lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3cnoc23)cc1
InChIKey: GYTOKPVVWKLSKG-NHCUHLMSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.53, ALogP 5.45, HBA 7, HBD 0, PSA 90.58, QED 0.28
Compound (SMILES): Nc1ccccc1C#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12
InChIKey: MKGXJQUTIRHHAX-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 154.77 nM (pChEMBL 6.809999942779541)
Descriptors: MW 422.49, ALogP 3.81, HBA 5, HBD 2, PSA 76.4, QED 0.36
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCC(C)(C)CC1.Cl.Cl
InChIKey: YZRACZRVUWJAAI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 304.48, ALogP 3.69, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(-c4ccccc4OC)c3n1)CN(C)CC2
InChIKey: BIOBMCDQHUQREJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 458.52, ALogP 3.11, HBA 9, HBD 2, PSA 107.53, QED 0.47
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-c4cnn[nH]4)c3)nc12
InChIKey: USLSSEOXUBOLBE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.38, ALogP 2.7, HBA 8, HBD 3, PSA 119.61, QED 0.5
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NC(C)c3ccccc3)cc1C2=O
InChIKey: PICICMBCFVQBKO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 357.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 366.4, ALogP 3.31, HBA 6, HBD 1, PSA 89.27, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncn3)C1)C2
InChIKey: DBXYUIKGOCZRKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 323.4, ALogP 1.86, HBA 5, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): OCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21
InChIKey: ZUBJROMQSSOPHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 354.41, ALogP 4.69, HBA 3, HBD 3, PSA 69.63, QED 0.43
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCn2cc(CCCN3C(=O)/C(=C4/C(=O)Nc5ccccc54)c4ccccc43)nn2)C(C)(C)C)cc1
InChIKey: NPPCREYZGGXASK-UNCLPWNHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Binding affinity to recombinant ATM (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 898.1, ALogP 5.92, HBA 11, HBD 4, PSA 191.75, QED 0.07
Compound (SMILES): CC(NC(=O)c1cccc(S(=O)(=O)F)c1)c1cccc(S(N)(=O)=O)c1
InChIKey: JSJYOXFYRLUIRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 386.43, ALogP 1.48, HBA 5, HBD 2, PSA 123.4, QED 0.75
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2cncnc2)cc1
InChIKey: RBBOUTDNRNUAFS-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 312.37, ALogP 1.21, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): O=C(CCCCN1C(=O)C/C(=C\c2ccccc2)C1=O)NO
InChIKey: LFIVRUCYCAABRJ-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 136.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 302.33, ALogP 1.5, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ncc[nH]1
InChIKey: MUCWDOVZTACPHN-PTNGSMBKSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.35, ALogP 3.15, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): COCCNC(=O)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: CNNFNBBAXNAJDK-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.44, ALogP 4.81, HBA 4, HBD 2, PSA 63.25, QED 0.5
Compound (SMILES): O=C(c1ccc[nH]1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: JRFNPGIQGYENOZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 373.5, ALogP 4.37, HBA 2, HBD 1, PSA 39.34, QED 0.7
Compound (SMILES): CCN1CCc2c(sc3ncn([C@H](C)c4ccccc4)c(=O)c23)C1
InChIKey: ANRATTLUNRXSIO-CYBMUJFWSA-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 HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 339.46, ALogP 3.45, HBA 5, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: YPWKQNFRQSPXPS-UXBLZVDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 267.28, ALogP 2.5, HBA 4, HBD 3, PSA 83.55, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: FHFDQEPXKZVEOI-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.94, ALogP 3.27, HBA 7, HBD 2, PSA 89.64, QED 0.41
Compound (SMILES): O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)OCC1c4ccccc4-c4ccccc41)[C@@H]23)NCCCc1nc2ccc(F)cc2[nH]1
InChIKey: HQFZBTSVQNCWLG-NGVHDELDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) incubated for 70 mins by HT universal chemiluminescent assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 663.84, ALogP 7.05, HBA 5, HBD 2, PSA 90.56, QED 0.18
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)nc3)nc3ccncc32)cc1
