lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HBRYGOJQCGUZMW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 501.9, ALogP 5.89, HBA 4, HBD 4, PSA 98.91, QED 0.26
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)Nc1ccc(O)cc1
InChIKey: XONWASQDYJFLDC-RUYXUALKSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.49, ALogP 3.23, HBA 6, HBD 3, PSA 111.99, QED 0.56
Compound (SMILES): COc1cccc2cc(N(C)c3nc(N)nc4c3CCC4)ccc12
InChIKey: MRTCLFKTPZMDBI-UHFFFAOYSA-N
Target: Tubulin beta-3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q13509
Assay: Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by SRB method
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 320.4, ALogP 3.48, HBA 5, HBD 1, PSA 64.27, QED 0.8
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCN(Cc2c(F)c(F)cc(F)c2F)CC1
InChIKey: IGQZTNXZBSUXHG-OHMHCFLMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 546.65, ALogP 5.83, HBA 3, HBD 3, PSA 60.16, QED 0.15
Compound (SMILES): CC(C)(C)c1n[nH]c2c1C(c1ccccc1OCCS(C)(=O)=O)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: ZLCFGJCVZRSHRY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 520.61, ALogP 4.54, HBA 7, HBD 1, PSA 118.39, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1ccc(-c2ccccc2OC)nc1
InChIKey: HXVCLIPWAMYCGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.46, ALogP 5.16, HBA 6, HBD 0, PSA 70.54, QED 0.41
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1cccc(C)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: DXPKATIYYADFAW-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 79100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.49, ALogP 4.98, HBA 4, HBD 0, PSA 40.8, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: QKNTUQSKNADJQQ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.57, ALogP 6.33, HBA 7, HBD 1, PSA 90.02, QED 0.3
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: JOXIPFXPBCNFCC-RUZZFIIFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1AR receptor expressed in HEK293 cells assessed as inhibitory constant by radio ligand binding assay
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 457.49, ALogP 1.31, HBA 10, HBD 3, PSA 122.39, QED 0.4
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIKey: WUOGVKWIUUARSL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 591.74, ALogP 3.2, HBA 11, HBD 1, PSA 110.27, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N)c1=O
InChIKey: MKLODFUJEMCKTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.32, ALogP 1.02, HBA 5, HBD 2, PSA 90.01, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(F)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: CIHFAXZKVPIFJQ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 24350 nM (pChEMBL 4.610000133514404)
Descriptors: MW 553.6, ALogP 4.93, HBA 8, HBD 3, PSA 131.28, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: JDVCZYIRYRWVJK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 568.59, ALogP 2.75, HBA 8, HBD 5, PSA 179.8, QED 0.15
Compound (SMILES): CC(C)(NC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIKey: RAIGYWMMZVOOQS-UPVQGACJSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 551.64, ALogP 4.82, HBA 6, HBD 2, PSA 100.36, QED 0.44
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: ZBLMYNLYQZDCLU-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.34, ALogP 3.6, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: SWCZIYPIOLKCKW-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 569.44, ALogP 4.47, HBA 6, HBD 4, PSA 150.06, QED 0.38
Compound (SMILES): NS(=O)(=O)NCCNC(=O)c1n[nH]nc1-c1ccc(F)cc1
InChIKey: WWVNJUSZTOATIN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli M15 incubated for 1 hr by UV-Vis spectrophotometric method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.33, ALogP -0.87, HBA 5, HBD 4, PSA 142.86, QED 0.51
Compound (SMILES): CS(=O)(=O)CCNC(=O)C(O)c1ccc2c(c1)CCc1c(-c3noc(-c4ccccc4)c3C(F)(F)F)noc1-2
InChIKey: HFVGEVPZXZGOMH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 561.54, ALogP 3.98, HBA 8, HBD 2, PSA 135.53, QED 0.35
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: ZUNJXHXOXILKJJ-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.52, ALogP 4.73, HBA 6, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: ZPTPHVADWLLGHK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.58, ALogP 5.47, HBA 4, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: LEKFHXQPKLJWJC-IDISGSTGSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 562.69, ALogP 3.91, HBA 4, HBD 4, PSA 116.4, QED 0.27
