lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(C(F)(F)F)cc3O2)c1
InChIKey: ZQUKOPGOGYBHSM-TZIWHRDSSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del/F508del mutant in primary HBE cells assessed as increase in chloride ion current across apical membrane measured 18 to 24 hrs post compound treatment on basolateral side of cells in presence of channel potentiator GLPG1837 by trans-epithelial current clamp method
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 561.46, ALogP 6.14, HBA 5, HBD 2, PSA 94.09, QED 0.36
Compound (SMILES): Cc1nc(SCc2cccc(C(=O)O)c2)[nH]c(=O)c1C#N
InChIKey: HZZPPZYSLXDENT-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 1899 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.33, ALogP 1.94, HBA 5, HBD 2, PSA 106.84, QED 0.66
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccccc2)CC1
InChIKey: HSVCYLPZDHBUAU-AVRDEDQJSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.99, ALogP 4.65, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: ZXEKGQAMOBGTAH-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 456.58, ALogP 4.59, HBA 5, HBD 2, PSA 92.01, QED 0.61
Compound (SMILES): Cc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1
InChIKey: VSRYRAVXWBYIAL-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccccc2F)cc1
InChIKey: MUVUKFHEBUJNEF-AWEZNQCLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.34, ALogP 4.06, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): O=C(c1coc(-c2cccc(F)c2)n1)n1cccn1
InChIKey: VKOHOKRSECNLPW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 257.22, ALogP 2.37, HBA 5, HBD 0, PSA 60.92, QED 0.71
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1O
InChIKey: QWTLFDPRQQXISB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 369.46, ALogP 2.97, HBA 6, HBD 1, PSA 65.9, QED 0.57
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3ccc(F)c(Cl)n3)cc2)c1OC
InChIKey: SKZYFXUHEKELDM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 420.85, ALogP 4.65, HBA 6, HBD 1, PSA 77.52, QED 0.48
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccns2)C3)ccc2c1COC2=O
InChIKey: ZAQOIFHFYOJXKC-SFHVURJKSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 427.53, ALogP 2.67, HBA 7, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NS(=O)(=O)c4ccccc4)c4ccccc34)c2cc1OC
InChIKey: ZEQOVEXAVIGULZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotin substrate incubated for 1 hr by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.54, ALogP 5.39, HBA 7, HBD 1, PSA 99.64, QED 0.33
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: PBXWVAXVBPRIBQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.49, ALogP 2.74, HBA 4, HBD 2, PSA 92.34, QED 0.82
Compound (SMILES): c1cc(-c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)[nH]n1
InChIKey: QHEMPCBZAUGKSO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 408.47, ALogP 1.68, HBA 9, HBD 2, PSA 104.32, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: VFNSXXVAZKMPQN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha-1d adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 434.49, ALogP 3.92, HBA 6, HBD 1, PSA 82.86, QED 0.31
Compound (SMILES): O=C(O)C1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CO1
InChIKey: DWIFXVNOACUSDL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): O=c1[nH]nc(C[S+]([O-])C(c2ccccc2)c2ccccc2)s1
InChIKey: ZGROTUJYKWMXPZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 330.43, ALogP 2.87, HBA 4, HBD 1, PSA 68.81, QED 0.73
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3cccc(NC(=O)CCCCCCC(=O)NO)c3)nc2n1C1CCCC1
InChIKey: PRFVWFPEHMJFER-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 535.65, ALogP 4.78, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): CCCN1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: DAZBXQBALQJCAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 329.4, ALogP 1.27, HBA 4, HBD 3, PSA 104.11, QED 0.77
Compound (SMILES): Cn1ncc2cc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)cnc21
InChIKey: PZTDCKJOTIFNED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.88, ALogP 4.1, HBA 5, HBD 1, PSA 76.88, QED 0.47
Compound (SMILES): Fc1ccc(-c2n[nH]c3cc(OC(F)(F)F)cnc23)cc1
InChIKey: XIHLXICJADAAMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 297.21, ALogP 3.66, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): O=C(O)c1ccc2nc(N3CC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)C3)sc2c1
