lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(-c2ccc3[nH]c(C(=O)N4CCc5cc(OC)c(OC)cc5C4)cc3c2)c1
InChIKey: FEFDSMCHRBFALI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 472.54, ALogP 5.07, HBA 5, HBD 1, PSA 73.02, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@@H]3CCCN(C)C3)nn2C)c(Cl)c1
InChIKey: QLOHOGRMRUDDPM-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 362.86, ALogP 2.57, HBA 5, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: ZRALAQGIERBKDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 489.5, ALogP 3.72, HBA 6, HBD 3, PSA 99.49, QED 0.49
Compound (SMILES): CC1=NNC2Oc3ncn(N)c(=N)c3C(c3ccccc3Br)C12
InChIKey: JIUUXRCORNFWPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.23, ALogP 1.28, HBA 7, HBD 3, PSA 101.31, QED 0.65
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCCN3C(=O)c4ccccc4C3=O)cc2O1
InChIKey: VQJXGZTVAUBLMJ-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 2.45, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2cnc(NCCN3CCNCC3)cn2)c2ncccc2c1
InChIKey: MHHGUHPYKBFFQM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.48, ALogP 1.9, HBA 7, HBD 3, PSA 95.07, QED 0.59
Compound (SMILES): Clc1ccc2sc(CCCN3CCN(c4ccccn4)CC3)nc2c1
InChIKey: AZNYLBLMCWHLSK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 372.93, ALogP 4.1, HBA 5, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3ccc4[nH]c(C(=O)N5CCc6cc(OC)c(OC)cc6C5)cc4c3)cc2)c1
InChIKey: JCMFBRLJCGMWPZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 561.64, ALogP 6.31, HBA 5, HBD 2, PSA 92.89, QED 0.24
Compound (SMILES): CC[C@@H](NC(=O)c1nn(-c2ccccc2)nc1N)c1ccc(C(=O)NO)cc1
InChIKey: DNMNTICKJDQRTK-OAHLLOKOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.41, ALogP 1.85, HBA 7, HBD 4, PSA 135.16, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: LZJCFZVMUJFGJV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 207.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.2, ALogP 4, HBA 6, HBD 4, PSA 124.67, QED 0.2
Compound (SMILES): CC(C)Cc1nc2cc(O)c(O)c(O)c2c(=O)n1-c1ccccc1F
InChIKey: YIVKNKDXEMYPEQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.34, ALogP 2.84, HBA 6, HBD 3, PSA 95.58, QED 0.64
Compound (SMILES): COc1cccc(Cn2nc(CNCc3cc4ccccc4[nH]3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: PSICFSMUIHUILB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 618.14, ALogP 7.75, HBA 7, HBD 2, PSA 86.22, QED 0.16
Compound (SMILES): CCOc1ccc2c(=O)n(-c3ccc4nn5c(c4c3)CN(C)CC5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: VBMKTIPBTRVUAX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 534.52, ALogP 3.33, HBA 10, HBD 0, PSA 96.41, QED 0.33
Compound (SMILES): C=CCN(CCc1ccccc1OC)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: YYVCGNUNGSYWQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 5.51, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): O=C(NCC(O)CNCCC1CCCCC1)C1c2ccccc2-c2ccccc21
InChIKey: CVGMIWGWMUMSPB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.54, ALogP 3.84, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): N#Cc1cn[nH]c1
InChIKey: NUGZBVBZIDWZAD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 93.09, ALogP 0.28, HBA 2, HBD 1, PSA 52.47, QED 0.5
Compound (SMILES): CC(C)NCCN1C(=O)CSC1c1ccc(Cl)cc1Cl.Cl
InChIKey: QOTIWASVHCRBPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 333.28, ALogP 3.57, HBA 3, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c(F)c1
InChIKey: CKCSEYDQZUPAPK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 512.36, ALogP 7.54, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): O=C(Nc1cncnc1)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc23)c1
InChIKey: CIBNJPAPNFXEMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant N-terminal His-tagged PAK4 kinase domain (300 to 591 residues) expressed in Escherichia coli BL21(DE3) preincubated with enzyme for 15 mins followed by ATP addition and measured after 60 mins by Z'-Lyte assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 524.56, ALogP 4.7, HBA 7, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): C[N+](C)(C)CCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.[I-]