InChIKey: VULDFSPQSCDKNO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 52110 nM (pChEMBL 4.28000020980835)
Descriptors: MW 465.55, ALogP 4.07, HBA 7, HBD 1, PSA 81.93, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZTBOTZCDGKNGGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.56, ALogP 5.12, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): COc1cccc(C)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: XOLDTYAXXZNPTF-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 509.57, ALogP 6.63, HBA 3, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: XDPAFCSDBLVYDY-JTQLQIEISA-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 HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 329.4, ALogP 2.85, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cccs2)CC1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: RRZORIGGJYGUEB-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 536.06, ALogP 3.75, HBA 6, HBD 2, PSA 105.54, QED 0.23
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: WYYSTSGXDYOQOQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 540.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 594.54, ALogP 7.93, HBA 6, HBD 1, PSA 80.73, QED 0.22
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIKey: LIUCLKNTUXMZEI-RZUBCFFCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.61, ALogP 3.43, HBA 7, HBD 2, PSA 108.56, QED 0.53
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(Cl)cc(Cl)c3)n2)nn1C
InChIKey: MUMNHNQPRMZHGJ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.37, ALogP 3.75, HBA 7, HBD 2, PSA 87.97, QED 0.56
Compound (SMILES): CN(C)c1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)n1
InChIKey: QSIBKFFRKAYRSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.59, ALogP 3.14, HBA 11, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: SHHVETMAFITUKX-VOQSQWAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1028.31
Compound (SMILES): COc1cc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)cc(OC)c1
InChIKey: MMCBOQZHLAUWCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 6.74 nM (pChEMBL 8.170000076293945)
Descriptors: MW 503.59, ALogP 3.69, HBA 11, HBD 2, PSA 110.45, QED 0.38
Compound (SMILES): NC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIKey: GPJDCMUGGJXCFU-GJGATLCTSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 409.82, ALogP 0.28, HBA 7, HBD 5, PSA 142.47, QED 0.48
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3ccc(F)c(-n4cnnc4)c3)nc12
InChIKey: BYSZHWYAYKBDNI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.37, ALogP 2.64, HBA 9, HBD 2, PSA 108.75, QED 0.55
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cccc(F)c3)cc2/C1=C/c1cnc[nH]1
InChIKey: ZGVARROKLUDHJB-PXNMLYILSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.34, ALogP 3.29, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(Br)cc1
InChIKey: JCDIEJNWCNNWMP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.26, ALogP 0.54, HBA 7, HBD 5, PSA 154.24, QED 0.36
Compound (SMILES): CC(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NNOFPIZGQIFDSZ-OJJQZRKESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 695.85, ALogP 0.77, HBA 11, HBD 7, PSA 238.97, QED 0.06
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4c(C)cccc4NC(=O)C=C)nc32)c1
InChIKey: CMOLZUKSMQFAMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 619.68, ALogP 5.94, HBA 8, HBD 3, PSA 138.02, QED 0.18
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)c(Cl)c3)nc3ccccc3c2[nH]1
InChIKey: WVOUKCAMSHVHKN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 518.83, ALogP 7.8, HBA 3, HBD 2, PSA 53.6, QED 0.25
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccon1
InChIKey: SXSMPMHBYILKFV-VSKRKVRLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 462.51, ALogP 1.06, HBA 6, HBD 3, PSA 138.76, QED 0.46
Compound (SMILES): COc1cccc(Cn2c(N)cc(=O)[nH]c2=O)c1
InChIKey: SGKXVMBCGVGPAJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Antagonist activity at human MT1 receptor by BRET assay
Measurement: EC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 247.25, ALogP 0.18, HBA 5, HBD 2, PSA 90.11, QED 0.81
Compound (SMILES): Cc1[nH]cnc1C1=CCOc2c(Cl)cccc21
InChIKey: OHOSGNJOVCHAFX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 246.7, ALogP 3.2, HBA 2, HBD 1, PSA 37.91, QED 0.84