InChIKey: ULPJWHUJHCWGIB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 531.51, ALogP 5.83, HBA 8, HBD 1, PSA 97.92, QED 0.3
Compound (SMILES): CCOc1ccc2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3c(N)c2c1
InChIKey: WLNIVFMHYBUGNR-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 391.86, ALogP 5.27, HBA 4, HBD 2, PSA 77.24, QED 0.46
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OMGCQAPEVDPXMS-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 604.87, ALogP 6.34, HBA 8, HBD 1, PSA 94.7, QED 0.16
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3cn[nH]c3)c2C(N)=O)C(C)(C)O1
InChIKey: JNVQVGVNPINJIV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.43, ALogP 2.41, HBA 5, HBD 3, PSA 110.1, QED 0.79
Compound (SMILES): Clc1ccc2c(NCc3cn(Cc4ccccc4)nn3)c3c(nc2c1)CCCC3
InChIKey: RNRMCYXQNSQXAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 403.92, ALogP 5.02, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1
InChIKey: QWUWIIQDHRNRNW-QMMMGPOBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43
Compound (SMILES): Clc1c[nH]c2ncc(-c3cncc(N4CCOCC4)n3)cc12
InChIKey: WBMJTUVVLLAXBU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LRRK2 Kinase Assay: Procedure: Enzyme was incubated with substrate peptide in reaction buffer in the presence and absence of test compounds or Staurosporine. All additions were done on ice, followed by the addition of ATP mix. Wells were uniformly mixed using an Eppendorff plate shaker and incubated at 30° C. for 20 min, and stopped by the addition of 5 μl of 3% phosphoric acid. Volume was increased to 100 μl by adding 0.8% phosphoric acid which was then transferred to PC filter mats (Millipore), pre-equilibrated with 70% ethanol and water. Plates were washed thrice with 100 μl 0.8% phosphoric acid and dried for an hour at 60° C. 100 μl scintillation fluid was added into each well and reading taken in Perkin Elmer TOPCOUNT beta counter. The data analysis was performed by averaging the duplicate top count readings for each standard, negative, positive control (enzyme control) and samples and subtracting the average negative control from each reading which results in corrected values. A validation EC50 curve was generated by plotting CPM for each Staurosporine concentration on y-axis against the Log concentration of Staurosporine (nM) on the x-axis followed by a best fit curve through the points.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 315.76, ALogP 2.51, HBA 5, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O
InChIKey: ZZSJOLDICPVVAV-YBFXNURJSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Competitive inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.32, ALogP 3.01, HBA 4, HBD 3, PSA 81.92, QED 0.51
Compound (SMILES): Cc1c(C2=C(N=O)Sc3ccccc3N2)cnn1-c1ccccc1
InChIKey: PBUCHJVNSJKLEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 334.4, ALogP 4.79, HBA 6, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): O=C(C[C@]1(O)CC[C@H](Cc2ccccc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: KNBMOQSAHMMLCJ-CIEDQVTBSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 380.44, ALogP 3.61, HBA 4, HBD 3, PSA 95.33, QED 0.63
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ccc(F)cc4)CC3)cc2)[C@H]1CC(=O)O
InChIKey: PSDPPJUWKMGRJN-BTYIYWSLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 479.47, ALogP 5.09, HBA 5, HBD 1, PSA 65.37, QED 0.58
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCOCC3)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIKey: MINUFWNLVILRDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 503.51, ALogP 2.52, HBA 9, HBD 1, PSA 123.26, QED 0.51
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(F)ccc3C(F)(F)F)ccc2-c2nc(-c3c(Cl)cncc3Cl)[nH]c21
InChIKey: RTHZPSLPCBCBSR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 532.32, ALogP 7.63, HBA 3, HBD 1, PSA 50.8, QED 0.2
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccccc3)ncn2)c1
InChIKey: JBHYJRXQYXDRRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.42, ALogP 2.87, HBA 6, HBD 3, PSA 96.01, QED 0.63
Compound (SMILES): CN(C)[C@@H]1CN(Cc2c(F)cccc2Br)C[C@H]1c1cn(C)c2ccccc12
InChIKey: ZNFRUVZPVKADAA-HTAPYJJXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.37, ALogP 4.61, HBA 3, HBD 0, PSA 11.41, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: IGCBQTYFFXVANH-UDTQOONNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 602.75, ALogP 4.85, HBA 6, HBD 3, PSA 135.79, QED 0.33
Compound (SMILES): COCC(NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(C(F)(F)F)cc1