Compound (SMILES): CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)C1CCCC1
InChIKey: CIZLSEUOBSQPEH-DDFXLWFNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 543.81, ALogP 1.79, HBA 10, HBD 4, PSA 180.36, QED 0.28
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCNC(=O)C3)cc2n1
InChIKey: RGZKHPRPJSRBSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.59, ALogP 2.36, HBA 9, HBD 1, PSA 88.41, QED 0.47
Compound (SMILES): O=C(N[C@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1
InChIKey: SXNKHSLGMRZBAC-HNNXBMFYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of FITC-WFYpSPFLE from human Pin1 (45-163) catalytic domain by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.39, ALogP 3.35, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): COc1cccc(S(=O)(=O)n2c(-c3ccccc3)nc3c(N4CCNCC4)nccc32)c1
InChIKey: CNEIJVYMDOYZCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 449.54, ALogP 2.75, HBA 8, HBD 1, PSA 89.35, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2cccc(CO)c2)c1F
InChIKey: XQGRRZAMCBAEKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 466.42, ALogP 4.49, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NCc5ccncc5)n[nH]c4c3)c(Cl)c2)c1=O
InChIKey: POZJQDTZTIKKTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 469.93, ALogP 4.67, HBA 5, HBD 2, PSA 92.67, QED 0.39
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=C(C)C)C(=O)N2
InChIKey: WJJUOBCZSSMRRO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.45, ALogP 3.55, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): O=C(O)c1cccc(C(CCCCN2C(=O)c3ccccc3C2=O)C(=O)NO)c1
InChIKey: ILIUYEYBQRPDKW-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.4, ALogP 2.44, HBA 5, HBD 3, PSA 124.01, QED 0.27
Compound (SMILES): NC(CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)NCCN1CCCCC1
InChIKey: BWYPJCOCPYJHEK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition C-terminal His-tagged KSP motor domain(1 to 369 residues) (unknown origin) expressed in bacteria assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by addition of ATP and measured after 15 mins by luciferase-derived luminiscence assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 567.72, ALogP 5.76, HBA 4, HBD 2, PSA 58.36, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O
InChIKey: CWZVLFHAVJPPNU-RYSINKJVSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-ANSRWPTSII-OH probe by fluorescence polarization based competition assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1282.57
Compound (SMILES): COC[C@@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
InChIKey: ODGIYJISIWJCTG-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.59, ALogP 1.87, HBA 9, HBD 2, PSA 143.79, QED 0.5
Compound (SMILES): CC(C)CC1NCCc2sc(-c3cnn4c(C(N)=O)cc(Cl)c4c3)cc21
InChIKey: NJUHFSGXAQRMKJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 184.96 nM (pChEMBL 6.730000019073486)
Descriptors: MW 388.92, ALogP 4.05, HBA 5, HBD 2, PSA 72.42, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccccc1NC(=O)N2C
InChIKey: YAOKKCKFBFQDFG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 3.63, HBA 7, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): O=C(Nc1cccnc1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIKey: PXPMVAKIOBVHIE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.93, ALogP 5.02, HBA 4, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: OWRWHYRQCRMKPF-LVXARBLLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 546.67, ALogP 3.31, HBA 5, HBD 4, PSA 125.63, QED 0.26
Compound (SMILES): COc1ccc(C(=O)O)c(NC(=O)c2ccc(SC(F)(F)F)cc2)c1
InChIKey: QLVDPTPGTFTQPB-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 371.34, ALogP 4.26, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CC(=O)Nc1cc(-c2nc(OCC3CC3)c(C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)s2)ccn1
InChIKey: VMJFCOMMBQFXOH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 173.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 570.72, ALogP 5.61, HBA 8, HBD 3, PSA 118.13, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3ncccc3c2=O)CC1
InChIKey: XBSSWKFKAMTRCM-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Inhibition of GST-tagged human TMPK expressed in Escherichia coli BL21 incubated for 10 mins by luciferase-coupled TMPK assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 378.45, ALogP 1.54, HBA 7, HBD 0, PSA 84.74, QED 0.79