InChIKey: BHRWXLTWNNMPJM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.48, ALogP 2.35, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): CC(C)C1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: VFMSUHKKMMGCJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 507.48, ALogP 6.94, HBA 5, HBD 1, PSA 62.66, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc2nc(NCc3ccc(O)c(C(F)(F)F)c3)sc2c1
InChIKey: UUDVIKHRVVJUGZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 381.38, ALogP 4.59, HBA 5, HBD 3, PSA 74.25, QED 0.62
Compound (SMILES): O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1ncccc1C(F)(F)F)[C@@H]1CCCNC1
InChIKey: PVJUNURYXXENSZ-GOSISDBHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.47, ALogP 4.21, HBA 6, HBD 1, PSA 75.42, QED 0.49
Compound (SMILES): CCn1ccc2cccc(C(Cc3ccc(F)cc3)n3ccnc3)c21
InChIKey: LOTGCHUERAJUDA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 61.94 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.41, ALogP 4.83, HBA 3, HBD 0, PSA 22.75, QED 0.51
Compound (SMILES): C[C@@H]1CCC[C@H](c2ccc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIKey: LLVJEQBZZBFLDO-CRAIPNDOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 626.45, ALogP 6.74, HBA 9, HBD 1, PSA 120.73, QED 0.23
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: HPBOMWKBZHYYGE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki = 1777 nM (pChEMBL 5.75)
Descriptors: MW 399.5, ALogP 2.04, HBA 7, HBD 0, PSA 84.59, QED 0.76
Compound (SMILES): Cn1ncc2c(Nc3ccc(C#N)cc3)nc(NCC3(N)CCCC3)nc21
InChIKey: CZKMOBYMWBSSKZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.44, ALogP 2.66, HBA 8, HBD 3, PSA 117.47, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1ccnc(-n2ccnc2)n1
InChIKey: FXHQBJOUTIZUST-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 317.71, ALogP 2.71, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C(=O)c1cc[n+](Cc3ccc(F)cc3)cc1)CC2.[Br-]
InChIKey: DSKLHEFMNMPKDX-SNYZSRNZSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1ccc3c(c1)OCO3)C2
InChIKey: HGAUJROMPMBPCD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 601.12, ALogP 4.59, HBA 7, HBD 1, PSA 103.4, QED 0.3
Compound (SMILES): CNC(=O)[C@H](CNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)NC(=O)c1cnc2ccccc2c1
InChIKey: NOPWOPNQENKHSR-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 488.5, ALogP 0.29, HBA 7, HBD 4, PSA 155.05, QED 0.28
Compound (SMILES): Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIKey: QARLNMDDSQMINK-BVRKHOPBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-L1/PD-L1 interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 693.81, ALogP 6.81, HBA 10, HBD 3, PSA 151.64, QED 0.15
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc2ccccc2[nH]1
InChIKey: NTHZGYUPGDCONC-BOPFTXTBSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.36, ALogP 3.67, HBA 3, HBD 2, PSA 85.76, QED 0.71
Compound (SMILES): CC#CC(=O)NCCC1CCN(C2=C(Cl)C(=O)c3ncccc3C2=O)CC1
InChIKey: IPXXLQJVFJIFFC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 385.85, ALogP 2.15, HBA 5, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): CC(C)c1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: IBJJELHEQPSGNE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.52, ALogP 4.75, HBA 6, HBD 1, PSA 80.48, QED 0.48
Compound (SMILES): O=C(CCn1ncc2ccncc21)c1ccc2c(c1)OCCO2
InChIKey: AHBZOTXCSMHLGQ-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 309.32, ALogP 2.48, HBA 6, HBD 0, PSA 66.24, QED 0.69
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CC[C@@H]2C[C@@H]2C1
InChIKey: KQBQUCOSQPIYNQ-HUUCEWRRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced TNF level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.48, ALogP 1.89, HBA 8, HBD 1, PSA 97.42, QED 0.69
Compound (SMILES): O=C(Cc1cccc(Br)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: HMZXZUKOUUXTMT-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 468.28, ALogP 3.49, HBA 4, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): CC(C)CNC(=O)c1ccc(CN2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1
InChIKey: BRSJGSOZOUACNE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.65, ALogP 3.43, HBA 7, HBD 2, PSA 90.46, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)NCCCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
InChIKey: JUVLXNMEOQXWRD-CGZJSAOLSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 708.7, ALogP -4.46, HBA 19, HBD 9, PSA 312.09, QED 0.09
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(OC)c1