InChIKey: OGWMIGNXKNAVSU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 424.38, ALogP 2.96, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc3ccccc3Cl)CC2)cc1
InChIKey: LWVOTRCAVKNSHA-HEVIKAOCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 747.34, ALogP 5.06, HBA 6, HBD 5, PSA 157.97, QED 0.15
Compound (SMILES): Cc1cc(Nc2ccccc2)n2nc(SCc3ccccc3)nc2n1
InChIKey: XWKDKSKJKCWNBD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.45, ALogP 4.47, HBA 6, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): CN(C/C=C/c1cccc(F)c1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: CNACRFZURAFGLC-WGCWOXMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 297.37, ALogP 3.91, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: ITABQQJKHWJXOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 343.41, ALogP 1.63, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn([C@H](C)c5ccccc5)c4c3c2)ccn1
InChIKey: IJELDUSMVKXTCW-MRXNPFEDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 365.44, ALogP 4.96, HBA 5, HBD 0, PSA 56.49, QED 0.45
Compound (SMILES): Cc1ccc2oc(-c3cc4ccccc4cn3)c/c(=N\O)c2c1
InChIKey: BSIDCFSULQZDRV-LTGZKZEYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 302.33, ALogP 4.25, HBA 4, HBD 1, PSA 58.62, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2ncc(C(=O)NC3CC3)s2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: HZNFAQZXAPJYRK-SLQAJWMNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 519.67, ALogP 5.66, HBA 6, HBD 2, PSA 91.76, QED 0.4
Compound (SMILES): CC[C@@H](C(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FUWVBQKPDLWJQZ-RMPUYAGJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 430.72, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@@H](C(C)(C)C)N(CCc3ccccc3)C2=S)CN1
InChIKey: XYXDZATWEZKNKQ-VXKWHMMOSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.69, ALogP 4.89, HBA 3, HBD 1, PSA 30.87, QED 0.42
Compound (SMILES): COC(=O)C[C@H]1Oc2ccc(OC)cc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(C)cc3)[C@]12[N+](=O)[O-]
InChIKey: SHUJKAXDXQNKRA-CSNUFPMASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 620.66, ALogP 5.64, HBA 8, HBD 0, PSA 117.44, QED 0.15
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(OCc2ccccc2Br)cc1
InChIKey: UUIUQZOIVINEJE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 630.9, ALogP 8.58, HBA 4, HBD 2, PSA 80.14, QED 0.18
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCCCO)c3cc(C(=O)O)ccc32)cc1
InChIKey: ZDVFEOLWWIBATB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cytosolic phospholipase alpha-2 using 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycerol as substrate after 60 mins by UV-HPLC method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 535.68, ALogP 6.63, HBA 6, HBD 2, PSA 105.83, QED 0.13
Compound (SMILES): c1ccc(Nc2ccnc3cc(-c4ccccc4)ccc23)cc1
InChIKey: JWFFAIBHWLBVTC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 296.37, ALogP 5.65, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): Cc1cc(I)ccc1Nc1cc2no[n+]([O-])c2cc1C(=O)O
InChIKey: MJVCVCCRFDIHGG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 411.16, ALogP 2.82, HBA 5, HBD 2, PSA 102.3, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2cccnc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: HSVIFYBTFUTDJN-CQSZACIVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 363.43, ALogP 1.35, HBA 8, HBD 0, PSA 80.04, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(/C=N/CCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: TWQGMNIBXVNISJ-XUIWWLCJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3221 nM (pChEMBL 5.489999771118164)
Descriptors: MW 498.63, ALogP 2.3, HBA 6, HBD 2, PSA 145.04, QED 0.41
Compound (SMILES): Cc1sc2cc(C(=O)Nc3ccccc3)n(C)c2c1C
InChIKey: HJUDVEWWYPHQLE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.38, ALogP 4.11, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1
InChIKey: LGTYBAXSDYHKJV-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.56, ALogP 2.96, HBA 7, HBD 2, PSA 95.61, QED 0.75
Compound (SMILES): Cc1cccc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCN3CCOCC3)c12
InChIKey: GFXYOAPPHYULFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 421.59, ALogP 3.98, HBA 4, HBD 1, PSA 46.5, QED 0.79
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: OABPNHDJHMUHTK-HVEDROQYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of Wistar rat plasma DPP4
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 578.59, ALogP 1.6, HBA 6, HBD 5, PSA 162.06, QED 0.22
