lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIKey: BWSCHGDXHWKJRD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 17.29 nM (pChEMBL 7.760000228881836)
Descriptors: MW 349.15
Compound (SMILES): Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)(F)F)c3cnnn3CC(F)(F)F)ccc2[nH]1)C1CCC(F)(F)CC1
InChIKey: WRUSTKBKRKCQKL-LIRRHRJNSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 638.5, ALogP 5.93, HBA 8, HBD 2, PSA 127.41, QED 0.23
Compound (SMILES): C=C(C)C(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: PLSBBJMRFXYBRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 11736 nM (pChEMBL 4.929999828338623)
Descriptors: MW 469.55, ALogP 4.5, HBA 5, HBD 2, PSA 105.72, QED 0.41
Compound (SMILES): NCCCCC1(C(=O)O)CNCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: SNYGSVSENJFZFI-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 250.24, ALogP -0.19, HBA 4, HBD 4, PSA 112.65, QED 0.4
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)c2ccccc2C1
InChIKey: DNHWUIBLFWYAIK-YOHUWESFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(O)cc(O)c12
InChIKey: GAWZJNRMERTOIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.48, ALogP 4.92, HBA 7, HBD 3, PSA 97.38, QED 0.36
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: HCIQIGQZGSHHHR-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 96.67 nM (pChEMBL 7.010000228881836)
Descriptors: MW 406.53, ALogP 4.6, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): CC[C@@H]1C[N+]2([O-])CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: KXNRITUKNSFMGJ-AFFTTWQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cells incubated for 120 mins by radiometric scintillation analysis
Measurement: Ki = 552.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 414.5, ALogP 3.84, HBA 5, HBD 1, PSA 83.61, QED 0.26
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc(Cl)c(F)c2)ccn1
InChIKey: BWZCYQACBUPQGT-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 381.84, ALogP 4.26, HBA 3, HBD 1, PSA 59.22, QED 0.73
Compound (SMILES): CCN(CC)C(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: WWSVYNMYIRDERE-GXDHUFHOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 403.5, ALogP 3.65, HBA 5, HBD 0, PSA 72.91, QED 0.5
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3cccc4c3C(=O)CC4)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: IMDJVHWPFZMVDH-DHUJRADRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 625.68, ALogP 6.4, HBA 6, HBD 3, PSA 136.82, QED 0.16
Compound (SMILES): N#Cc1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIKey: VDGFDFDUGHYYIZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 253.26, ALogP 2.84, HBA 3, HBD 1, PSA 70.32, QED 0.91
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ncccc12
InChIKey: DPAJQBIGVDXKAN-ZYVIJUDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1cccc(F)c1
InChIKey: KVZALTFJTVNFPC-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 479.64, ALogP 7.91, HBA 3, HBD 1, PSA 49.77, QED 0.29
Compound (SMILES): COc1ccc(N2/C(=N/c3ccc(C(F)(F)F)cc3)CC2c2ccc(Cl)cc2)cc1
InChIKey: QFUOSILXXOCVEB-XAYXJRQQSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 430.86, ALogP 7.05, HBA 2, HBD 0, PSA 24.83, QED 0.44
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCN=[N+]=[N-])cc3)oc3ccccc3c2=O)c1
InChIKey: XDDDIZUXIRDKCU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 559.58, ALogP 5.55, HBA 9, HBD 0, PSA 142.19, QED 0.06
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CO)cc1)c1ccccc1
InChIKey: CXENUIKHQIZUDG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.48, ALogP 3.46, HBA 7, HBD 1, PSA 72.94, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(NCCc2ccccc2)cc1CCCCNC(=S)NCCC(=O)O
InChIKey: AVGRFRQFXKFCJM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.67, ALogP 2.97, HBA 5, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4cn(C)c5ccccc45)n3)cc2)CC1
InChIKey: NSMGEZSPFGMTPE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.53, ALogP 3.92, HBA 7, HBD 1, PSA 90.08, QED 0.51
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccco3)c(-c3ccccc3)c2[nH]1
InChIKey: NMXHJMYNBNCWDF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.31, ALogP 3.26, HBA 4, HBD 1, PSA 63.3, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-n3cncn3)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: NOKBTTFZGVNERJ-LIXIDFRTSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 479.54, ALogP 3.39, HBA 9, HBD 2, PSA 110.97, QED 0.57
Compound (SMILES): Cn1cc(Cc2cncs2)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: NJGCISWXLFZTAG-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 306.78, ALogP 2.16, HBA 7, HBD 1, PSA 82.51, QED 0.75
Compound (SMILES): O=C(N[C@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: SQWVPTXCPBSMKG-OAHLLOKOSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1Cc1ccccc1