Compound (SMILES): N#Cc1cc(-n2cnc(C(=O)O)c2)ccc1OC1CCCCC1
InChIKey: YWJPGFYNOQBJQO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 311.34, ALogP 3.15, HBA 5, HBD 1, PSA 88.14, QED 0.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZEIIPPRZOLHEDM-RXESJKARSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 3614.09
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1.[Br-]
InChIKey: FZFFXBLXBQACBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 314.37, ALogP 3.15, HBA 2, HBD 1, PSA 56.77, QED 0.75
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3n2)c1
InChIKey: JFVBPJKOTWQUSZ-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 478.49, ALogP 5.11, HBA 6, HBD 3, PSA 125.13, QED 0.32
Compound (SMILES): CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)cs1
InChIKey: MREQDPIDUGPKBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 436.59, ALogP 5.57, HBA 8, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): N#CCC1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: KSJRNSBDYMOLDK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 279.34, ALogP 3.44, HBA 3, HBD 2, PSA 64.25, QED 0.9
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccccc3C(F)F)nc2c1
InChIKey: AYRRROFEAUCZNQ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.29, ALogP 5, HBA 4, HBD 0, PSA 52.33, QED 0.61
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: ULHKRESSFGQOMT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.97, ALogP 2.86, HBA 7, HBD 0, PSA 83.47, QED 0.59
Compound (SMILES): Fc1ccc(Cn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: SURFEUUSNHJGEN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki = 5519.5 nM (pChEMBL 5.260000228881836)
Descriptors: MW 353.4, ALogP 5.44, HBA 3, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)c(F)c1
InChIKey: DUXBLFFZWQFTIM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.49, ALogP 4.79, HBA 7, HBD 2, PSA 83.79, QED 0.4
Compound (SMILES): CCOC(=O)c1cc2cc(OC)c(-c3cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]4CC45CCN(CC)CC5)[nH]3)cc2o1
InChIKey: KPLSOOZZGITXDX-FTJBHMTQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 606.76, ALogP 6.22, HBA 8, HBD 2, PSA 126.76, QED 0.15
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccc(F)cn3c2=O)cc1
InChIKey: LOWCWGOBNLHCGG-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 328.35, ALogP 1.82, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCCN3CCOCC3)nn2)cc1
InChIKey: UTUHRTDWFZQGGH-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 420.52, ALogP 3.48, HBA 6, HBD 2, PSA 84.31, QED 0.61
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: BUPAQOQEQDIOPK-HJPURHCSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.45, ALogP 5.66, HBA 4, HBD 1, PSA 56.15, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: RVJLYMOGPFRCQZ-QGZVFWFLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.98, ALogP 4.51, HBA 6, HBD 3, PSA 115.9, QED 0.33
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3n2)c1)C1CC1
InChIKey: QDKVLTLRFBIKSJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.51, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cncc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: QEHOJSYILJYTJA-UHFKCPIBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 513.05, ALogP 5.32, HBA 6, HBD 1, PSA 84.62, QED 0.5
Compound (SMILES): N#Cc1nn(C(=O)C2CCCC2)c2ncccc12
InChIKey: ZHNDEHINXWOPBG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 240.27, ALogP 2.13, HBA 5, HBD 0, PSA 71.57, QED 0.77
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(-n3cccc3C(=O)NCCO)cc2OC)ncc1Cl
InChIKey: UKNPXJNVSMLUMX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) incubated for 1 hr
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 535.99, ALogP 3.5, HBA 9, HBD 5, PSA 142.43, QED 0.21
Compound (SMILES): CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(-c5ccc(F)cc5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: KBDKZFILRCQRGO-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 552.57, ALogP 5.63, HBA 10, HBD 3, PSA 135.29, QED 0.21
Compound (SMILES): Cc1ccc(-c2nc(CC(=O)N(C)[C@@H](C)c3ccc(F)cc3)cs2)o1
InChIKey: UAGBLNBUBLLLNC-ZDUSSCGKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 358.44, ALogP 4.61, HBA 4, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)c(C(F)(F)F)c2)nc2c1C[C@@H]1COCCN21
InChIKey: RMGRYVPJEBKCAS-DGCLKSJQSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.44, ALogP 2.13, HBA 8, HBD 1, PSA 89.63, QED 0.77