Compound (SMILES): N#Cc1ncc(F)c(N(CCc2ccccc2)Cc2ccc3c(c2)OCO3)n1
InChIKey: BHTCTPVTXHHKBE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.39, ALogP 3.47, HBA 6, HBD 0, PSA 71.27, QED 0.66
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)NCc3ccccc3)c2)c1
InChIKey: NUXWUXXXTZFTHA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.39, ALogP 3.26, HBA 4, HBD 2, PSA 77.24, QED 0.73
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CNC1
InChIKey: JERUHDOQWVDHGI-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 190.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 330.78, ALogP 2.07, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(Cl)cc2)n1
InChIKey: IJUGBTWTSVLPEO-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 473.92, ALogP 2.98, HBA 6, HBD 2, PSA 119.97, QED 0.38
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GWKVHGMQMNHROA-MHKQCRJVSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 852.97, ALogP 1.09, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C(F)(F)F)cc3)nc12
InChIKey: CUIJSATVCHJESV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 495.52, ALogP 4.96, HBA 7, HBD 1, PSA 72.92, QED 0.52
Compound (SMILES): C[C@H](N)Cn1ncc2ccc3c(c21)CCCO3
InChIKey: FJRIVFVALIEIOY-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat cortex 5HT2A after 1 hr by beta scintillation counting method
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 231.3, ALogP 1.71, HBA 4, HBD 1, PSA 53.07, QED 0.86
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(=O)[nH]c2)cc(C(F)(F)F)n1
InChIKey: KVRHVNXXSLPRDR-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.26, ALogP 1.25, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: LESNGXWDCUABPK-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.44, ALogP 5.74, HBA 4, HBD 3, PSA 77.76, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3)c2)cc1C(=O)O
InChIKey: DYMHHJTUCZTBRT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 508.57, ALogP 7.38, HBA 4, HBD 3, PSA 96.89, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc5c(c4)CCCC5)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: LZRJXKLOENKORZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 645.76, ALogP 5.83, HBA 7, HBD 3, PSA 121.77, QED 0.21
Compound (SMILES): O=C(Nc1cccnc1)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: AAACBXVBBDAYRQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 338.79, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): C[n+]1c(/C=C/Nc2ccccc2)sc2ccccc21
InChIKey: WPAWCEDYOJAKSM-UHFFFAOYSA-O
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 267.38, ALogP 3.81, HBA 2, HBD 1, PSA 15.91, QED 0.71
Compound (SMILES): O=C(NCc1ccc(C(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1)c1cccc(OCc2nc3cc(F)ccc3s2)c1
InChIKey: DHEDSOOHLBLFHH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 610.09, ALogP 5.72, HBA 7, HBD 2, PSA 114.46, QED 0.22
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c(Cc2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O)c1O
InChIKey: HDDMHYPEAXQMQO-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 560.56, ALogP 4.55, HBA 10, HBD 8, PSA 195.98, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: QPTXADSTUWWDCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 442.46, ALogP 2.11, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NCc1cc(CC(C)C)n(-c2ccccc2)n1
InChIKey: OXNBBYLIIRUEBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6R expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP levels pre-treated for 10 mins before 30 mins stimulation with 5-HT by D2-dye based HTRF assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.96, ALogP 4.51, HBA 4, HBD 1, PSA 63.99, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCCOC(C(=O)NO)C3)cc2)c2ccccc2n1
InChIKey: DQEUYWNJSOIIGI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 471.54, ALogP 2.41, HBA 7, HBD 2, PSA 118.06, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: BYGBMSYENNXFDF-LEFTWQHSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 EBNA cell membranes after 30 mins by [35S]-GTPgammaS binding assay
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 508.04, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: QBZJCJNDEWAZNF-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 444.42, ALogP 3.4, HBA 7, HBD 1, PSA 109.54, QED 0.65
Compound (SMILES): Fc1ccc(-c2nc(SCCN3CCOCC3)[nH]c2-c2ccnc(Nc3ccccc3)c2)cc1