InChIKey: BFDADFMMNADXMI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of full length human PXR expressed in human HepG2 cells co-expressing luciferase of CYP3A4 promoter transcription assessed as increase of luciferase activity preincubated for 24 hrs followed by addition of luciferase substrate and measured by hPXR Gene reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.48, ALogP 4.9, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): Cn1cc(-c2cc(C(=O)NC3CCOCC3)cc(Cc3ccccc3)n2)nn1
InChIKey: REDSIISSBNGTTK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.45, ALogP 2.38, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIKey: IHPLYTHECYNRBF-PVPMGCCUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.55, ALogP 5, HBA 4, HBD 3, PSA 54.53, QED 0.33
Compound (SMILES): CNCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIKey: ZUYKSQXQOPJCMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.34, ALogP 2.53, HBA 7, HBD 3, PSA 98.55, QED 0.66
Compound (SMILES): OC1c2ccc(F)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: RUOVJGSFCGUFDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 341.43, ALogP 2.64, HBA 4, HBD 1, PSA 39.6, QED 0.93
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(C)c1O
InChIKey: IDNZQWAOIWOIKU-FPYGCLRLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 286.76, ALogP 4.56, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Clc1ccc2c(c1)CC(CCN1CCN(c3ccccn3)CC1)C2
InChIKey: HVROSOVHMGPEMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 341.89, ALogP 3.66, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)cc1
InChIKey: QTOACEUUFAWSQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 457.56, ALogP 4.89, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOC/C=C/COc3cccc2c3)cc1OC
InChIKey: MDPYBQRKSBXYSJ-SGYAFFFDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 771.95, ALogP 8.03, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3c(c2)CCN3)cnc1Cl)c1ccccc1
InChIKey: MCLMKIGSCDBKOH-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) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 386.86, ALogP 3.57, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: LMMJNXHMXODUCE-IWHOLSSASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1921.45
Compound (SMILES): CN(c1cccnc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: ZGWKNMYDLPYDLM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 391.41, ALogP 2.97, HBA 8, HBD 1, PSA 80.47, QED 0.56
Compound (SMILES): COCCOc1cc2ncnc(Sc3nnnn3-c3ccc(OC)cc3)c2cc1OCCOC
InChIKey: GBNSXWREWKLNDW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 484.54, ALogP 2.82, HBA 12, HBD 0, PSA 115.53, QED 0.22
Compound (SMILES): COc1ccc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1
InChIKey: ZBLJBBFFCUBAKT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.52, ALogP 5.57, HBA 5, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JBCDYUYFYHWGEC-QKUYTOGTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 958.14, ALogP -3.29, HBA 12, HBD 18, PSA 438.73, QED 0.04
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(C)cc43)cc2)cc1
InChIKey: ZXILEJRDJDHOHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 476.64, ALogP 4.97, HBA 4, HBD 1, PSA 66.48, QED 0.5
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3cc4ccccc4o3)c2C1=O
InChIKey: UIJDLQRCPAOBEG-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 assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 631.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 592.61, ALogP 3.7, HBA 7, HBD 2, PSA 142.02, QED 0.34
Compound (SMILES): CCOC(C)n1cc(-c2ccc3cc(C(=O)Nc4cccc(-c5nncn5C(C)C)n4)[nH]c3c2)cn1
InChIKey: HEURXYHRYWLVQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 484.56, ALogP 5.07, HBA 8, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): O=C(NCc1ccc(O)cc1)Nc1cccc(Cl)c1
InChIKey: UTAIWMXXDMYIBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 27060 nM (pChEMBL 4.570000171661377)
Descriptors: MW 276.72, ALogP 3.37, HBA 2, HBD 3, PSA 61.36, QED 0.8
Compound (SMILES): C=C(CCC=C(C)C)[C@H](O)CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
InChIKey: ATHUNASCPMPZIQ-JPYJTQIMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured for 10 mins by absorbance based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 386.49, ALogP 5.01, HBA 4, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): c1ccc(COc2cccc(-c3nc4sccn4c3-c3ccncn3)c2)cc1
InChIKey: GKFYUJHVBXYBEI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 384.46, ALogP 5.1, HBA 6, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): COc1cccc(OCc2cccc(C(=O)O)c2)c1
InChIKey: GMOMCGDLRGTKJD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 258.27, ALogP 2.97, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): NCC#Cc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: KBZSULDHAUHAJE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 462.43, ALogP 4.63, HBA 5, HBD 2, PSA 94.03, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(=O)n3nc(C(C)C)nc3c2c1
InChIKey: TZMSKTBAJWFWNO-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 250000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 258.28, ALogP 1.7, HBA 5, HBD 1, PSA 72.28, QED 0.76
