lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc(N4CCOCC4)c3)ncc1CC2
InChIKey: QJHXKNJJNFXVCB-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.46, ALogP 1.65, HBA 8, HBD 2, PSA 111.19, QED 0.68
Compound (SMILES): CN(C)CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: RCVZWNULMOFDKO-OBGWFSINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 18910 nM (pChEMBL 4.71999979019165)
Descriptors: MW 351.45, ALogP 4.07, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: JWMKUJAOIPXYIG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 464.39, ALogP 5.15, HBA 6, HBD 2, PSA 75.62, QED 0.6
Compound (SMILES): CC(C)Oc1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: JKGSLJPCZAATGB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 283.33, ALogP 3.94, HBA 5, HBD 2, PSA 73.31, QED 0.76
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)NCCCN1CCCCC1
InChIKey: IYYRFRHVGUOBGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.72, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1ccc(COc2ccc(C(N)=O)cc2)cc1
InChIKey: MHZHQGAWHTYTDU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 241.29, ALogP 2.67, HBA 2, HBD 1, PSA 52.32, QED 0.89
Compound (SMILES): NC(=O)c1cccc(-c2ccc(C(=O)c3cc(O)c(F)c(F)c3F)s2)c1
InChIKey: ZJDYVGBUWQMAAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.34, ALogP 3.87, HBA 4, HBD 2, PSA 80.39, QED 0.54
Compound (SMILES): CCCC[C@H](CO)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: PMOZUYSPUZBANY-TWJOJJKGSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 520.72, ALogP 4.28, HBA 8, HBD 3, PSA 89.68, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]c3F)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: KSVLYGYZCVITGZ-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.41, ALogP 4, HBA 6, HBD 1, PSA 81.51, QED 0.52
Compound (SMILES): CN(C)CCCOc1ccccc1/C=C1\COc2ccccc2C1=O
InChIKey: TWVFUTCTCAJHIY-SAPNQHFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 75080 nM (pChEMBL 4.119999885559082)
Descriptors: MW 337.42, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CCCCC(O)CCCCCCC(=O)O
InChIKey: PPHSOXADSWJILD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CN(C)CCCn1c(=O)c2cc([N+](=O)[O-])ccc2c2cnc3[nH]ccc3c21
InChIKey: ZLNWOKYEWUNXGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 1111.5 nM (pChEMBL 5.949999809265137)
Descriptors: MW 365.39, ALogP 2.89, HBA 6, HBD 1, PSA 97.06, QED 0.33
Compound (SMILES): COc1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: QGDZSZYNVSORDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.46, ALogP 4.88, HBA 6, HBD 1, PSA 81.51, QED 0.47
Compound (SMILES): CCNC(=S)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: MLTPCDWECFSPOI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 314.45, ALogP 3.36, HBA 2, HBD 2, PSA 33.29, QED 0.85
Compound (SMILES): O=C(Cn1cc(-c2ccc(F)cc2)nn1)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: KGAGNLIBMJPZBH-NYMASUJMSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 452.4, ALogP -1.99, HBA 10, HBD 6, PSA 187.26, QED 0.26
Compound (SMILES): Clc1ccc2c(-n3cc(CCCCN4CCN(c5c6c(nc7cc(Cl)ccc57)CCCC6)CC4)nn3)ccnc2c1
InChIKey: QHELTRGQBFFAAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.57, ALogP 6.69, HBA 7, HBD 0, PSA 62.97, QED 0.2
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: ZOWUAHKIWWZCPJ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.56, ALogP 2.03, HBA 9, HBD 1, PSA 119.31, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: WTKSIKHVRDECAW-WGOQTCKBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 963.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 465.54, ALogP 1.21, HBA 8, HBD 2, PSA 133.88, QED 0.41
Compound (SMILES): CC(F)(F)c1cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: RJZGABPOSOZJRY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.41, ALogP 5.8, HBA 7, HBD 2, PSA 88.51, QED 0.41
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)cc(N3CCOCC3)n2)cn1
InChIKey: QQILDBGCGOBMFF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): COc1ccc2c(c1)C(=NNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: JMXNDOXNACDXKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 374.38, ALogP 0.43, HBA 6, HBD 3, PSA 139.95, QED 0.67
Compound (SMILES): CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)COC2)CC1
InChIKey: UTPLVVVRULZSDS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.68, ALogP 4.33, HBA 5, HBD 2, PSA 46.77, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(C)C2=O)CC1
InChIKey: RFORDMJRDZVYAP-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 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 376.46, ALogP 0.51, HBA 6, HBD 2, PSA 85.35, QED 0.7
Compound (SMILES): O=c1cc(Sc2ccccc2C(F)(F)F)[nH]c(=O)n1O
InChIKey: BKBNLEXXXSBYJC-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.25, ALogP 1.94, HBA 5, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): CCOC(=O)CNC(=O)c1cnc(NCC(=O)OCC)n2nc(-c3ccco3)nc12
InChIKey: CBZSAPYLOYGFIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 416.39, ALogP 0.65, HBA 11, HBD 2, PSA 149.95, QED 0.48