InChIKey: GGALBINQVPFOCK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.37, ALogP 4.63, HBA 4, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): O=C(c1ccc2cnc(NC3CCOCC3)cc2n1)N1CCC1
InChIKey: CHYZEVGIJBMQOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.37, ALogP 2.07, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): O=C(c1cccnc1)C1CCc2cc(F)ccc2C1=O
InChIKey: DRNCAHXFWCSAQA-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.27, ALogP 2.85, HBA 3, HBD 0, PSA 47.03, QED 0.62
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(Cc1ccc(/C=C/C(=O)NO)cc1)CC3
InChIKey: DZZGLYFZSNCVTP-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 2, PSA 74.94, QED 0.4
Compound (SMILES): O=C(NCc1cn2cc(CNC[C@H]3CCCO3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: JPLACHSPJSICQI-GOSISDBHSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 432.48, ALogP 1.54, HBA 8, HBD 2, PSA 102.03, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)n2)cc1
InChIKey: LYONFPDOAKGUJT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.45, ALogP 3.03, HBA 6, HBD 3, PSA 114.93, QED 0.42
Compound (SMILES): CNc1cc(Nc2cccn(-c3cnc(C(C)(C)O)cn3)c2=O)nc2c(C(=O)NC3CCC3)cnn12
InChIKey: GCOLBEKPJKJXFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2 (unknown origin)
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.54, ALogP 1.97, HBA 11, HBD 4, PSA 151.36, QED 0.31
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC[C@@H](O)CO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC[C@@H](O)CO)cc3Cl)ncnc12
InChIKey: BOHITRLPZRFUBM-GYOJGHLZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 23.78 nM (pChEMBL 7.619999885559082)
Descriptors: MW 955.9, ALogP 8.07, HBA 14, HBD 6, PSA 215.26, QED 0.04
Compound (SMILES): COc1ccc(/N=N/c2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: VFAMDOICOLGFJT-WCWDXBQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.39, ALogP 4.95, HBA 5, HBD 2, PSA 89.07, QED 0.51
Compound (SMILES): CN1CCN(CCCNC(=O)c2cnc(Nc3ccc4c(c3)C(C)(C)NC4=O)nc2N[C@H](CO)c2ccccc2)CC1
InChIKey: RAUWBZBPTPSUJT-AREMUKBSSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 572.71, ALogP 2.71, HBA 9, HBD 5, PSA 134.75, QED 0.22
Compound (SMILES): O=C(O)c1nccn1CCc1ccc(-c2ccncc2)cc1
InChIKey: ODAQAAFTKILOCB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 54590 nM (pChEMBL 4.260000228881836)
Descriptors: MW 293.33, ALogP 2.89, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Cc1ncc(Cc2coc(CCNC(=O)c3ccc(Cl)cc3)c2)c(N)n1
InChIKey: FUOPNNGHDOLXJO-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate addition in presence of thiamine pyrophosphate by microplate reader analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 370.84, ALogP 3.18, HBA 5, HBD 2, PSA 94.04, QED 0.69
Compound (SMILES): CC#CC(=O)NC1CN(C2=C(Cl)C(=O)c3cccnc3C2=O)C1
InChIKey: GPMPDGCIIQGNGE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 329.74, ALogP 0.73, HBA 5, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C)n3C)n(C/C=C/Cn3c(NC(=O)c4cnc(C)n4C)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIKey: QJWTUKRYSYVNJP-VOTSOKGWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 752.79, ALogP 2.2, HBA 15, HBD 5, PSA 254.35, QED 0.08
Compound (SMILES): CO[C@@]1(c2cccc(-c3cn(C)c4cnc(NC(N)=O)cc34)n2)CCOC1
InChIKey: LBFKCADAEOIHNK-IBGZPJMESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal His-tagged TYK2 JH2 domain (577 to 870 residues) expressed in Sf9 cells using N-(2-(2-(2-((3-(5-acetamido-3-(3-(N,N-dimethylsulfamoyl)phenyl)-1H-pyrrolo[2,3-c]pyridin-1-yl)propyl)amino)-2-oxoethoxy)ethoxy)ethyl)-2',7'-difluoro-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide trifluoroacetate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.41, ALogP 2.39, HBA 6, HBD 2, PSA 104.29, QED 0.74
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIKey: BBHRUQJZOOAGSV-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 632.47, ALogP 6.46, HBA 7, HBD 2, PSA 122.68, QED 0.21
Compound (SMILES): O=C1NC(NCCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LDYVHYUGOBDUMZ-DHDCSXOGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 2.35, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CN(CC1CCOC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: DIYAUQPRYJXPAG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 339.4, ALogP 1.98, HBA 6, HBD 2, PSA 87.16, QED 0.74