Compound (SMILES): COCc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIKey: MFOZQLKLTIHBFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 648.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.53, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): N=C(N)NC1CCC2(CC1)C1CC3CC(C1)CC2C3.O=C(O)C(F)(F)F
InChIKey: XCJWCWWWJIRJPF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of influenza A virus A/Udorn/72 matrix protein 2 V27A mutant expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 261.41, ALogP 2.85, HBA 1, HBD 3, PSA 61.9, QED 0.5
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccc(Br)cc1F
InChIKey: PDWVILRJXAWLFC-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 539.41, ALogP 4.78, HBA 5, HBD 1, PSA 85.67, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(/C=C4\SC(=O)NC4=O)cc3)s2)cc1
InChIKey: WFQHZFWHTKBJCQ-YBEGLDIGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 532.65, ALogP 3.81, HBA 10, HBD 2, PSA 135.19, QED 0.26
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cccc4c3OCO4)cc2/C1=C/c1cnc[nH]1
InChIKey: QSZKJDABWGEZPC-CHHVJCJISA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.36, ALogP 2.88, HBA 5, HBD 3, PSA 105.34, QED 0.61
Compound (SMILES): N[C@H]1CCN(C(=O)c2ccc(-c3ccc4ncnc(N5CCc6ccccc65)c4n3)cc2)C1
InChIKey: JTIWPTIGAVIWDG-FQEVSTJZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 436.52, ALogP 3.56, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): Cc1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1-c1noc(C(C)c2cccc3ccccc23)n1
InChIKey: PRJUALHEADCKFW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 497.62, ALogP 6.37, HBA 6, HBD 1, PSA 85.09, QED 0.28
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cccc(C(=O)NC2(C(=O)O[C@H]3CN4CCC3CC4)CCc3ccccc32)c1
InChIKey: IXNDFLPDFHPTEY-ZKHKIMDNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 707.83, ALogP 3.28, HBA 9, HBD 6, PSA 173.09, QED 0.09
Compound (SMILES): Nc1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n[nH]1
InChIKey: VORZJDMLVXLYIT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of human recombinant LTA4H aminopeptidase activity assessed as alanine-p-nitroanilide (Ala-pNA) hydrolysis by LCMS analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 285.73, ALogP 4.1, HBA 3, HBD 2, PSA 63.93, QED 0.76
Compound (SMILES): CCOc1cc2nc(C[C@@H]3CCOC3)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: OJFHALJCAIWBCB-ZDUSSCGKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.43, ALogP 3.9, HBA 6, HBD 1, PSA 77.75, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: VXJCSKLQQAIQTA-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 312.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 547.62, ALogP 0.83, HBA 7, HBD 5, PSA 188, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCN(C[C@H](O)c2ccc4c(c2)COC4=O)C3)cc1F
InChIKey: YWUBZMLLUVVVIZ-VWLOTQADSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.46, ALogP 4.13, HBA 5, HBD 1, PSA 73.56, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(OC6CC6)cc5)c4c3)cc2)CC1
InChIKey: SVQZHFQZLMASAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 207.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.54, ALogP 4.58, HBA 5, HBD 1, PSA 57.28, QED 0.51
Compound (SMILES): CC(=O)N1CCC[C@H](Cn2cc(Cl)nc2-c2cc(C)c(=O)n(C)c2)C1
InChIKey: IOADUTBZVCGNJV-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.86, ALogP 2.47, HBA 5, HBD 0, PSA 60.13, QED 0.84
Compound (SMILES): Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)cn1
InChIKey: WQFDXZLSKJTEHY-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 517.63, ALogP 2.23, HBA 6, HBD 3, PSA 130.55, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1cnn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: PTDHIMCHWIFQJG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.53, ALogP 4.38, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): CCn1cccc(NC(=O)c2cn3cc(C45COC(C)(C4)C5)nc3nc2OC(C)C)c1=O
InChIKey: VBJFAKJLGLVESB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 437.5, ALogP 2.77, HBA 8, HBD 1, PSA 99.75, QED 0.64
Compound (SMILES): CN(C)C(=O)Oc1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(Cl)c34)CC2)c1
InChIKey: XMYAQAZJEMHUOS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.89, ALogP 3.99, HBA 5, HBD 2, PSA 103.45, QED 0.64
Compound (SMILES): N#Cc1cnn2c(NCC3CCOC3)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: VFQKPXJRMPPPBH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.43, ALogP 2.37, HBA 10, HBD 2, PSA 117.98, QED 0.51
