C#N)c(-c2ccc(F)cc2)c2ccc(F)cn2c1=O
InChIKey: AZHBYHIZGYWPKA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.43, ALogP 3.97, HBA 7, HBD 2, PSA 109.1, QED 0.51
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccccc1N(C)C(=O)N2
InChIKey: IACIJZYJVVSRBT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 445.53, ALogP 3.63, HBA 7, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCC2CCC2)C(c2ccco2)NC(=O)N1
InChIKey: SGTDHCHTFPCQDA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 290.32, ALogP 2.25, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(Nc2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: YIKYKYFYFWNCSE-PDDLMNHVSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 563.68, ALogP 4.9, HBA 7, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): COc1cccc(C(=O)/C=C/CCc2ccccc2)c1
InChIKey: HAOKAWNUICCIRG-AWNIVKPZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 266.34, ALogP 4.07, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: JREVRFYRPJSEHC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 473.51, ALogP 5.91, HBA 4, HBD 2, PSA 83.56, QED 0.33
Compound (SMILES): Cc1cc(C)c(/C=N/NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: KKEDWXLWEPQNQM-OGBFJMLUSA-N
Target: Endothiapepsin (SINGLE PROTEIN), Cryphonectria parasitica
UniProt: P11838
Assay: Inhibition of Endothia parasitica endothiapepsin using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate by fluorescence method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.45, ALogP 3.11, HBA 3, HBD 3, PSA 83.27, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(OC(F)(F)F)ccc1N2
InChIKey: OEFDEEXEDSBTQR-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 401.43, ALogP 5.72, HBA 4, HBD 1, PSA 36.86, QED 0.7
Compound (SMILES): N#Cc1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c[nH]1
InChIKey: ZFCGKKJTVIQDQQ-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 451.46, ALogP 4.67, HBA 5, HBD 4, PSA 105.21, QED 0.36
Compound (SMILES): Cc1ccc(C)c(C(Nc2ccccn2)c2ccc3cccnc3c2O)c1
InChIKey: SMVGLVQESZULKI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 355.44, ALogP 5.15, HBA 4, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)cc1
InChIKey: VFKMMYYYSLIJBA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 8524 nM (pChEMBL 5.070000171661377)
Descriptors: MW 404.29, ALogP 3.31, HBA 4, HBD 2, PSA 87.25, QED 0.47
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCN(C6CC6)CC5)nc4)ccn23)c2ccccc2n1
InChIKey: IDLLLTIHRYTTMA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 460.59, ALogP 5.2, HBA 6, HBD 0, PSA 49.56, QED 0.37
Compound (SMILES): CCc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: FUULAPMDYQRHDT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.5, ALogP 4.1, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
InChIKey: SSHGDSZKHIYPSD-CVFQZFGQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1806.26
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(N)=O)[C@H]1NC(C)=O
InChIKey: MGWUYSJCNMYGGP-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 327.38, ALogP 0.52, HBA 4, HBD 4, PSA 130.75, QED 0.54
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)NC(=S)N1
InChIKey: HZXJNCWJQXMVSB-LLVKDONJSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 280.35, ALogP 2.02, HBA 4, HBD 2, PSA 63.5, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: GQODKPDOYBQBRL-GJOOVXBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition in presence of IBMX by Glo-sensor cAMP assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 898.08, ALogP -0.95, HBA 10, HBD 13, PSA 349.85, QED 0.03
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@H]5CCCN(C(=O)CO)C5)c4n3)cc2)CC1
InChIKey: DXIPMXOUYVDUFL-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S (unknown origin) using Poly (Glu, Tyr) as substrate measured after 40 mins by kinase-glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 559.65, ALogP 3.36, HBA 10, HBD 3, PSA 114.68, QED 0.31
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(N2CCCCC2)c2ccccc21
InChIKey: DBKXBQCVLUTNSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.45, ALogP 3.87, HBA 4, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)COc2cncnc2-3)c1
InChIKey: MEGGDKYEQSCVTG-CYBMUJFWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 361.4, ALogP 3.54, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIKey: FEICDSOLEYDNQO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 831.87, ALogP 1.61, HBA 17, HBD 3, PSA 244.39, QED 0.08
Compound (SMILES): O=C(O)CNc1nc(N2C3CCC2CC(O)C3)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: RIKGJYGIVFMWBO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 452.54, ALogP 3.54, HBA 7, HBD 4, PSA 114.79, QED 0.45
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2c(F)cccc12
InChIKey: UKTQALXBQGWLKL-LBPRGKRZSA-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 340.41, ALogP 2.89, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c1
InChIKey: DFIVVEORDIGFRH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3c(F)cc(C)cc3c2=O)cc1
InChIKey: BFNPBDJFKSZLHJ-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.39, ALogP 2.42, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCNCC4)cc3F)nc12
