lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N(C)C)cc3)c2)CC1
InChIKey: KJOIUYDCUXRVIH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 55.62 nM (pChEMBL 7.25)
Descriptors: MW 562.69, ALogP 6.7, HBA 5, HBD 1, PSA 74.35, QED 0.3
Compound (SMILES): CC#CCOc1ccc2cc(C(c3ccc(Cl)cc3)n3cncn3)oc2c1
InChIKey: ILTKTVOYJMRILO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 377.83, ALogP 4.72, HBA 5, HBD 0, PSA 53.08, QED 0.47
Compound (SMILES): NCc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: XESXYTUAJRWKRS-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 membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 2.76, HBA 3, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CN1CCN(C(=O)NC2CC2c2cc(F)cc(F)c2OCc2ccccc2)CC1
InChIKey: QZKYYBHEDPZXOA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human KDM1A (172 to 833 residues) assessed as inhibition constant using Lys4-dimethylated H3 peptide as substrate incubated for 30 mins by enzymatic assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 401.46, ALogP 3.36, HBA 3, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1F
InChIKey: RTDCMTILTZTYAN-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 532.44, ALogP 6.6, HBA 4, HBD 2, PSA 70, QED 0.34
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccnc5)C4)cc3)n2)cc1
InChIKey: VKUNWVILGUQAHJ-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 469.5, ALogP 3.79, HBA 7, HBD 1, PSA 110.45, QED 0.44
Compound (SMILES): CN(C)CCN1C(=O)N(C)C2=C(C(=O)c3ccccc32)C1c1ccc(C(F)(F)F)cc1
InChIKey: XQLCQTXQTAUFFL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.44, ALogP 4.28, HBA 3, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CCCCN(CCCc1c[nH]c2ccccc12)CCC1CCC(N(C)C)CC1
InChIKey: QFFUOKWOGRXHRN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 205.4 nM (pChEMBL 6.690000057220459)
Descriptors: MW 383.62, ALogP 5.71, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2c(Cl)cccc2Cl)cc1
InChIKey: BHKDGLGFTAHYTQ-NVMNQCDNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.26, ALogP 3.55, HBA 4, HBD 2, PSA 87.63, QED 0.62
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)C12CC3CC(CC(C3)C1)C2
InChIKey: BAQQXYRJOPVOQW-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.45, ALogP 3.42, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc2c1=O
InChIKey: LBGCTACPZANUBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.46, ALogP 4.94, HBA 5, HBD 0, PSA 57.53, QED 0.39
Compound (SMILES): C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: ZCGQZLKPUVGCBQ-HLMPTVQRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Induction of KRAS G12C degradation in human MIA PaCa-2 cells assessed as reduction in KRAS G12C protein level incubated for 24 hrs by immunoblotting analysis
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1132.8
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)c(Cl)c2)[C@H]1NC(C)=O
InChIKey: HDIRLZAJNHVWTI-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 26.49 nM (pChEMBL 7.579999923706055)
Descriptors: MW 491.05, ALogP 5.02, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: DFOFKLSGYBTRDH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 42530 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.5, ALogP 1.45, HBA 4, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): Cn1nc(NC(=O)Nc2ccccc2)c2ccnc(NC3CCCCC3)c21
InChIKey: XXOSYNDAOHAYJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 364.45, ALogP 4.36, HBA 5, HBD 3, PSA 83.87, QED 0.64
Compound (SMILES): N#Cc1c[nH]c2c(Br)cccc12
InChIKey: ZOUGHHCYTWBLDT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of [gamma-33P]-ATP from GST-fused recombinant human DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR as substrate incubated for 30 mins by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 221.06, ALogP 2.8, HBA 1, HBD 1, PSA 39.58, QED 0.73
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2ccncc2)CC3=O)[C@@H](O)C1
InChIKey: GVAPNIRMICAXNV-KOEKDOOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 370.4, ALogP 1.98, HBA 7, HBD 3, PSA 103.12, QED 0.74
Compound (SMILES): N#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIKey: WZPAVNDRAIXCEX-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 259.24, ALogP 0.86, HBA 3, HBD 2, PSA 89.51, QED 0.8
Compound (SMILES): COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCCC2)cc1