Compound (SMILES): Oc1cc(Cc2ccc(Cl)cc2)nn1-c1cc(-c2nnn[nH]2)ccn1
InChIKey: KGEBIPZLKBPXBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.77, ALogP 2.4, HBA 7, HBD 2, PSA 105.4, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: SCPKXDBFYQKGSS-GEUSAECCSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at human VIPR1 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 217.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 3574.11
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(C4CCOCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: PEXUHARTKNIBDL-IGKWTDBASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 3291 nM (pChEMBL 5.480000019073486)
Descriptors: MW 462.64, ALogP 6.07, HBA 6, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@@H](C)C(C)(C)C3)n1
InChIKey: ZZIVQVAUEFGMNM-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.44, ALogP 4.77, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(C)C)c23)CC1
InChIKey: VKHJHMGXGFNKOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 471.61, ALogP 5.18, HBA 5, HBD 1, PSA 91.02, QED 0.55
Compound (SMILES): Cc1ccc(Nc2c(N)oc3cnccc23)cc1C
InChIKey: FUMCFYGIJGWPIX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 253.31, ALogP 3.77, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: LXYPQRJNQPYTQW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 (unknown origin) assessed as reduction of IL-1beta production
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 382.87, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): COc1ccc(Cn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: OCDGBDZHGDKNCY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.36, ALogP 3.81, HBA 6, HBD 1, PSA 81.51, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: PTQKRNULLCXNRU-LCWSOADTSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 480.52, ALogP 3.62, HBA 6, HBD 3, PSA 97.52, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: FJFPGDXPRWHTPR-HDQYJMDWSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*0101 mutant allele after 2 hrs by TMB + substrate-chromogen based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1681.96
Compound (SMILES): Cc1cn2cc(C(C)NC(=O)N(C)C3CCN(C)CC3)nc2s1
InChIKey: JAZWIMMYQXMBJC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as induction of intracellular calcium release after 15 mins by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.48, ALogP 2.5, HBA 5, HBD 1, PSA 52.88, QED 0.94
Compound (SMILES): Nc1oc2c[n+]([O-])ccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: SMTIEMFCYVELQU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.69, ALogP 3.18, HBA 4, HBD 2, PSA 78.13, QED 0.56
Compound (SMILES): COc1ccc(-n2c(SCc3cn(-c4ccc(Br)cc4)nn3)nc3ccccc3c2=O)cc1
InChIKey: ZMNXGVYYPJHENT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 520.41, ALogP 5.03, HBA 8, HBD 0, PSA 74.83, QED 0.23
Compound (SMILES): O=C(CCCCc1cn(-c2ccnc3cc(Cl)ccc23)nn1)NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GMWUGIBATGXQQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by DTNB reagent based assay
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 588.54, ALogP 6.49, HBA 7, HBD 2, PSA 97.62, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1noc2cc(COc3ccc(Cl)c(Cl)c3)c(C3CC3)cc12
InChIKey: OEMVKSRBXVEXQZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.31, ALogP 4.96, HBA 5, HBD 1, PSA 81.43, QED 0.6
Compound (SMILES): Fc1cccc(-c2c(F)cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: AGEPEUMGWKSZKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by TopCount scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.52, ALogP 6.01, HBA 2, HBD 1, PSA 22.27, QED 0.39
Compound (SMILES): N=C(NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N1CCC1
InChIKey: ZLQQOEHPGOZWAI-LJADHVKFSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.97, ALogP -2.69, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): COc1cccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)c1
InChIKey: GPJZGJWUWACZSA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 372.43, ALogP 3.62, HBA 7, HBD 0, PSA 82.29, QED 0.69
Compound (SMILES): Nc1oc2c(-c3ccc(F)c(F)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NEFBTUYDPBGQBC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 389.76, ALogP 5.89, HBA 4, HBD 2, PSA 64.08, QED 0.46
Compound (SMILES): C[C@@H](Nc1nc(NCCOc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: YVNVAIVKELSNHE-CQSZACIVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.46, ALogP 4.65, HBA 7, HBD 2, PSA 84.85, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: HJFLVMBTWIJCNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant His-tagged human Axl (473 to end residues) cytoplasmic domain expressed in insect system using poly (Glu-Ala-Tyr) peptide as substrate after 5 mins in presence of ADP by fluorescence analysis
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 459.41, ALogP 4.43, HBA 6, HBD 2, PSA 101.9, QED 0.4