Compound (SMILES): COc1cn2ncc(-c3ccnc(OC(C)C)c3)c2nc1-c1cnn(C)c1
InChIKey: WGIIRAICDHPHBO-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 364.41, ALogP 2.99, HBA 8, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): Cc1c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)nc2ccc(Nc3cnn(C4CC4)c3)cn2c1=O
InChIKey: BFSKPRUNBBMNCF-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000254b BPTF
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.64, ALogP 3.1, HBA 10, HBD 2, PSA 116.87, QED 0.36
Compound (SMILES): N#Cc1ccc2nccc(C3CCN(C(=O)C(=O)Nc4ccc(Cl)cc4)CC3)c2c1
InChIKey: ITAJPBIHARGEQO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 418.88, ALogP 4.1, HBA 4, HBD 1, PSA 86.09, QED 0.63
Compound (SMILES): O=C(Nc1ccc2cncnc2c1)Nc1ccc2nnsc2c1
InChIKey: IELOOJVLRWOXGP-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.35, ALogP 3.28, HBA 6, HBD 2, PSA 92.69, QED 0.59
Compound (SMILES): COc1cc(OC)cc(N2C(=O)CSC2c2ccc3cccc(O)c3n2)c1
InChIKey: BGUPICQZUCROIV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1 expressed in Escherichia coli BL21 (DE3) using L-methionine-4-methyl-coumary1-7-amide as substrate preincubated for 30 mins followed by substrate addition and measured at 1 min interval for 30 mins by spectrofluorometric method
Measurement: IC50 = 12580 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.44, ALogP 3.74, HBA 6, HBD 1, PSA 71.89, QED 0.74
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-BFUUKACKSA-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 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1381.61
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc2)[nH]1)C(C)C.Cl.Cl
InChIKey: FFQVKTCXABDWBR-GVYXSLNHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.126 nM (pChEMBL 9.899999618530273)
Descriptors: MW 744.85, ALogP 5.01, HBA 8, HBD 4, PSA 174.64, QED 0.17
Compound (SMILES): COc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)cn1
InChIKey: SDUBOUUIXINQQG-QMCVQRASSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta H350L mutant expressed in baculovirus-infected Sf21 cells assessed as reduction in production of ADP using 5-FAMKRREILSRRPpSYR-COOH peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 30 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 438.49, ALogP 2.61, HBA 7, HBD 2, PSA 133.23, QED 0.71
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1)c1ccccc1
InChIKey: QKYQBNXVASNZOF-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.46, ALogP 4.82, HBA 5, HBD 3, PSA 112.24, QED 0.37
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4cccc(C)c4)CC[C@]3(C)CC[C@]12C
InChIKey: ZWXPKEBNMDSAJA-SUNMMQDUSA-N
Target: Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16543
Assay: Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (unknown origin) measured after 1 hr by HTRF method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 554.77, ALogP 8.66, HBA 4, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)(C)C)C1CCCCC1)C(=O)O
InChIKey: YZWQDKICAJPHQC-NSARYOKKSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Inhibition of syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2442.92
Compound (SMILES): Cc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1ccccc1C#N
InChIKey: TUBKWTSXRBZCOP-HZCBDIJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 507.59, ALogP 4.23, HBA 7, HBD 1, PSA 109.78, QED 0.42
Compound (SMILES): CN(C)c1nc(-c2ccc(S(N)(=O)=O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: SMRAUEYCFQUGMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 435.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.46, ALogP 1.26, HBA 8, HBD 1, PSA 115.59, QED 0.54
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2nc3ccccc3[nH]2)n1
InChIKey: FYTKKBSZWJJGAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 110.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.4, ALogP 3.44, HBA 6, HBD 3, PSA 113.41, QED 0.51
Compound (SMILES): CCN1CCOc2ccc(-c3ccc(C(/C=C4\OC(=O)NC4=O)(CC)CC)c(=O)[nH]3)cc21
InChIKey: NGAOJCKLQFPTDI-ZHZULCJRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.5, ALogP 3.47, HBA 6, HBD 2, PSA 100.73, QED 0.67
Compound (SMILES): Cc1cc(Nc2ccc(-c3cnc4ncccn34)cn2)nc2c1ncn2CC1CC1
InChIKey: VQQCPWHLJXFLOG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 396.46, ALogP 4, HBA 8, HBD 1, PSA 85.82, QED 0.48
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@H](C)N)c1
InChIKey: NTNQSJVZAKLMEC-SFHVURJKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.55, ALogP 3.55, HBA 7, HBD 2, PSA 97.27, QED 0.47