InChIKey: DUYFMLONWKDSAB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.55, ALogP 4.1, HBA 4, HBD 1, PSA 67.45, QED 0.66
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cccc2[nH]ccc12
InChIKey: INQBSWTWTZQUKW-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 strain (1564 to 1876 residues) expressed in Escherichia coli BL21(DE3) using FRET substrate measured after 3 hrs by enzymatic assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.43, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.53
Compound (SMILES): CCc1ccc(NC(=S)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: CIESQGPBNFLXMN-JZLHEVAFSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 8112 nM (pChEMBL 5.090000152587891)
Descriptors: MW 340.45, ALogP 0.41, HBA 5, HBD 5, PSA 93.98, QED 0.51
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCCCC4CCCCC4)nc31)[C@H](O)[C@@H]2O
InChIKey: VXZWWKSQYWINGU-VGGQNZTHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 594.71, ALogP 2.96, HBA 11, HBD 5, PSA 163.88, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(F)ccc3F)nc3ccccc23)n[nH]1
InChIKey: WRZKZMHISIDZRI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 366.38, ALogP 4.3, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: ANFJDKCNBVZRHS-MFKUBSTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.55, ALogP 3.76, HBA 9, HBD 4, PSA 147.28, QED 0.22
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C(=O)C2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: LOFCOPHVUTXSRB-HKALDPMFSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 0.966 nM (pChEMBL 9.020000457763672)
Descriptors: MW 577.49, ALogP 2.1, HBA 8, HBD 2, PSA 123.76, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/C=C(C#N)C#N)cc1
InChIKey: BFARWNGBCHXSTB-GGWOSOGESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Kd = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 249.32, ALogP 3.3, HBA 3, HBD 0, PSA 50.82, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(SCc3ccccc3Cl)ncc2C#N)cc1OC
InChIKey: HKIGCIGEJSFJCH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 397.89, ALogP 4.98, HBA 6, HBD 0, PSA 68.03, QED 0.43
Compound (SMILES): CCc1cc(=O)n2nc(NCCN3CCN(C(=O)OC(C)(C)C)CC3)sc2n1
InChIKey: YOVWHRGXKKLCOF-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 408.53, ALogP 1.68, HBA 9, HBD 1, PSA 92.07, QED 0.8
Compound (SMILES): NCc1ccc(CNC(=O)c2cnn(Cc3ccc(Cn4ccccc4=O)cc3)c2)cc1
InChIKey: SGUFBWXBYBJEPK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 427.51, ALogP 2.53, HBA 6, HBD 2, PSA 94.94, QED 0.45
Compound (SMILES): CC(C)c1cnc(N2CC[C@@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LUEQIDIGIGWGLR-ZCPGDWHISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 465.58, ALogP 4.18, HBA 8, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)Nc2ccc3[nH]ncc3c2)CC1
InChIKey: CAYRGLRKOHJTCU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.4, ALogP 2.62, HBA 4, HBD 2, PSA 77.15, QED 0.75
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COCc1ccccc1)C2(C)C
InChIKey: VUCMBRWTIGPIKH-ZAOLANORSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 622.69, ALogP 2.36, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)C3CN(C(=O)c4cc(O)c(O)c(O)c4)CCN3S(=O)(=O)c3ccc(N)cc3)C2)C1
InChIKey: ODUQXDUJJCLHRZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 645.74, ALogP 1.76, HBA 10, HBD 4, PSA 194.25, QED 0.28
Compound (SMILES): Cc1cc2ccc(Cn3c(C(=O)N(C)c4ccccc4)nn(C)c3=O)cc2nc1N
InChIKey: QYYRACSKBFXOOO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.46, ALogP 2.35, HBA 7, HBD 1, PSA 99.04, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(O)c(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: MQADZIUWWPWLFZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 401.47, ALogP 3.36, HBA 4, HBD 3, PSA 81.67, QED 0.63
Compound (SMILES): CC1(NCc2ccc(/C=C/C(=O)NO)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: UYHZBRZIVCBSMC-MDZDMXLPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 527.46, ALogP 4.7, HBA 7, HBD 4, PSA 116.4, QED 0.2
Compound (SMILES): COc1ccccc1CCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: QKSQQPDOYVQCNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 403.49, ALogP 3.25, HBA 7, HBD 4, PSA 113.77, QED 0.34