InChIKey: VHLWLOJGAATJGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 475.59, ALogP 5.45, HBA 6, HBD 2, PSA 66.07, QED 0.33
Compound (SMILES): CN1CCCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: GFZPSOBCNKCNKE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.95, ALogP 3.49, HBA 6, HBD 2, PSA 74.33, QED 0.75
Compound (SMILES): Cc1cc(=O)n(-c2ccc(Cl)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: SHGBEZPOTRMOPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 524.34, ALogP 5.91, HBA 6, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCNC(C)=O)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HVFFDIYMVOLTBL-NYKRYVCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 666.86, ALogP 3.34, HBA 6, HBD 6, PSA 178.36, QED 0.15
Compound (SMILES): O/N=c1\cc(-c2cc3cc[nH]c3cn2)oc2ccccc12
InChIKey: XGFAQRJQFAWNCN-XDHOZWIPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.28, ALogP 3.27, HBA 4, HBD 2, PSA 74.41, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCc1cccc(n1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: YKACTOYKIYTHBY-YGGPNUISSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using peptide substrate by spectrophotometry
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 639.08, ALogP 4.28, HBA 10, HBD 4, PSA 181.7, QED 0.2
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/C(=O)c1cc(O)ccc1O)C(=O)O
InChIKey: DEJFIPIGBMVIMG-XEPJXJKASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of HMG-CoA reductase in pig liver microsomes using HMG-CoA as substrate preincubated for 5 mins followed by NADPH addition measured after 15 mins by colorimetric method
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 358.43, ALogP 4.76, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2CC(O)COc1ccc(Cl)cc1
InChIKey: NZAKNENBMNKYOA-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) using Cbz-Ala-Ala-Asn-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.83, ALogP 0.81, HBA 8, HBD 3, PSA 102.14, QED 0.57
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)on3)C2)n1
InChIKey: OXGWILRGHJNPMJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.46, ALogP 3.53, HBA 6, HBD 0, PSA 77.05, QED 0.69
Compound (SMILES): CCN(CC)c1nc(Nc2ccc3cn[nH]c3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: IATJGRPWUWWKNO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.36, ALogP 4.21, HBA 7, HBD 2, PSA 91.85, QED 0.52
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC2CC2)c1=O
InChIKey: HPNVXXHVTPDBCF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 455.6, ALogP 4.8, HBA 5, HBD 3, PSA 100.43, QED 0.3
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2N2CCCC2)C1
InChIKey: SUQPHIUGBSAEAH-YLJYHZDGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 404.51, ALogP 3.93, HBA 5, HBD 0, PSA 69.46, QED 0.77
Compound (SMILES): FC(F)(F)c1c(-c2ccc(OC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIKey: MWXQDEWVXWWKFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 451.88, ALogP 5.58, HBA 5, HBD 0, PSA 48.65, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)C2CC2)CC[C@]314
InChIKey: BIHASDXMXBNXJC-QCYCTRBGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.64, ALogP 2.47, HBA 7, HBD 1, PSA 109.52, QED 0.56
Compound (SMILES): CCCCOP(=O)(OCCCC)OCc1ccccc1C
InChIKey: PYKYWUUPKCDCAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 314.36, ALogP 5.25, HBA 4, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): CCOCc1nnc2c(C(F)(F)F)c(-c3ccc(Oc4ccc(C)nc4C)c(F)c3)ccn12
InChIKey: LBZKVDSSBGKEOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 460.43, ALogP 5.89, HBA 6, HBD 0, PSA 61.54, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC#Cc4ccc(OC(F)(F)F)cc4)cc3)nc2n(CCC)c1=O
InChIKey: HWYHUGPEUOGANS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 526.52, ALogP 4.7, HBA 7, HBD 1, PSA 91.14, QED 0.34
Compound (SMILES): c1nc(O[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
InChIKey: NUFJGSYIECWMJC-QAQDUYKDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 386.5, ALogP 2.87, HBA 6, HBD 1, PSA 72.5, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1cccc(Cl)c1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: PVHPWWINFBLQMR-WXTRGFPDSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 714.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1244.26
Compound (SMILES): S=C1N(CCCC[C@H]2CNC(CCC3CCCC3)=N2)C[C@H](Cc2ccccc2)N1CCc1ccccc1
InChIKey: XJCMSTRNBCVOHG-KYJUHHDHSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 516.8, ALogP 6.25, HBA 3, HBD 1, PSA 30.87, QED 0.25