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)ccc43)C[C@@H]21
InChIKey: MYCSOYFHSBECSR-DNCGZWEUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MAYYEBOETSKLHO-NUFUQFPKSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 2 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1273.57
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: WIBLDQLATQPANS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 513.64, ALogP 5.18, HBA 6, HBD 1, PSA 86.35, QED 0.3
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCOCCn4cc(COCCO)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: PBHDGBNNKAXOEF-XGUXPKHRSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 807.41, ALogP 6.02, HBA 13, HBD 2, PSA 142.32, QED 0.07
Compound (SMILES): CCCCC(=O)/C=C/c1cccc(O)c1O
InChIKey: YYOWSPCDQFVOGI-CMDGGOBGSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 220.27, ALogP 2.87, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CN(C)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: PRYIYGPCRSVVLT-MJTSIZKDSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.41, ALogP 2.24, HBA 6, HBD 1, PSA 58.06, QED 0.92
Compound (SMILES): COc1ccc(-c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1
InChIKey: CXUQOAHCFUIOJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 830.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.47, ALogP 1.96, HBA 9, HBD 1, PSA 135.11, QED 0.46
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc2cnsc2c1
InChIKey: AEBPISBAJMPIBS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 278.77, ALogP 3.3, HBA 5, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): COCn1cc(-c2cccc(-c3n[nH]c4ccc(-c5nncn5C(C)C)cc34)c2)cn1
InChIKey: AOSNBGSBYQTXCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.49, ALogP 4.54, HBA 7, HBD 1, PSA 86.44, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(C)cc5)n4)c3)cc1)CC2
InChIKey: KEAKPCOAAUGNAK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 613.76, ALogP 7.37, HBA 7, HBD 2, PSA 88.61, QED 0.17
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIKey: OSOMTGWZPCMAGA-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 586.64, ALogP 4.79, HBA 8, HBD 0, PSA 93.45, QED 0.32
Compound (SMILES): Cc1cc(C(=O)N(CC(c2ccccc2)c2ccccc2)C(C)CN2CCOCC2)cn(C)c1=O
InChIKey: RXPQCAPQBGDMTD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.62, ALogP 3.69, HBA 5, HBD 0, PSA 54.78, QED 0.5
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIKey: LFRKVYPVDDJRBC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.41, ALogP 5.03, HBA 4, HBD 1, PSA 62.13, QED 0.8
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3S(N)(=O)=O)n1)CN(C)CC2
InChIKey: MNZOVUMVQFYGRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 483.55, ALogP 1.71, HBA 9, HBD 4, PSA 165.56, QED 0.39
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(NC6CCN(C)CC6)ncnc5c4)n3)ccc2nn1C
InChIKey: MWYWPRFDCPIKNI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 507.65, ALogP 5.35, HBA 9, HBD 2, PSA 96.68, QED 0.32
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2ccc3c(cnn3-c3cccc(F)c3)c2)CC1
InChIKey: AWJZSXZTZBLZIA-UAPYVXQJSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in rat RBL cells assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.48, ALogP 4.22, HBA 4, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CCN(CC5CC5)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GINRVSOEUKVVID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 671.75, ALogP 4.93, HBA 10, HBD 1, PSA 114.59, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: BWMNKPMFIIPYDK-YGTBBBQQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 3.83, HBA 5, HBD 1, PSA 81.83, QED 0.5
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: KEUNJQULSSTRRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 2388 nM (pChEMBL 5.619999885559082)
Descriptors: MW 530.6, ALogP 3.86, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H](C(C)C)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: XFSJDHSHLFQPGT-DGIOHOOTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 612.01, ALogP 7.43, HBA 3, HBD 3, PSA 72.69, QED 0.23
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C
InChIKey: KJNFUKYWWSXYPS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 458.47, ALogP 3.04, HBA 4, HBD 1, PSA 76.44, QED 0.7
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Oc3nc4ccccc4n4cnnc34)cc2)c1
InChIKey: FNVLOLWHPGUCPD-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.5, ALogP 4.49, HBA 7, HBD 1, PSA 98.48, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5c(OC)cccc5o4)n3)cc1)CC2
InChIKey: XYLWMOIQRWOPOJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 718.77, ALogP 5.33, HBA 13, HBD 1, PSA 152.3, QED 0.17
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1ccccc1C
InChIKey: VQGMDZNZLVXCRY-SLTDHEAWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 545.58, ALogP 6.4, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(NCc3ccc(S(=O)(=O)F)cc3)cc2)n1