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: AYHACFSFXKCYBD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 428.23, ALogP 5.96, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: UEKJKZCGDQUUPW-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.34, ALogP 4.73, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): Cc1nc2c(s1)C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: MOXOVBHWUHUTBM-DOTGSZBPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 455.71, ALogP 7.18, HBA 3, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): CCCC(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: ZRQRSRLEWGEPTB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 15640 nM (pChEMBL 4.809999942779541)
Descriptors: MW 341.5, ALogP 2.82, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)N[C@@H](C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: AVOXDUVLUIEFFZ-MWNXZECDSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa PA14 LecB expressed in Escherichia coli BL21(DE3) incubated for 4 to 8 hrs by fluorescent polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 987.07, ALogP -1.06, HBA 15, HBD 9, PSA 315.34, QED 0.07
Compound (SMILES): CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(C)ccnc4Cl)nn(C)c3c2F)c1=O
InChIKey: CRNSMYXNZFUKRX-NSHDSACASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and Q6 as coenzyme by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.91, ALogP 4, HBA 10, HBD 2, PSA 112.02, QED 0.27
Compound (SMILES): NC(=O)CNC(=O)COc1ccc2cc(Oc3ccccn3)ccc2n1
InChIKey: OHMRDGIIUKRPOO-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.35, ALogP 1.4, HBA 6, HBD 2, PSA 116.43, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NLLBXUKDCMWZEI-XKQQUFFVSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 1892.7 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1306.47
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCCc1cc2c(cc1-3)OCO2.CS(=O)(=O)[O-]
InChIKey: JYUAIFZPLIHUST-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His/GST-tagged recombinant human p300 HAT domain (965 to 1810 residues) expressed in Sf9 insect cells using isotope labelled 3H-Ac-CoA as substrate incubated for 60 mins by microbeta counter based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 350.39, ALogP 3.49, HBA 4, HBD 0, PSA 40.8, QED 0.66
Compound (SMILES): CCCc1nc(-c2ccc(Cn3ccnc3-c3nccs3)cc2)c(S(=O)(=O)NC(=O)OC)s1
InChIKey: YQMKJECORNGYGU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 503.63, ALogP 4.18, HBA 10, HBD 1, PSA 116.07, QED 0.38
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN)c21
InChIKey: GHYYYXLQUGJICH-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 1.624 nM (pChEMBL 8.789999961853027)
Descriptors: MW 779.86, ALogP 3.13, HBA 15, HBD 5, PSA 260.14, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3c2=O)cc1
InChIKey: FYSJQZBWJLACDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 483.12, ALogP 2.64, HBA 6, HBD 2, PSA 132.09, QED 0.43
Compound (SMILES): CN1CCOCC1Cc1cc(=O)n2nc(Nc3c4c(cc5c3CCC5)CCC4)nc2[nH]1
InChIKey: PYXHJTHUQLVHJV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 420.52, ALogP 2.01, HBA 7, HBD 2, PSA 87.55, QED 0.67
Compound (SMILES): O=S(=O)(O)CCn1cc(COC[C@@H]2O[C@H](Cn3cc(CS(=O)(=O)O)nn3)[C@@H](O)[C@H]2O)nn1
InChIKey: GMEWUPJRWHKPAA-RQJABVFESA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 498.5, ALogP -3.15, HBA 14, HBD 4, PSA 229.08, QED 0.22
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2cnn(C)c2c1
InChIKey: PXZFYZKKSVRXFD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 7008 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.39, ALogP 2.15, HBA 7, HBD 1, PSA 82.45, QED 0.85
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ccc2c(C#Cc3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: TXMQAAGWVJFHTR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.49, ALogP 4.85, HBA 5, HBD 3, PSA 88.27, QED 0.3
Compound (SMILES): CCCCOc1ccc(CC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIKey: KLIAAVQEQQWAPV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 400.48, ALogP 5.85, HBA 4, HBD 1, PSA 64.36, QED 0.38
Compound (SMILES): Cc1cnc2c(c1)c(C(N)=O)c(N)n2-c1c(C)ccc(O)c1C
InChIKey: ULDZGHWDQNMQNE-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.36, ALogP 2.34, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NCc1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2C