Compound (SMILES): Cc1ccc(NCc2ccc(C(=O)O)s2)cc1-c1noc(C(C)c2cccc3ccccc23)n1
InChIKey: UHIBEAMBFURPAM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 469.57, ALogP 6.72, HBA 6, HBD 2, PSA 88.25, QED 0.27
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(NC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIKey: UDNHUXIKUJNFIO-KDZJVGDTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 614.18, ALogP 5.41, HBA 8, HBD 1, PSA 105.37, QED 0.29
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccns3)cc2C1=Cc1cnc[nH]1
InChIKey: JJTXIAXSAFHFPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 337.36, ALogP 2.61, HBA 5, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1C
InChIKey: XGNPPKDBPWRTFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 561.95 nM (pChEMBL 6.25)
Descriptors: MW 413.53, ALogP 4.36, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2CCOc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1
InChIKey: KUFVLJKMROYTMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) preincubated with compound for 30 mins followed by ATP addition and measured after 120 mins by HTRF analysis
Measurement: IC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 455.52, ALogP 4.02, HBA 8, HBD 0, PSA 90.96, QED 0.45
Compound (SMILES): CN1CCN(Cc2ccc(Oc3ccc(-c4ccn[nH]4)cn3)cn2)CC1
InChIKey: FRJBRYNWJDFZCA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.43, ALogP 2.41, HBA 6, HBD 1, PSA 70.17, QED 0.76
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCO)cc3)nc3ccccc3c2[nH]1
InChIKey: RXWOLDRSCXFQLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 524.75, ALogP 9, HBA 4, HBD 3, PSA 73.83, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: WCXGNRYWESANQV-KBFVSZBXSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 565.48
Compound (SMILES): CCOP(=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1
InChIKey: VFLQQXWSIKNIQK-AWEZNQCLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates.
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 450.27, ALogP 3.28, HBA 4, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCCCO)cc1
InChIKey: AJCFCRIWPYZZAJ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 310.4, ALogP 3.41, HBA 4, HBD 1, PSA 47.28, QED 0.68
Compound (SMILES): O=C(CCN1C(=O)Cc2cc(F)ccc2C1=O)Nc1ccccc1Br
InChIKey: VAGRKWNZVMXJPW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (unknown origin) incubated for 20 mins followed by substrate addition by fluorescence based high-throughput assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.22, ALogP 3.14, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccsc2-c2nc(-c3ccccc3)no2)cc1
InChIKey: ZMPBHKZESPSEFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 397.48, ALogP 4.57, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: WULOXBBTPNYZOU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 501.43, ALogP 5.57, HBA 4, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccccc3)C1)C2
InChIKey: ZMYAYLNHKRKKNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 321.42, ALogP 3.07, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): Cc1nccn1-c1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: GQPBEDNLLJWNDR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 370.42, ALogP 3.41, HBA 8, HBD 2, PSA 95.86, QED 0.56
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)NCc4cccnc4)cc3)cc2)n1
InChIKey: AUGXAZZRCUJNCP-KDYSTLNUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 135.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 551.65, ALogP 6.01, HBA 7, HBD 3, PSA 121.37, QED 0.23
Compound (SMILES): O=S1(=O)Oc2cc(O)c(O)c(O)c2-c2cc(O)c(O)cc21
InChIKey: QYGBNBFTIGFOMT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of full length N-terminal His-tagged human PKL (2 to 543 residues) expressed in Escherichia coli by kinase Glo luminescence based plate reader assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 312.25, ALogP 0.96, HBA 8, HBD 5, PSA 144.52, QED 0.36
Compound (SMILES): Nc1cc(F)ccc1NC(=O)CCCCN1C(=O)C/C(=C\c2ccccc2)C1=O
InChIKey: RFAQCOWVLBCWRX-FOWTUZBSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 173.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 395.43, ALogP 3.36, HBA 4, HBD 2, PSA 92.5, QED 0.33
Compound (SMILES): CC(C)NC(=O)c1cncc(-c2ccc(C#N)cc2)c1