Compound (SMILES): COc1ccc(-n2c(SCc3cc(-c4ccc(OC)c(OC)c4)no3)nc3ccccc3c2=O)cc1
InChIKey: NCLXDTQUTLFXHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 501.56, ALogP 5.36, HBA 9, HBD 0, PSA 88.61, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: MMAPFCIIBGUZQG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 557.57, ALogP 5.75, HBA 8, HBD 2, PSA 105.16, QED 0.45
Compound (SMILES): COc1ccc(COC(=O)[C@H]2[C@H](c3ccccc3)[C@H](C(=O)OCc3ccc(OC)cc3)[C@H]2c2ccccc2)cc1
InChIKey: IFCSOMNCXLSDSN-TVLXLKRTSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.62, ALogP 6.3, HBA 6, HBD 0, PSA 71.06, QED 0.22
Compound (SMILES): Clc1cccc(Cn2cnc(-c3cc(-c4nn[nH]n4)ccn3)c2)c1
InChIKey: FXMXMXDWUPEOHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 337.77, ALogP 2.83, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): CC(C)(Cc1ccccc1)NC(CO)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: IWFKBGORXVKRTD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 2.88, HBA 4, HBD 4, PSA 85.35, QED 0.55
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3nsc4ccccc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: BOOBARCNIUCOKI-BTYSMDAFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.58, ALogP 3.01, HBA 6, HBD 0, PSA 56.75, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N(C)C)cc2)cc1
InChIKey: XDNHZEZVJTXHGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.54, ALogP 3.03, HBA 4, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): CCN(CC)C(=N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AQGBMOUJAJQFQY-LTLCPEALSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 886.07, ALogP -1.27, HBA 10, HBD 11, PSA 303.06, QED 0.02
Compound (SMILES): CC(C)(N)C12CC3CC(CC(C3)C1)C2
InChIKey: NDDFDYJBIHXQIC-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes at pH 5.5 by two-electrode voltage clamp assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 193.33, ALogP 2.94, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2cc([N+](=O)[O-])ccc2o1
InChIKey: ONXNRNIGCHXJJM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.48, ALogP 3.73, HBA 6, HBD 1, PSA 105.69, QED 0.45
Compound (SMILES): CCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12
InChIKey: OFTZWQCGRVQWQR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.87, ALogP 5.43, HBA 4, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)ccc2Cl)CC1
InChIKey: AKAQZLFYNGRABJ-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: State-dependent inhibition of mouse NaV1.7 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 465.96, ALogP 4.29, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H]4C[C@H]3CO4)n2)cn1
InChIKey: MQZZAZDYXDOJJI-BJDJZHNGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.42, ALogP 1.41, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(CNCCN(CC)CC)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: FCDFAUPFHSOSFR-HRNNMHKYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.74, ALogP 5.61, HBA 7, HBD 3, PSA 78.24, QED 0.26
Compound (SMILES): COc1ccc2c(c1)C(Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2
InChIKey: WRFQWBOAPQOUKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 454.46, ALogP 4.88, HBA 6, HBD 1, PSA 81.51, QED 0.47
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccnc1
InChIKey: UEOQMGJAPSTUGH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 226.24, ALogP 2.55, HBA 5, HBD 2, PSA 76.97, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nccc(=O)n4c3)cnc2OC)cc1
InChIKey: HWMJJIJRAKNKJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MCF7 cells assessed as reduction in P70S6K phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 438.47, ALogP 2.57, HBA 8, HBD 1, PSA 111.89, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(Cc3cc(=O)n(O)c(=O)[nH]3)cc2)ccc1F
InChIKey: XXVHNUCNMAQHCS-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.33, ALogP 2.48, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(O)cc23)cc1
InChIKey: QNWACSHPUOALOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 2.92, HBA 6, HBD 1, PSA 63.93, QED 0.67
Compound (SMILES): COc1cc2c(N3CCN(C(=O)C(C)C)CC3)nc(N(C)C)nc2cc1OC1CCCC1
InChIKey: AAZREGUXNKTUBP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 441.58, ALogP 3.33, HBA 7, HBD 0, PSA 71.03, QED 0.68
Compound (SMILES): COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1csc(Cl)c1
InChIKey: AIMMHDGCSFCVJN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431, ALogP 6.71, HBA 5, HBD 0, PSA 36.28, QED 0.46
Compound (SMILES): c1ccc(C2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SQEMXGLXDFUNLK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at NET (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 437.59, ALogP 5.12, HBA 5, HBD 0, PSA 46.84, QED 0.38
Compound (SMILES): CC(=O)n1nc(N)c(-c2ccc(Cl)c(Cl)c2)c1C
InChIKey: LOIGNPQLITYXMM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.15, ALogP 3.41, HBA 4, HBD 1, PSA 60.91, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: JDJKUHVSQHHNHG-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 4052.5