InChIKey: QHEYBDYWUSNRBP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotinylated NAD+ as substrate by microplate reader method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 563.62, ALogP 4.21, HBA 6, HBD 3, PSA 150.45, QED 0.27
Compound (SMILES): COCOc1ccc(-c2ncc(C(=O)O)cn2)cc1C#N
InChIKey: OKKCWYRSPAQHRB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.26, ALogP 1.7, HBA 6, HBD 1, PSA 105.33, QED 0.83
Compound (SMILES): CC(C)CCn1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: AOURHVRWCIANBK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 291.33, ALogP 2.85, HBA 5, HBD 0, PSA 57.01, QED 0.74
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C(=O)Nc3ccc(F)cc3)CC2)s1
InChIKey: NOOCKHMHPHZHOU-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.46, ALogP 3.09, HBA 5, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): O=C1NCCc2c(-c3ccc(CN4CCN(CCO)CC4)cc3)[nH]c3cc(F)cc1c23
InChIKey: QTBPBWJIVQWNSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 422.5, ALogP 2.37, HBA 4, HBD 3, PSA 71.6, QED 0.59
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2noc3ccccc23)c1
InChIKey: HLKUBVHSXXFKOB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.28, ALogP 2.87, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): OCc1cn(-c2cccc(Cl)c2Cl)nn1
InChIKey: XECGMHCWQZHPNZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 244.08, ALogP 2.07, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: DVSVSACTSIIEOY-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.52, ALogP 2.15, HBA 8, HBD 3, PSA 151.79, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3nnc(Cc4c[nH]c5ccccc45)nc3-c3ccccc3)cc2)CC1
InChIKey: VQHUKQYOITYFHZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 488.6, ALogP 4.67, HBA 5, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): Cc1cc(N2C(=O)CCC2c2ccccc2)n2ncc(-c3ccccn3)c2n1
InChIKey: JWIMFPNQPCEUMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 369.43, ALogP 3.97, HBA 5, HBD 0, PSA 63.39, QED 0.55
Compound (SMILES): Cc1cc(-c2cnc(N3CCCC3)[nH]c2=O)ncc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: YWTXHHRPNVQPIM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.48, ALogP 3.33, HBA 8, HBD 1, PSA 101.82, QED 0.52
Compound (SMILES): CCC(c1ccc(O)c(OC)c1)c1ccc(OC)cc1O
InChIKey: LGYPFYLGAJMCPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 288.34, ALogP 3.66, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): Cc1c(C)c(C)c(Cn2c[n+](Cc3cc(=O)oc4cc(O)ccc34)c3ccccc32)c(C)c1C.[Cl-]
InChIKey: UWSNMDNLMSFBOG-UHFFFAOYSA-N
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Inhibition of human PON1 using paraoxon as a substrate by regression analysis
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 453.56, ALogP 5.38, HBA 4, HBD 1, PSA 59.25, QED 0.29
Compound (SMILES): CC(C)=CCn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIKey: CMLPDPONKNKCDC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.38, ALogP 2.81, HBA 5, HBD 2, PSA 103.57, QED 0.71
Compound (SMILES): NC(=O)c1ccc(N)[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: YLGJLTSNMKQDSU-OZMHHCNCSA-O
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85968
Assay: Inhibition of rat 6PGD assessed as inhibition constant by spectrophotometric method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 759.43, ALogP -3.32, HBA 19, HBD 10, PSA 390.81, QED 0.06
Compound (SMILES): Cc1cncc(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIKey: MWXOATJERWOEPV-LWHNIQRHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor transcriptional activity in human HEK293 cells measured after 24 hrs by Steady-Glo reagent based assay
Measurement: IC50 = 1641 nM (pChEMBL 5.789999961853027)
Descriptors: MW 468.65, ALogP 5.93, HBA 4, HBD 1, PSA 67.77, QED 0.57
Compound (SMILES): CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)O)c4)c3)s2)CC1
InChIKey: BJNWUKRWOQERPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 15 mins measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 462.62, ALogP 4.3, HBA 7, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): COc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(C)cc3)c3cc(C(C)C)ccc23)c1
InChIKey: OODFEAMHDLUOPR-UHFFFAOYSA-N
Target: 14-3-3 protein eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q04917
