lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4ccsc4n3)CC2)cc1
InChIKey: KYRCDPFFMCLNFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 541.68, ALogP 6.23, HBA 9, HBD 1, PSA 100.37, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1
InChIKey: GMLLOWVABPADNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma-mediated AKT phosphorylation at ser473 in mouse RAW246 cells preincubated for 3 hrs followed by C5a stimulation measured after 3 mins by TR-FFET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.54, ALogP 1.45, HBA 10, HBD 1, PSA 137.71, QED 0.45
Compound (SMILES): COc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: UTDNMHFLZJFPPY-LZYBPNLTSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 268.28, ALogP 2.21, HBA 6, HBD 1, PSA 72.01, QED 0.45
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ccsc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: GRXSJFATZNFEHW-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)). The fluorescence change was measured 180 seconds after adding the agonist. Peak fluorescence was plotted as a function of BzATP concentration using Origin 7 software.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 426.85, ALogP 4.59, HBA 5, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): CCc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
InChIKey: ZUCRVTBTGIZZTG-KMDXXIMOSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.64, ALogP 3.21, HBA 6, HBD 0, PSA 53.32, QED 0.68
Compound (SMILES): CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1
InChIKey: KNRONZUHGXIQLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP5K2alpha (1 to 406 residues) by ADP Glo HTS assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 363.39, ALogP 0.84, HBA 9, HBD 2, PSA 128.91, QED 0.55
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: NJRWPPALOPUYTN-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of AP-TGFalpha release after 1 hr
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 573.54, ALogP 4.47, HBA 9, HBD 3, PSA 163.84, QED 0.12
Compound (SMILES): Cn1cc(C2=C(c3cccc4cc(CN)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: BLYAGPCWZUKSNN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 381.44, ALogP 3.36, HBA 4, HBD 2, PSA 77.12, QED 0.53
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: KNTRIIJGIFKPED-XMZRARIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 expressing HEK cells assessed as induction of beta-arrestin2 recruitment after 20 hrs by Tango assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)ccc1N1CCOCC1
InChIKey: JJRJKCCMGSERLB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 442.52, ALogP 4.72, HBA 5, HBD 3, PSA 95.17, QED 0.42
Compound (SMILES): COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1
InChIKey: FCNQMDSJHADDFT-WNSKOXEYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone labelled GS Red from human recombinant glucocorticoid receptor after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.45, ALogP 5.36, HBA 5, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1
InChIKey: DEKJLYJRFGCPNK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.54, ALogP 2.59, HBA 7, HBD 3, PSA 103.37, QED 0.43
Compound (SMILES): O=C1COc2c(N3CCCNCC3)ccc(O)c2N1
InChIKey: VKZILFVYTKXRFT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.3, ALogP 0.52, HBA 5, HBD 3, PSA 73.83, QED 0.64
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FZCYFFOFHSYNET-KXEQMSFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1043.2
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFZUZFZNFMUNAS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of Halo-tagged histone H4 binding to C-terminally NanoLuc luciferase conjugated human BRPF2 BD (560 to 666 residues) expressed in human HCT116 cells after 4 to 24 hrs by BRET assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 469.55, ALogP 2.89, HBA 7, HBD 0, PSA 70.79, QED 0.42
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: YCGXHEJETHPGPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.52, ALogP 4.31, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4ccccc4OC)CC3)ccn2n1
InChIKey: HSTZLQFEUGWBDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.56, ALogP 3.5, HBA 8, HBD 0, PSA 68.54, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1
InChIKey: DMNINFHJFPFPIZ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of recombinant human full length GST-tagged GRK5 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.48, ALogP 4.29, HBA 7, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: QUIWHXQETADMGN-UHFFFAOYSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Inhibition of GP6 in human whole blood assessed as protein-mediated platelet aggregation preincubated for 15 mins followed by collagen stimulation and measured for 10 mins by multiple electrode aggregometry
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.52, ALogP 4.35, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: XTJBTJMEXZEGIF-XIKOKIGWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In Vitro Fluorescence Assay: A continuous assay is used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin, Mca), which is quenched by energy transfer to a 2,4-dinitrophenyl group. The substrate is the peptide Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH. When the peptide is cleaved by MMP a large increase in fluorescence is observed. The source of the enzyme for this assay is full-length, recombinant, human pro-MMP-2 expressed in Chinese Hamster Ovary (CHO) cells that is subsequently activated by an organomercurial compound, 4-aminophenyl mercuric acetate (APMA). APMA is removed through a desalting column (MMP-2 Calbiochem catalog number PF023). The assay buffer consists of 100 mM Tris-HCl (pH 7.5), 100 mM NaCl, 10 mM CaCl2 and 10 uM human serum albumin Each well of the 96-well plates consists of a 100 uL reaction mixture consisting of assay buffer, MMP (final concentration of 0.2 nM, prepared by diluting in assay buffer).