Compound (SMILES): Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)ccc1O
InChIKey: IZLPCNQZQKWOPJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.33, ALogP 4.06, HBA 5, HBD 3, PSA 83.55, QED 0.28
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)oc2ccc(O)cc12
InChIKey: DZXAOGZCDKTGFV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.74, ALogP 4.64, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCCCN1CCOCC1
InChIKey: ZKKPMROIYVDVAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into cDNA incubated for 1 hr with DIG-dUTP, biotin-dUTP and dTTP followed by transferring onto streptavidin-coated plate and measured after 1 hr by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 557.68, ALogP 4.3, HBA 10, HBD 2, PSA 136.19, QED 0.26
Compound (SMILES): Cl.O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: QJVFPHVAWKFEDV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 383.54, ALogP 5.88, HBA 2, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): FC1(F)CCC(Nc2cc(NC3CCC(F)(F)CC3)nc(-c3cncc(C(F)(F)F)n3)n2)CC1
InChIKey: UGJNNXSKMGDBMZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.44, ALogP 5.93, HBA 6, HBD 2, PSA 75.62, QED 0.5
Compound (SMILES): N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(F)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: MLJSOTTYIVCEQO-VQTJNVASSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 = 2703 nM (pChEMBL 5.570000171661377)
Descriptors: MW 448.48, ALogP 3.3, HBA 6, HBD 3, PSA 123.56, QED 0.32
Compound (SMILES): COc1ncc(C2CC2)cc1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2
InChIKey: JVPIRQTTWZBUQB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 437.5, ALogP 3.66, HBA 6, HBD 1, PSA 92.2, QED 0.74
Compound (SMILES): C=C(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: WOHGWLFCDWKHFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 296.28, ALogP 2.65, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)cc1
InChIKey: SRCDNXUBIYWHLR-DYGHIYBASA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 550.57, ALogP -1.38, HBA 9, HBD 8, PSA 223.62, QED 0.13
Compound (SMILES): O=C(O)c1ccc(-n2cc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)nn2)cc1
InChIKey: CLSUIINOTIZKGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.5, ALogP 3.96, HBA 8, HBD 1, PSA 102.9, QED 0.31
Compound (SMILES): c1ccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)nc1
InChIKey: JLGLCCMJJSXVOH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 333.43, ALogP 3.44, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: XUNRIWDHRHUEJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 397.74, ALogP 4.22, HBA 5, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): Cc1cc(Nc2c(N)oc3cnccc23)ccc1F
InChIKey: OKKLUWVCQGWPNG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 257.27, ALogP 3.6, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): Cc1ccc(C)n1-c1c(C#N)cnn1-c1cccc(Cl)c1
InChIKey: FGJXYGZASVZJGU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.76, ALogP 3.8, HBA 4, HBD 0, PSA 46.54, QED 0.72
Compound (SMILES): CCCNS(=O)(=O)Nc1cc(C(C)C)c2sc(NC(=O)NC)c(C(N)=O)c2c1
InChIKey: OEYWYCKNHSHGIV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.55, ALogP 2.53, HBA 5, HBD 5, PSA 142.42, QED 0.44
Compound (SMILES): Cc1ccccc1CN1CCC(CCNC(=O)/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIKey: PTGRNZYASAEVPN-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.73, ALogP 6.73, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CC(c1ccccc1)c1cc(O)n(-c2cc(C(=O)O)ccn2)n1
InChIKey: LWJWOABVATUQOC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.32, ALogP 2.82, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: ZEPFXKJAHJPDLE-ZAZGGTFRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 825.96, ALogP 5.9, HBA 8, HBD 6, PSA 184.19, QED 0.07
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)c2ccc(C(=O)O)cc2)cc1
InChIKey: KSZQRSGJGOSVOD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.59, ALogP 6.83, HBA 2, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CCN2CCOCC2)cc1.Cl
InChIKey: VKDDHHGLIXOLKZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.31, ALogP 1.6, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC#N)c1=O
InChIKey: WWSYCTSPERXPHS-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.38, ALogP 0.05, HBA 7, HBD 1, PSA 113.96, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIKey: SALCJWUHVWIVSS-LQKURTRISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 962.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 521.6, ALogP 2.15, HBA 8, HBD 2, PSA 126.56, QED 0.36
Compound (SMILES): Oc1ccc(-c2n[nH]cc2-c2ccc(Cl)cc2)c(O)c1O
InChIKey: OTCNTHCKKGEUQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type PI3Kalpha (unknown origin) after 40 mins by kinase-Glo reagent based luminescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.72, ALogP 3.51, HBA 4, HBD 4, PSA 89.37, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: LKSFRQTUWHNAHW-QVJUSLJMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4064.54