Assay: Binding affinity to 14-3-3 eta (unknown origin) assessed as dissociation constant by biolayer interferometry assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 456.59, ALogP 6.12, HBA 4, HBD 2, PSA 63.49, QED 0.32
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)[C@H]1NC(C)=O
InChIKey: ZNRUJIZMMVVPGC-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 351.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 495.58, ALogP 4.21, HBA 6, HBD 3, PSA 130.8, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(O)cc1CNc1cc(Br)cc2[nH]ncc12
InChIKey: KZTFIZQHUZSJAA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 363.17, ALogP 3.55, HBA 5, HBD 3, PSA 104.08, QED 0.49
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(CCl)coc2-1
InChIKey: SVUZMUTZBMXXAM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.76, ALogP 3.94, HBA 4, HBD 0, PSA 64.35, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c(Cl)c5)c4c3c2)cn1
InChIKey: XUCKDROCCGFJIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 487.95, ALogP 3.4, HBA 8, HBD 2, PSA 100.96, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc(=O)s[nH]2)c(-c2ccc([C@@H](C)N(CC3CC3)c3nc(C(=O)NS(=O)(=O)C4CC4)c(C4CC4)s3)cc2)c1
InChIKey: LHTOPMDSLVEIPQ-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at human ChemR23 expressed in CAL-1 assessed as increase in calcium mobilization
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 635.84, ALogP 6.01, HBA 9, HBD 2, PSA 125.12, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: AJRZERSZHCTXGH-UYICEXLRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated C57BL/6 mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 3 hrs with LPS and for 30 mins with compound prior to nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 448.45, ALogP 5.51, HBA 5, HBD 1, PSA 90.7, QED 0.28
Compound (SMILES): CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: JQNINBDKGLWYMU-NUJWFBGISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL1 (unknown origin)
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 613.22, ALogP 5.9, HBA 6, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCCO3)CC1
InChIKey: HOTZXRMCYPMGDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 407.56, ALogP 2.94, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ncc4ccccn34)CC2)cc1F
InChIKey: AVDBUQOCOAGNPB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 357.4, ALogP 3.79, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): C[C@@H]1O[C@H](CNC(=S)Nc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: HDYDPOAAZBDTSQ-INBRJWNWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 5315 nM (pChEMBL 5.269999980926514)
Descriptors: MW 357.39, ALogP -0.25, HBA 7, HBD 5, PSA 137.12, QED 0.28
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: TUFWCZFZSQLLMZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 460.58, ALogP 3.5, HBA 6, HBD 2, PSA 82.3, QED 0.42
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(N4CCOCC4)c(F)cc3[nH]1)n2Cc1ccccc1
InChIKey: MCAYBYDMBYIYAE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 503.54, ALogP 2.4, HBA 8, HBD 2, PSA 113.83, QED 0.37
Compound (SMILES): COc1cc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCOCC1
InChIKey: BDUXTDKSYCKXFK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf (unknown origin) in presence of ATP by hotspot kinase assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 664.6, ALogP 7.74, HBA 7, HBD 2, PSA 94.18, QED 0.18
Compound (SMILES): COC(=O)O[C@@H]1C(=O)/C=C\C[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@H]2O[C@@H]2C[C@@H]1O
InChIKey: KKZZPOBLLQUBMJ-BREUNEBNSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.41, ALogP 1.82, HBA 10, HBD 2, PSA 141.12, QED 0.52
Compound (SMILES): COc1ccc(Cc2onc(O)c2C(=O)Nc2cccc(-c3ccccc3)c2)cc1
InChIKey: SMWPRLORZMFEAU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.43, ALogP 4.9, HBA 5, HBD 2, PSA 84.59, QED 0.48
Compound (SMILES): CCCC/C=C(\C#N)C(=O)Nc1cccc(-c2nn(C(C)(C)C)c3nc[nH]c(=O)c23)c1
InChIKey: XABDAUOPIIYQAE-CXUHLZMHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 11580 nM (pChEMBL 4.940000057220459)
Descriptors: MW 418.5, ALogP 4.12, HBA 6, HBD 2, PSA 116.46, QED 0.35
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2CCCCN
InChIKey: VKEQTJPLMSOYKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.53, ALogP 3.12, HBA 3, HBD 3, PSA 53.32, QED 0.55