Compound (SMILES): CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
InChIKey: LJBRDZYUSKWUHC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 516.07, ALogP 5.23, HBA 8, HBD 3, PSA 105.24, QED 0.37
Compound (SMILES): O=C(O)CC1(C(=O)NCc2nc(-c3ccccc3)cs2)Cc2ccccc2C1
InChIKey: MQSGWKNPGWVMGT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 3.69, HBA 4, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4[N+](=O)[O-])cc3)ccc2c1.[Br-]
InChIKey: IRJYCCWNTAGHQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.44, ALogP 4.34, HBA 4, HBD 1, PSA 85.35, QED 0.29
Compound (SMILES): CNC1CN(c2cc3n4nc(cc4n2)[C@@H]2CCCCN2C(=O)c2cc(F)ccc2OCC(=O)NCCN3C)C1
InChIKey: DMHNHBINQSBFDO-NRFANRHFSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.61, ALogP 1.59, HBA 9, HBD 2, PSA 107.34, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIKey: XBNCQOULHNTIRI-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 3.96, HBA 5, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2cccs2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: WWEFFWUMWYFITE-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 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 683.83, ALogP 4.57, HBA 9, HBD 2, PSA 150.39, QED 0.23
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCOCCOCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: JNVGOUUUZBVXPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 598.14, ALogP 5.22, HBA 8, HBD 3, PSA 111.17, QED 0.23
Compound (SMILES): COc1cc(C(=O)N2CC(C)OCC2CCO)cc2nc(NCc3cc(Cl)ccn3)oc12
InChIKey: KBCQBXCSVFASGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.92, ALogP 3.11, HBA 8, HBD 2, PSA 109.95, QED 0.55
Compound (SMILES): C/C=C(\C#N)C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: DMVGRADEFWHFMB-APQPDGGLSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.34, ALogP 4.7, HBA 3, HBD 0, PSA 47.34, QED 0.54
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3cc(C)ccc3F)cc21
InChIKey: QUXNDSKVOLPNPI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.41, ALogP 3.68, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO
InChIKey: SHOIGSCXAHSRKT-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 288.39, ALogP 1.81, HBA 3, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1C(=O)CCN1CCCc2ccccc21
InChIKey: ZJKKWZMKWAJTKP-IYBDPMFKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.45, ALogP 3.62, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COC(=O)[C@H]1C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: FNKYNXPKLRZSRR-TUZCJGOLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 451.48, ALogP 4.54, HBA 6, HBD 1, PSA 74.49, QED 0.38
Compound (SMILES): c1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: BHEXKVGLZMEJRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 266.39, ALogP 3.05, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1cccs1
InChIKey: OUAHHNPNEVEQDS-PKNBQFBNSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 388.51, ALogP 3.85, HBA 4, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1c(OCC2CC2)ccc2c1CCO2
InChIKey: AJMUJJINXBRVEL-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 259.35, ALogP 2.47, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): c1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: ARVPOWVFTMZKTP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(O)nc3)oc12
InChIKey: ZCAWXURVSBHJFM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 658.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 379.37, ALogP 3.74, HBA 7, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): Cc1cc(CNCCO)ccc1OCc1cccc(-c2cccc(COc3ccc(CNCCO)cc3C)c2C)c1C
InChIKey: OXBVQSJSNDTUEX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 568.76, ALogP 5.91, HBA 6, HBD 4, PSA 82.98, QED 0.13
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NC[C@H]3CC[C@H](CNc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C6CCCCC6)cc45)CC3)ncnc2cc1OC)C1CCCCC1
InChIKey: GWKSVPDGBZKRLN-PSWPKGPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1131.44
Compound (SMILES): NC(=O)c1cc(Cl)c2cc(-c3cc4c(s3)CCNC4)cnn12
InChIKey: QFZBUSJLFWEDKO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 7.24 nM (pChEMBL 8.140000343322754)
Descriptors: MW 332.82, ALogP 2.46, HBA 5, HBD 2, PSA 72.42, QED 0.76
Compound (SMILES): CN1CCN(CC2CCN(c3cccc4[nH]c(-c5cc(F)cc(F)c5)nc34)CC2)CC1
InChIKey: URDLNMCXVMEOAY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.53, ALogP 3.97, HBA 4, HBD 1, PSA 38.4, QED 0.69