InChIKey: LMSBIEPRLPVMLY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluoresceine-labelled poly-GT peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 640.14, ALogP 5.56, HBA 10, HBD 3, PSA 128.79, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: JCKLBBBTCDBKSC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.53, ALogP 5.56, HBA 5, HBD 2, PSA 93.06, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1ccc[nH]1
InChIKey: XPWMMLKPCZYCIT-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 250.26, ALogP 1.64, HBA 5, HBD 1, PSA 85.98, QED 0.48
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)c(F)c2Cl)c1
InChIKey: SBDCGGATYUPALK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 315.13, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C3CC3)C2=O)c1F
InChIKey: JWUXGIIIVVMXNV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 400.39, ALogP 3.97, HBA 4, HBD 1, PSA 70.69, QED 0.72
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(Br)cc5)cc4)[nH]c23)CC1
InChIKey: JLTFELJZKFIWJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 546.43, ALogP 4.71, HBA 5, HBD 2, PSA 105.72, QED 0.35
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(CCN3CCOCC3)C2=O)CC(=O)N4)c1F
InChIKey: SEPMAUHVHUSELH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.48, ALogP 2.15, HBA 7, HBD 1, PSA 96.47, QED 0.66
Compound (SMILES): CC(C)C(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: DHNCXOXILPAFCE-IWPPFLRJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 383.45, ALogP 2.45, HBA 6, HBD 2, PSA 83.92, QED 0.83
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3cc(C)c(C)cc3n3cnnc23)cc1
InChIKey: IUTJESMFPKMALH-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 509.98, ALogP 5.15, HBA 8, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): CN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C(C)(C)C
InChIKey: NWFQXTJGSUFWGF-DIQVDZIWSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1095.34
Compound (SMILES): O=C(CC(CC(=O)NCc1ccccc1O)c1ccc(Cl)cc1Cl)NO
InChIKey: DURRKLHFGDXWKJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.26, ALogP 3.38, HBA 4, HBD 4, PSA 98.66, QED 0.43
Compound (SMILES): CN(C)c1nccn2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nc12
InChIKey: NCBFUZBLGICAPK-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.41, ALogP 4.14, HBA 5, HBD 1, PSA 62.11, QED 0.52
Compound (SMILES): O=C(O)[C@H]1CCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: PDVMWERMKWNODJ-OAQYLSRUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 433.53, ALogP 4.06, HBA 5, HBD 1, PSA 73.74, QED 0.66
Compound (SMILES): O=C(NC(CO)CO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIKey: PPCJCVHNCRILOE-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 489.47, ALogP 3.61, HBA 5, HBD 3, PSA 85.69, QED 0.44
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4c(F)c(F)c(F)c(F)c4F)cc3)ncnc2c1
InChIKey: LJODAFJCYVGVPU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 503.43, ALogP 5.51, HBA 5, HBD 2, PSA 79.38, QED 0.21
Compound (SMILES): Cc1c(Br)cn(Cc2ccccc2Cl)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: FEEHAAWRVUWEHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Positive allosteric modulator activity at human CB2R expressed in CHO-K1 cells assessed as potentiation of CP55940-stimulated inhibition of forskolin-induced cAMP accumulation measured after 90 mins by HitHunter cAMP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.79, ALogP 5.53, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): Cc1ccc(OCc2cccc(C(=O)O)c2)cc1F
InChIKey: SDXUVZYCXAEYJI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 260.26, ALogP 3.41, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C5CN(C(C)=O)C5)c4)c(=O)n3c2)c1
InChIKey: GEBCKYDDXMJGTG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 545.64, ALogP 3.11, HBA 10, HBD 1, PSA 106.23, QED 0.32
Compound (SMILES): O=c1[nH]cc(Nc2ccccc2Br)cc1-c1cccc2[nH]ccc12
InChIKey: HLWYHBFCRDAJSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.25, ALogP 5.03, HBA 2, HBD 3, PSA 60.68, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1
InChIKey: XIZAWYVOUZWGDE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.52, ALogP 3.56, HBA 5, HBD 1, PSA 68.06, QED 0.53
Compound (SMILES): CCCCCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: IZMFSSAIJBHFOZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.38, ALogP 4.21, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): Cn1cc(-c2cnccc2Oc2ccc(NC(=O)C3Cc4ccncc4N(c4ccc(F)cc4)C3=O)cc2)cn1
InChIKey: QPMLGVWILAPGKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.55, ALogP 5.28, HBA 7, HBD 1, PSA 102.24, QED 0.3
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3cccs3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: HOTQVQYCNRBOOE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.02, ALogP 5.44, HBA 6, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: FCTBEIZRNULIBA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 3.77, HBA 5, HBD 3, PSA 79.82, QED 0.51