lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc(Cl)c(O)cc1O
InChIKey: JETWSCYERNYRJF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His-tagged N-terminal recombinant HSP90alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 4 hrs by fluorescence polarization based microplate reader assay
Measurement: IC50 = 632.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.84, ALogP 3.31, HBA 5, HBD 4, PSA 110.1, QED 0.43
Compound (SMILES): Cn1cc(-c2nc(C(=O)Nc3cnn(C4CCC4)c3)cs2)cn1
InChIKey: ACDBIJKZXKGOFW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.4, ALogP 2.72, HBA 7, HBD 1, PSA 77.63, QED 0.8
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@@H](NC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)c3ncnc(N)c23)cc1
InChIKey: OFISQKIDZYCMCN-BGYRXZFFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 531.61, ALogP 4.63, HBA 9, HBD 2, PSA 122.75, QED 0.34
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: NJTZETFVVSZYKC-GJZGRUSLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.8, ALogP 3.33, HBA 4, HBD 1, PSA 73.74, QED 0.74
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CCCC)nc3ccccc32)cc1
InChIKey: FFQPQGHMJGFSIN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 561.75, ALogP 7.26, HBA 6, HBD 1, PSA 90.29, QED 0.17
Compound (SMILES): CC(C)n1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: CTWXYOQORJJPQH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.56, ALogP 3.54, HBA 9, HBD 2, PSA 92.9, QED 0.61
Compound (SMILES): Cc1c(Br)cn(Cc2cn(CCCCCn3c(C)c(Br)cc(C(=O)NC4CCCCCC4)c3=O)nn2)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: ZEVNGCKYUTVARZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of froskolin-stimulated cAMP accumulation incubated for 90 mins by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 803.64, ALogP 7.02, HBA 9, HBD 2, PSA 132.91, QED 0.15
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3ccc(C(=O)NCC(=O)O)cc3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: PSJXMVOLGCTKMS-MZNHOADISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 73580 nM (pChEMBL 4.130000114440918)
Descriptors: MW 760.7, ALogP 0.91, HBA 16, HBD 3, PSA 254.69, QED 0.14
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: DRNUYUCRDJCTBF-RXWQXRMOSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 665.98, ALogP 4.03, HBA 7, HBD 5, PSA 155.13, QED 0.15
Compound (SMILES): CC1(C)c2cc(NS(C)(=O)=O)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC(F)(F)F)ccn3)ccc21
InChIKey: RFOHHTZHDHDNPM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 554.55, ALogP 5.41, HBA 6, HBD 1, PSA 98.5, QED 0.34
Compound (SMILES): CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN)[C@H](C2)O3)O[C@H](C)[C@H]1O.NC(CCC(=O)O)C(=O)O
InChIKey: SXASWTOXGYYPEN-RYLHAJFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome using Phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1037.26
Compound (SMILES): Nc1ncc(-c2cnn(C3CCCNC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: QQYOZULVMVWDFQ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.52, ALogP 2.78, HBA 6, HBD 2, PSA 89.07, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: UUOJCIYWLMPKQE-LGGPRVQUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 531.61, ALogP 1.48, HBA 7, HBD 4, PSA 176.61, QED 0.17
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c(C(=O)N[C@H]3CC[C@](C)(O)CC3)c2)cc1F
InChIKey: PRKWSDOLROTYLX-KQUPGTECSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.56, ALogP 3.88, HBA 5, HBD 3, PSA 91.48, QED 0.66
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccc(O)cc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: KKSWCPFEKSWJCE-HYPAZGOZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 726.65, ALogP 7.91, HBA 6, HBD 5, PSA 119.92, QED 0.11
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1[nH]ncc1[N+](=O)[O-]
InChIKey: ACWYDLGURAYJKI-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human (His6)-SUMO tagged cGAS expressed in Escherichia coli BL21-codonPlus(DE3)-RIL by ATP-biofluorescence assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 267.63, ALogP 1.62, HBA 5, HBD 2, PSA 113.81, QED 0.65
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3CCC(O)(O)[C@]23N1
InChIKey: VRRIYZJUSNMZMP-PJPYAQQDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 256.27, ALogP -3.54, HBA 5, HBD 8, PSA 147.72, QED 0.23
Compound (SMILES): CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)C(F)(F)F
InChIKey: WEEIJHAKEWVFES-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of full-length human DNA-PK expressed in baculovirus expression system using p53 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.6, ALogP 4.29, HBA 7, HBD 1, PSA 104.73, QED 0.41
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)OC[C@H]2C(=O)N(C)c2cccc(Cl)c2)n1
InChIKey: WIUSRTMBOVPYMQ-AWEZNQCLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.78, ALogP 4.05, HBA 4, HBD 0, PSA 62.74, QED 0.76
Compound (SMILES): CC(C)CC(N)c1nc(C#N)c2cc(-c3ccncc3)ccc2n1
InChIKey: GUCCPKKLISTAQR-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 317.4, ALogP 3.61, HBA 5, HBD 1, PSA 88.48, QED 0.79
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(Cl)cc(O[C@H]3CC[C@H](N)CC3)c1C/C=C\CC2
InChIKey: UGABIBYFHYMJLY-QBLYMPTFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.99, ALogP 3.96, HBA 4, HBD 3, PSA 97.21, QED 0.6
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2C(=O)Cc1ccc(F)cc1
InChIKey: VWTATHSAISDYLE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 4.29, HBA 2, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): C[C@H]1CCCN(C(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)C1