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.4, ALogP 2.38, HBA 3, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1C#N
InChIKey: ILEUVDWYQJSKJA-ABAIWWIYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrated beta-lactamase reporter gene under control of STAT5 response elements in interferon regulatory factor 1 gene promoter by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 366.38, ALogP 1.71, HBA 8, HBD 2, PSA 138.98, QED 0.82
Compound (SMILES): CNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: ZMHXVAQNZDUNOG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.91, ALogP 4.27, HBA 4, HBD 2, PSA 63.13, QED 0.48
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCOC2)cc1F
InChIKey: CUKXCYUCHNHBBC-SNVBAGLBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
InChIKey: WXJJMJBXWVJLTL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using propionaldehyde as substrate in presence of varying levels NAD+ by Lineweaver-Burk plot analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 242.27, ALogP 3.77, HBA 3, HBD 0, PSA 43.35, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DXKQQTYKXIZRRJ-ODKVGLBFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1729.03
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: LNFRMPJWRZFBPR-KJYTXNCISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta1 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.62, ALogP 3.44, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: SEJLPXCPMNSRAM-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP 2.75, HBA 8, HBD 1, PSA 108.27, QED 0.48
Compound (SMILES): CCCN(CCCCOc1ccc2c(C=O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: NWVXCTHMKYPUKK-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 after 10 mins by BRET assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VXIMPSPISRVBPZ-NWUMPJBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.48, ALogP 4, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: MQUIMJBWAKAKBG-CPMYVITQSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 346.42, ALogP 1.11, HBA 8, HBD 2, PSA 111.29, QED 0.51
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccnc1
InChIKey: YPNOTFAUEIKCKT-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK cells assessed as inhibition of Ca2+ flux
Measurement: IC50 = 2717 nM (pChEMBL 5.570000171661377)
Descriptors: MW 220.28, ALogP -0.18, HBA 3, HBD 3, PSA 72.24, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: SSPAWWBQGOLZSF-HGEPLHJBSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to human biotinylated Avi-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) using 1 % DMSO by SPR analysis
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1896.18
Compound (SMILES): CCOC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: DSCUTYQYWCTFQL-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 354.41, ALogP 2.76, HBA 7, HBD 2, PSA 88.75, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QBXVXKRWOVBUDB-GRKNLSHJSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 641.12, ALogP 6.14, HBA 8, HBD 2, PSA 121.48, QED 0.21
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OMBBIIJKWNGXQS-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of adenylyl cyclase activity after 10 mins by [alpha-32P]ATP assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.88, ALogP 1.09, HBA 12, HBD 3, PSA 148.92, QED 0.38
Compound (SMILES): Cc1cc(C2=NN(CC3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N
InChIKey: AUEHVKZCUPPOIK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at closed state of GluA2Qflip isoform (unknown origin) expressed in HEK293 cells assessed as reduction in glutamate-induced current response in presence of 0.1 mM glutamate by whole cell assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.37, ALogP 3.29, HBA 7, HBD 1, PSA 98.74, QED 0.65
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IRXDYDNUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: LCHKINZSWVDWJQ-XYWZPVONSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-(D)-Pro-Phe-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 588.03, ALogP 4.43, HBA 9, HBD 4, PSA 168.81, QED 0.2
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@H]2C)n1
InChIKey: VKGZTIYOOVDXAF-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to MEK-activated phosphorylated biotinylated ERK2 (unknown origin) by SPR analysis
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 442.53, ALogP 3.48, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): Oc1cccc(C(O)CNCc2ccc(Cl)cc2Cl)c1
InChIKey: FDMOJDWENIPPIZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 312.2, ALogP 3.52, HBA 3, HBD 3, PSA 52.49, QED 0.79
Compound (SMILES): C[C@](O)(c1cncc(-n2nc(C(F)(F)F)c3ccccc32)c1)C(F)(F)F
InChIKey: JARSMHCNHDDFGP-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of hepatic CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.27, ALogP 4.21, HBA 4, HBD 1, PSA 50.94, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4-c4ccc(F)cc4)c23)c1
InChIKey: WUDIBRLHJBOEBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human EGFR L858R mutant (669 to 1011 residues) expressed in bacterial system preincubated for 1 hr followed by 30 fold dilution measured after 5 hrs
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.53, ALogP 5.48, HBA 4, HBD 4, PSA 106.69, QED 0.22
Compound (SMILES): CNc1nc(C#Cc2ccc(Br)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
InChIKey: RJBNRAHSRNPIGX-AQPYCOETSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed as reduction in [3H]-norepinephrine uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 504.37, ALogP 1.55, HBA 10, HBD 3, PSA 122.39, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIKey: LYPAFUINURXJSG-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human whole blood assessed as reduction in TNFalpha/QCD-OPh/zVAD FMK/SMAC mimetic RMT 5265-MIP-1beta production after 6 hrs by sandwich ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.4, ALogP 1.55, HBA 5, HBD 2, PSA 100.21, QED 0.72