Compound (SMILES): CCN(c1cc(-c2cccc(NC(=O)c3cc(C(C)C)c(O)cc3O)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NPWOIUDGTUZKAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 666.82, ALogP 6.69, HBA 7, HBD 5, PSA 143.99, QED 0.13
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CN4CC(C(=O)O)C4)cc3)o2)cccc1-c1ccccc1
InChIKey: FLMDAQSKORGYBZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.61, ALogP 5.43, HBA 7, HBD 1, PSA 88.69, QED 0.29
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(Cl)c1Cl.Cl
InChIKey: OLKGBMZFEPZGJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 333.28, ALogP 3.52, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCC1CCCCC1)Nc1nccs1
InChIKey: QROLBQOBNAFCLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.56, ALogP 3.34, HBA 9, HBD 1, PSA 102.66, QED 0.45
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)C[C@H]3CCC35CNC5)CCN42)c1C(F)(F)F
InChIKey: ZJHGBSGWHKCLQL-HKBOAZHASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 701.19, ALogP 4.53, HBA 10, HBD 2, PSA 121.97, QED 0.38
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)COCC5)nc3c2)cnc2c1NCCO2
InChIKey: NHQWPZUWNQOLMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 425.49, ALogP 4.62, HBA 7, HBD 2, PSA 81.19, QED 0.5
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: GODHBSJSHXUGIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 650.49, ALogP 8.27, HBA 7, HBD 2, PSA 97.84, QED 0.17
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccccc1F
InChIKey: FXSTZVWFYCOOCQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 550.6, ALogP 2.7, HBA 9, HBD 4, PSA 158.19, QED 0.2
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2ccnc2-c2ccc(F)cc2)n1
InChIKey: TXTRAVYHSODRGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 556.69, ALogP 4.75, HBA 9, HBD 1, PSA 74.58, QED 0.35
Compound (SMILES): C=CS(=O)(=O)Nc1cc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccc1N(C)C
InChIKey: MIQIINHFXMKKOZ-AVRWGWEMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 583.69, ALogP 5.46, HBA 9, HBD 3, PSA 128.79, QED 0.27
Compound (SMILES): NC(=O)c1nc(CCCC(=O)O)nc2c1[nH]c(=O)n2-c1ccccc1
InChIKey: LUHMBLRXQFECAT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.33, ALogP 0.61, HBA 6, HBD 3, PSA 143.96, QED 0.6
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5cccc(C)c5)cc34)C2)cc1
InChIKey: MOFLQXAGMRXGFI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 472.62, ALogP 4.38, HBA 7, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cccc5c4CNC(C)(C)C5)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIKey: NSRJIMDOMOKFHN-SSMVQBILSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 819.35, ALogP 7.74, HBA 9, HBD 2, PSA 112.74, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1)NO
InChIKey: PRWNDWJOZUOTNQ-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.37, ALogP 2.93, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): CCOC(=O)c1nc(Nc2ccccc2C)c2c(C)noc2n1
InChIKey: KJGWEKUTDKYGLZ-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 312.33, ALogP 3.15, HBA 7, HBD 1, PSA 90.14, QED 0.74
Compound (SMILES): C#CCn1cccc1CC1c2ccccc2N(c2c(Cl)cccc2Cl)C1O
InChIKey: MAUCCXFQOVQICG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.31, ALogP 5.22, HBA 3, HBD 1, PSA 28.4, QED 0.61
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1C(=O)c2ccc(C(=O)NCCO)cc2C1=O
InChIKey: MQXYYDQIDNNWOD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 469.45, ALogP 2.52, HBA 7, HBD 2, PSA 128.96, QED 0.55
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: SLSRJBMKFQMNIZ-VZCXRCSSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 530.44, ALogP 4.63, HBA 6, HBD 3, PSA 102.9, QED 0.49
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)O
InChIKey: USYASDQVUTWEQM-ITZJNCSMSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.4, ALogP 0.63, HBA 8, HBD 3, PSA 112.91, QED 0.54
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(c2ccc(Cl)s2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: GTUUVVDLKBPWFG-WXFXOIAWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 698.28, ALogP 7.84, HBA 8, HBD 1, PSA 111.6, QED 0.17
Compound (SMILES): N[C@H](CNC(=O)c1nc(Nc2n[nH]c3ccccc23)c2cc(Cl)ccc2n1)c1ccccc1