InChIKey: DSZQIFQLISEHGD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 75400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 265.32, ALogP 2.76, HBA 3, HBD 1, PSA 65.78, QED 0.93
Compound (SMILES): CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc21
InChIKey: NBXCHURIJCPWDR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS primed human differentiated THP-M cells derived PMA induced THP-1 cells assessed as inhibition of IL-1 beta level preincubated with compound for 24 hrs followed by LPS stimulation for 3 hrs and further incubated with ATP for 1 hr by ELISA method
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 442.56, ALogP 3.87, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)C2(c3ccccc3)CC2)c2c(N)n[nH]c(=O)c21
InChIKey: SORBHCONBFRCGP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.51, ALogP 3.01, HBA 6, HBD 2, PSA 109.9, QED 0.51
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: XJXFNWCFHFBBNQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 498.47, ALogP 3.42, HBA 7, HBD 2, PSA 119.13, QED 0.44
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1ccc(Cl)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: YESQHVRUOSRGNT-NCELDCMTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAO-B using benzylamine as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.9, ALogP 5.43, HBA 6, HBD 2, PSA 109.52, QED 0.24
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(Br)cc3)c2)n1
InChIKey: JXJACEAXQXQIHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 16.02 nM (pChEMBL 7.789999961853027)
Descriptors: MW 503.81, ALogP 5.03, HBA 7, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)CNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1
InChIKey: YLBAZQFWWLPOOZ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 346.39, ALogP 1.65, HBA 7, HBD 4, PSA 116.34, QED 0.59
Compound (SMILES): Cc1cnc2c(NC(=O)c3cn4cc(C56COC(C)(C5)C6)nc4c(F)c3OC(C)C)cnn2c1
InChIKey: ICTKZBYXVQQXHY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 464.5, ALogP 3.68, HBA 8, HBD 1, PSA 95.05, QED 0.48
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCc3ccc(F)cc3)cc1C2=O
InChIKey: DAOUJMDZUUXEHQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 667.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 370.36, ALogP 2.89, HBA 6, HBD 1, PSA 89.27, QED 0.6
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: UCQJOURWRWSNPF-MQYYMTMWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 872.99, ALogP 6.09, HBA 11, HBD 6, PSA 182.68, QED 0.04
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCCN3CCOCC3)c(C)c1C2=O
InChIKey: JXZAALKAGKQDHT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 87.55 nM (pChEMBL 7.059999942779541)
Descriptors: MW 387.39, ALogP 1.11, HBA 8, HBD 1, PSA 114.88, QED 0.65
Compound (SMILES): Cc1ccc(N2C(=O)CS/C2=N\N=C(\CSc2nc3ccccc3[nH]2)c2ccc(Cl)cc2)cc1
InChIKey: IADBQRIAMJLYHH-FUNKXNGNSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 506.06, ALogP 6.16, HBA 6, HBD 1, PSA 73.71, QED 0.19
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)s3)cc2)S1
InChIKey: RUDWTXFZHQGGMB-CHHVJCJISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 590.55, ALogP 6.44, HBA 8, HBD 2, PSA 101.05, QED 0.15
Compound (SMILES): CCN1CCN(CC2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: RSYATZXLFFCCRX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.58, ALogP 3.19, HBA 6, HBD 2, PSA 77.81, QED 0.44
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: HLJXOSFJOMEXGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.53, ALogP 2.38, HBA 6, HBD 2, PSA 110.16, QED 0.61
Compound (SMILES): COc1cc(-c2scnc2C)cc(OC)c1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: CALGVIRTTPEDRQ-WWEVIYMKSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 583.71, ALogP 2.55, HBA 9, HBD 3, PSA 153.88, QED 0.41
Compound (SMILES): CCOc1cc2nc(C(C)(C)O)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: LBDJWECAFMOCCT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.39, ALogP 3.55, HBA 6, HBD 2, PSA 88.75, QED 0.67
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1C#N
InChIKey: JRIRLHBQCNWVRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 246.31, ALogP 2.04, HBA 4, HBD 1, PSA 54.28, QED 0.89
Compound (SMILES): O=C(NO)c1ccc(CN(CC2CCCCC2)C(=O)c2ccccc2)cc1
InChIKey: XEUPGZGZKMWZDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 366.46, ALogP 4.03, HBA 3, HBD 2, PSA 69.64, QED 0.6