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
InChIKey: QCISRXOREXVJGP-NEWQXWLQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed as reduction in [3H]-norepinephrine uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.94, ALogP 1.62, HBA 8, HBD 4, PSA 112.3, QED 0.44
Compound (SMILES): CCCN(CCCCOc1ccc2c(/C=N/O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: HBUKKEFQANLSNF-XLKFHUSGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 after 10 mins by BRET assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 436.56, ALogP 4.28, HBA 7, HBD 2, PSA 82.59, QED 0.21
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(N3CCCC(C)(C)C3)nn2)CC1
InChIKey: ZJTPWNRJJWBBAU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic M4 receptor expressed in CHO cell membranes
Measurement: Ki = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 434.57, ALogP 2.22, HBA 8, HBD 0, PSA 95.67, QED 0.72
Compound (SMILES): COCOc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: RTQVMPUWTJFEJK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from recombinant human D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 449.55, ALogP 4, HBA 6, HBD 1, PSA 58.18, QED 0.35
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc2ccccc12
InChIKey: PGWOBCNTPPHTAD-ZHACJKMWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver CYP2C19 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1
InChIKey: DMIDPTCQPIJYFE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Selectivity interaction (ITC) EUB0000197b PRMT3
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 298.35, ALogP 1.98, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): C=C(C)C[C@@](O)([C@@H](Nc1cccc2c(=O)[nH]ccc12)c1cc(Br)ccc1O)C(F)(F)F
InChIKey: MWATWPNPJNMBOV-PZJWPPBQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human progesterone receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.31, ALogP 5.41, HBA 4, HBD 4, PSA 85.35, QED 0.34
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccnc1
InChIKey: RHEQTDVPLWMMGR-CMDGGOBGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver CYP2C19 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: VLHRNMSUNLFBOW-VZNYXHRGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of [125I]-NDP-MSH from mouse MC4R expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): NC(=O)c1cnc(Nc2ccccc2)cc1NCc1ccccc1
InChIKey: LEZRKHYUYFBMKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 318.38, ALogP 3.54, HBA 4, HBD 3, PSA 80.04, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: SVUZBYDIXUMDGY-WVEXBLHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of BODIPY-FL-GD from human KRAS G12D (Met1 to Lys169 residues) incubated for over 1 hr by TR-FRET assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2561.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PZVZJDCUPVOTTP-JGNIMXBXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1650.93
Compound (SMILES): CCOC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4ccsc4n3)CC2)cc1
InChIKey: KYRCDPFFMCLNFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 541.68, ALogP 6.23, HBA 9, HBD 1, PSA 100.37, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1
InChIKey: GMLLOWVABPADNX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.54, ALogP 1.45, HBA 10, HBD 1, PSA 137.71, QED 0.45
Compound (SMILES): COc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: UTDNMHFLZJFPPY-LZYBPNLTSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 268.28, ALogP 2.21, HBA 6, HBD 1, PSA 72.01, QED 0.45
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ccsc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: GRXSJFATZNFEHW-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)). The fluorescence change was measured 180 seconds after adding the agonist. Peak fluorescence was plotted as a function of BzATP concentration using Origin 7 software.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 426.85, ALogP 4.59, HBA 5, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): CCc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
InChIKey: ZUCRVTBTGIZZTG-KMDXXIMOSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P56485
Assay: Displacement of [125I]CXCL12 from mouse CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 465.64, ALogP 3.21, HBA 6, HBD 0, PSA 53.32, QED 0.68
Compound (SMILES): CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1
InChIKey: KNRONZUHGXIQLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human PI4KB (1 to 801 residues) by ADP Glo HTS assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.39, ALogP 0.84, HBA 9, HBD 2, PSA 128.91, QED 0.55
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: KNTRIIJGIFKPED-XMZRARIVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEKT cells after 90 mins by scintillation counting method
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)ccc1N1CCOCC1
InChIKey: JJRJKCCMGSERLB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human GST-tagged FLT4 (800 to 1297 residues) expressed in baculovirus by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.52, ALogP 4.72, HBA 5, HBD 3, PSA 95.17, QED 0.42
Compound (SMILES): COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1
InChIKey: FCNQMDSJHADDFT-WNSKOXEYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone labelled EL Red from human recombinant estrogen receptor alpha after 1 to 5 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.45, ALogP 5.36, HBA 5, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1
InChIKey: DEKJLYJRFGCPNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 466.54, ALogP 2.59, HBA 7, HBD 3, PSA 103.37, QED 0.43
Compound (SMILES): O=C1COc2c(N3CCCNCC3)ccc(O)c2N1
InChIKey: VKZILFVYTKXRFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes1
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.3, ALogP 0.52, HBA 5, HBD 3, PSA 73.83, QED 0.64