InChIKey: LWYQSQHYOQZLGD-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 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 3, PSA 88.17, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccccn2)no1
InChIKey: PMSNVDDWQGWIHI-QMMMGPOBSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.3, ALogP 2.37, HBA 7, HBD 1, PSA 98.73, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)C(C)c2ccc(CC(C)C)cc2)cc1O
InChIKey: BLERDCRAMCUCSJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 341.45, ALogP 4.02, HBA 3, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): O=C1c2nc3ccccc3n2CCN1CCCCOc1ccc(C(F)(F)F)cc1
InChIKey: YYGGIKBFIOJSGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.4, ALogP 4.37, HBA 4, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)cc1)c1n[nH]cc1/C=C/c1cccnc1
InChIKey: PKZZDBIDVOVVEC-AATRIKPKSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.49, ALogP 3.7, HBA 5, HBD 2, PSA 83.14, QED 0.6
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC(C)(C)C)cc1
InChIKey: LDNSDLBWKAVPGO-YGJWIAMLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 438.61, ALogP 5.38, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: WSZVIMRUDWGINS-QYVSTXNMSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human CD39 using ATP as substrate preincubated for 3 mins followed by substrate addition and measured after 10 to 15 mins by Dixon and Cornish-Bowden plot analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.38, ALogP 0.15, HBA 13, HBD 6, PSA 232.6, QED 0.14
Compound (SMILES): CCN(C(C)=O)c1ccc(Cc2ccc(CCNC(C)=O)cc2C)cc1C(C)C
InChIKey: WNCPJUJMRGNXMW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.56, ALogP 4.76, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GOWOOKRSUXPOOS-PBLIPAAASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2053.48
Compound (SMILES): Cc1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIKey: MFHWVKLJXFEKJX-JOCHJYFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Antagonist activity at SHP2 in human KYSE520 cells assessed as inhibition of ERK1/2 phosphorylation incubated for 2 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.42, ALogP 5, HBA 5, HBD 1, PSA 64.15, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(/C=C/c1n[nH]c(=O)o1)=CCC2
InChIKey: DTZLGFSNOPDVSN-SOFGYWHQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.29, ALogP 2.41, HBA 4, HBD 1, PSA 68.12, QED 0.93
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: FZHVSOARDFCKBS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.49, ALogP 4.09, HBA 6, HBD 2, PSA 104.48, QED 0.46
Compound (SMILES): CN(CCN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIKey: DKVOBQPXVPAFEC-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Inhibition of human RANKL-induced osteoclastogenesis in RANKL cultured mouse bone marrow cells assessed as reduction in RANKL/M-CSF-induced TRAP activity preincubated with RANKL for 1 hr followed by cell addition and subsequent media replenishment every 48 hrs for 4 days
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 601.62, ALogP 3.09, HBA 10, HBD 0, PSA 183.04, QED 0.19
Compound (SMILES): O=S1(=O)CCc2c(CN(CCO)Cc3ccc(Br)cc3)nn(-c3ccccc3F)c2O1
InChIKey: LDIVPSYYUOVSCS-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 510.39, ALogP 3.03, HBA 7, HBD 1, PSA 84.66, QED 0.49
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3n2)c1
InChIKey: QELXIXKEVRFUFX-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.43, ALogP 3.67, HBA 5, HBD 3, PSA 95.17, QED 0.44
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc5cc(C(=O)N(C)C)n(C67CC(C6)C7)c5n4)cc3F)CC2)CC1
InChIKey: FQJOSTDUDYQMRQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged Cyclin-T1 (1 to 726 residues) expressed in baculovirus expression system using PEP as substrate incubated for 17 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 546.7, ALogP 3.74, HBA 8, HBD 1, PSA 72.77, QED 0.51
Compound (SMILES): CO[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)C(N)=O
InChIKey: XTVVZNAZDZTTIE-AVJOAVJHSA-N
Target: UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3H5
Assay: Inhibition of human DPAGT1 expressed in HEK293 (Expi293) cells incubated for 2 hrs using UDP-GlcN-Cg-FITC and alpha-dihydroundecap-renyl phosphate by reversed-phase HPLC analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 583.55, ALogP -3.92, HBA 13, HBD 6, PSA 242.76, QED 0.16
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)O1)C2
InChIKey: MMVJYRVBWQQEGZ-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 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 326.32, ALogP 3.53, HBA 2, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): CC1(O)CCC(c2nn(C3CC3)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)CC1
InChIKey: FCEXTMJJFAGZJM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 463.58, ALogP 5.18, HBA 8, HBD 3, PSA 105.32, QED 0.44
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)O)[C@H]1O
InChIKey: KCSSDRWOXNQNGD-SBLKVOGESA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to N-terminal domain of human galectin-8 (8-154 residues) by ITC assay
Measurement: Kd = 33560 nM (pChEMBL 4.46999979019165)
Descriptors: MW 280.23, ALogP -2.54, HBA 8, HBD 4, PSA 142.75, QED 0.32