InChIKey: LNKRUOPLFUQVNN-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by ADP-Glo plus luminescence kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.93, ALogP 4.33, HBA 6, HBD 4, PSA 121.61, QED 0.3
Compound (SMILES): CCN(CCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: GSJTXWCZUKQGBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.51, ALogP 5.04, HBA 4, HBD 1, PSA 41.93, QED 0.53
Compound (SMILES): O=C(NCCCCCCc1ccccc1)Oc1cccc(-c2nn[nH]n2)c1
InChIKey: AOUBDOMPIMAGAJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 365.44, ALogP 3.76, HBA 5, HBD 2, PSA 92.79, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc(CNC(=O)N2CC[N+](CCCc3ccccc3)(Cc3ccc(Cl)c(Cl)c3)CC2)o1.[I-]
InChIKey: CCBPJHAOOFWWAT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of Leishmania infantum Trypanothione reductase expressed in Escherichia coli BL21 (DE3) using trypanothione as substrate preincubated for 3 mins followed NADPH addition by spectrophotometric analysis
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 652.62, ALogP 6.87, HBA 3, HBD 2, PSA 74.58, QED 0.16
Compound (SMILES): Cc1c(COc2ccc(CN3CCNCC3)c(OCc3cn(-c4cccc(C#N)c4)nn3)c2)cccc1-c1ccccc1
InChIKey: FSHHJFRLRTWZEG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 570.7, ALogP 5.68, HBA 8, HBD 1, PSA 88.23, QED 0.23
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N(C)C
InChIKey: HZFZXDVTLANIJS-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 484.59, ALogP 2.73, HBA 10, HBD 2, PSA 135, QED 0.47
Compound (SMILES): CC(=O)N1CCc2cc(C)ccc21
InChIKey: CKMSIXQLIGCKDR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 175.23, ALogP 1.9, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(CN3CCSCC3)o2)C1
InChIKey: HDFOYDQPLOOCKP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 585.67, ALogP 3.71, HBA 9, HBD 1, PSA 113.15, QED 0.32
Compound (SMILES): CC(=O)N(CC#Cc1ccc(O)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GBEBXTBCWYVLLB-SKBHOOIQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 497.94, ALogP 1.07, HBA 8, HBD 4, PSA 154.8, QED 0.3
Compound (SMILES): O=C(NCc1cn2cc(CNC(C3CC3)C3CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: KOMVPHHCYQXXJQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 442.52, ALogP 2.55, HBA 7, HBD 2, PSA 92.8, QED 0.44
Compound (SMILES): NC(=O)/C=C/c1ccc(O)c(/C=C/c2cc(O)cc(O)c2)c1
InChIKey: UZRFPXCQPZCAQV-OJROMBEVSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 55700 nM (pChEMBL 4.25)
Descriptors: MW 297.31, ALogP 2.47, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): COc1cnc2cccc(N3CCOc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIKey: FKSTZJVXESJFRS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 548.53, ALogP 4.95, HBA 8, HBD 0, PSA 87.3, QED 0.31
Compound (SMILES): Cc1ccccc1COc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1
InChIKey: YWWXFTRVVNQMNQ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.39, ALogP 5.69, HBA 3, HBD 1, PSA 59.67, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: XKZPOOWZQHZRSR-GZLRDZNMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1045.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC2(CC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: VDPJORBKOLOGMZ-JENIJYKNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using SEQ peptide as substrate pre-incubated for 30 min followed by substrate addition measured after 4 hrs by FRET assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 542.62, ALogP 2.3, HBA 6, HBD 3, PSA 133.91, QED 0.36
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)cc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: BZADKKDCXUYQOG-OHAKLNMTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human PANC-1 cells assessed as reduction in phosphorylation of ERK 1/2 level incubated for 3 hrs
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 603.69, ALogP 5.89, HBA 7, HBD 2, PSA 73.75, QED 0.28
Compound (SMILES): O=S(=O)(Oc1ccc(F)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(-n2ccnc2)cc1
InChIKey: ZVCSSZUDNSXXPP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.54, ALogP 4.58, HBA 7, HBD 1, PSA 90.65, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)c1
InChIKey: FYCNMNIHMDLVOM-BQFCYCMXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 625.8 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.59, ALogP 0.26, HBA 8, HBD 4, PSA 161.1, QED 0.3