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: YCGXHEJETHPGPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.52, ALogP 4.31, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4ccccc4OC)CC3)ccn2n1
InChIKey: HSTZLQFEUGWBDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.56, ALogP 3.5, HBA 8, HBD 0, PSA 68.54, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1
InChIKey: DMNINFHJFPFPIZ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant human full length GST-tagged GRK6 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.48, ALogP 4.29, HBA 7, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: QUIWHXQETADMGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubated for 3 hrs by HTRF-based analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 429.52, ALogP 4.35, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: XTJBTJMEXZEGIF-XIKOKIGWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Fluorescence Assay: A continuous assay is used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin, Mca), which is quenched by energy transfer to a 2,4-dinitrophenyl group. The substrate is the peptide Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH. When the peptide is cleaved by MMP a large increase in fluorescence is observed. The source of the enzyme for this assay is full-length, recombinant, human pro-MMP-2 expressed in Chinese Hamster Ovary (CHO) cells that is subsequently activated by an organomercurial compound, 4-aminophenyl mercuric acetate (APMA). APMA is removed through a desalting column (MMP-2 Calbiochem catalog number PF023). The assay buffer consists of 100 mM Tris-HCl (pH 7.5), 100 mM NaCl, 10 mM CaCl2 and 10 uM human serum albumin Each well of the 96-well plates consists of a 100 uL reaction mixture consisting of assay buffer, MMP (final concentration of 0.2 nM, prepared by diluting in assay buffer).
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.4, ALogP 2.38, HBA 3, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCOC2)cc1F
InChIKey: CUKXCYUCHNHBBC-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in presence of NADP+ by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DXKQQTYKXIZRRJ-ODKVGLBFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 15 mins by HTRF method
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1729.03
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: LNFRMPJWRZFBPR-KJYTXNCISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.62, ALogP 3.44, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: SEJLPXCPMNSRAM-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (unknown origin)
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP 2.75, HBA 8, HBD 1, PSA 108.27, QED 0.48
Compound (SMILES): CCCN(CCCCOc1ccc2c(C=O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: NWVXCTHMKYPUKK-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai2 after 10 mins by BRET assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VXIMPSPISRVBPZ-NWUMPJBXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.48, ALogP 4, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: MQUIMJBWAKAKBG-CPMYVITQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 346.42, ALogP 1.11, HBA 8, HBD 2, PSA 111.29, QED 0.51
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccnc1
InChIKey: YPNOTFAUEIKCKT-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK cells assessed as induction of Ca2+ flux
Measurement: EC50 = 2538 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.28, ALogP -0.18, HBA 3, HBD 3, PSA 72.24, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: SSPAWWBQGOLZSF-HGEPLHJBSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to human biotinylated Avi-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) using 3 % DMSO by SPR analysis
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1896.18
Compound (SMILES): CCOC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: DSCUTYQYWCTFQL-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 354.41, ALogP 2.76, HBA 7, HBD 2, PSA 88.75, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QBXVXKRWOVBUDB-GRKNLSHJSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as induction of PD-L1 dimerization incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 641.12, ALogP 6.14, HBA 8, HBD 2, PSA 121.48, QED 0.21
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OMBBIIJKWNGXQS-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 457.88, ALogP 1.09, HBA 12, HBD 3, PSA 148.92, QED 0.38
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IRXDYDNUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: LCHKINZSWVDWJQ-XYWZPVONSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki > 21500 nM (pChEMBL 4.668000221252441)
Descriptors: MW 588.03, ALogP 4.43, HBA 9, HBD 4, PSA 168.81, QED 0.2
Compound (SMILES): C[C@](O)(c1cncc(-n2nc(C(F)(F)F)c3ccccc32)c1)C(F)(F)F
InChIKey: JARSMHCNHDDFGP-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of hepatic CYP2C9 (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.27, ALogP 4.21, HBA 4, HBD 1, PSA 50.94, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4-c4ccc(F)cc4)c23)c1
InChIKey: WUDIBRLHJBOEBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human EGFR L858R/T790M double mutant (669 to 1011 residues) expressed in mammalian system incubated for 1 hr
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.53, ALogP 5.48, HBA 4, HBD 4, PSA 106.69, QED 0.22
Compound (SMILES): CNc1nc(C#Cc2ccc(Br)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
InChIKey: RJBNRAHSRNPIGX-AQPYCOETSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Enhancing of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.37, ALogP 1.55, HBA 10, HBD 3, PSA 122.39, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIKey: LYPAFUINURXJSG-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIP1 in mouse L929 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.4, ALogP 1.55, HBA 5, HBD 2, PSA 100.21, QED 0.72