InChIKey: BKIYRWGIDCUTHE-INIZCTEOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.95, ALogP 5.5, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): CC(C)=CCCC(C)CCOc1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: WSCKSIVGTHBNAF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.62, ALogP 6.61, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIKey: NRYGNORBOZCGEL-CHUVPVKVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 572.03, ALogP 6.35, HBA 3, HBD 3, PSA 87.3, QED 0.23
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1cnc(C#N)cn1)C[C@H](C)N2C(C)=O
InChIKey: WCRVSYZFLWTCPM-YVEFUNNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.44, ALogP 2.4, HBA 6, HBD 2, PSA 111.01, QED 0.85
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCC(N)CN)nc12
InChIKey: PVJWNCLAEYAMJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.58, ALogP 2.65, HBA 9, HBD 4, PSA 136.35, QED 0.23
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Oc2cc3nc(NC(=O)C4CC4)sc3cc2F)ccc1F
InChIKey: AVPUTQITOHDIOV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant human wild type partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 547.51, ALogP 6.92, HBA 5, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl
InChIKey: BCCOZQIHZZQJIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.91, ALogP 5.33, HBA 4, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): c1cc2c(cn1)Oc1ccc3cc1N2CCCNCCOCCO3
InChIKey: AUGDQFMAHYTENJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin) measured by ADP-Glo kinase assay
Measurement: IC50 = 57.34 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.38, ALogP 2.71, HBA 6, HBD 1, PSA 55.85, QED 0.8
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccc(F)c5)C4)cc3)n2)cc1
InChIKey: BDVUUPCYAPHDGH-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 4.84, HBA 5, HBD 1, PSA 88.33, QED 0.44
Compound (SMILES): C=CCc1cc(CSc2nnc(-c3ccccc3)o2)c(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: HXHMATGOZPTKHP-UHFFFAOYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-CoV-2 spike protein receptor-binding domain assessed as equilibrium dissociation constant by biolayer interferometry assay
Measurement: Kd = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.57, ALogP 6.56, HBA 6, HBD 2, PSA 79.38, QED 0.22
Compound (SMILES): Cc1[nH]nc(C(C(=O)Nc2nccs2)N2Cc3ccccc3C2=O)c1C
InChIKey: KWTNWMDQZNTBEQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 2.82, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCN3CCNCC3)nc12
InChIKey: QUVIEDJGNUFDDH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 459.55, ALogP 2.39, HBA 9, HBD 3, PSA 104.3, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: BQOHMXILIJCNFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 28170 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.67, ALogP 4.55, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): C[C@@H]1C[C@H](N(C)C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: HPQGUGFUKNXBFU-SKDDIYDISA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 574.08, ALogP 4.72, HBA 9, HBD 2, PSA 87.55, QED 0.45
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)c2ccccc21
InChIKey: LLGVAOSWKFVQJH-NRFANRHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 367.83, ALogP 3.67, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: UWLURVWZRQXQEM-AUUYWEPGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 436.52, ALogP 2.59, HBA 7, HBD 3, PSA 116.14, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: VHRFUWKDXXVJHF-CYYJNZCTSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 470.74, ALogP 9.48, HBA 2, HBD 1, PSA 54.37, QED 0.1
Compound (SMILES): Cc1nc(COCC(C)(C)O)sc1-c1cccc(-c2cc(F)c3nn[nH]c3c2F)n1
InChIKey: WULUGESPJIZQSJ-UHFFFAOYSA-N
Target: Bisphosphoglycerate mutase (SINGLE PROTEIN), Homo sapiens
UniProt: P07738
Assay: Inhibition of human Bis-phosphoglycerate mutase using 3-PG, GAP and NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 100 mins in presence of GAPDH by resazurin reagent based fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.47, ALogP 4.02, HBA 7, HBD 2, PSA 96.81, QED 0.48
Compound (SMILES): CCc1cc(=O)n2nc(NCCNc3ccc(OC)cc3)sc2n1
InChIKey: RURVVFQWAYDPJI-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.43, ALogP 2.25, HBA 8, HBD 2, PSA 80.55, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: CFTVSZHWDPVRGS-SVGOYWSDSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 513.57, ALogP 0.11, HBA 8, HBD 5, PSA 188.2, QED 0.24
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1
InChIKey: OIYNVHURKCLFIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 280.35, ALogP 3.74, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CC(C)c1cc2cc(CNC(=O)N(Cc3ccc(F)cn3)C3CCN(C)CC3)ccc2o1
InChIKey: HDTIDWILXIEUPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.55, ALogP 4.9, HBA 4, HBD 1, PSA 61.61, QED 0.59
Compound (SMILES): CONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: GPJOGUDQJHLEQG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.33
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1OC
InChIKey: SOJWRBGUIZSFPS-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 515.53, ALogP 2.43, HBA 8, HBD 5, PSA 163.44, QED 0.31
Compound (SMILES): N#Cc1cc(N)ncc1-c1cc(N2CCOC(CCO)C2)nc(N2CCOCC2)n1
InChIKey: BAXGOTAGIFYOFF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.47, ALogP 0.42, HBA 10, HBD 2, PSA 133.65, QED 0.71
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccccn3)ccc(Cl)c2-c2c(O)ccc(C)c21
InChIKey: LWQLRCPQUYDNRB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 85580 nM (pChEMBL 4.070000171661377)
Descriptors: MW 393.87, ALogP 5.29, HBA 4, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(OC)c1
InChIKey: TWVAPIQWRDSZTL-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 651.79, ALogP 3.62, HBA 8, HBD 3, PSA 164.35, QED 0.22
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: MITSAJKYFZWXSM-YDZMPMGISA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 650.49, ALogP 4.46, HBA 7, HBD 4, PSA 139.34, QED 0.2
Compound (SMILES): Cc1cc(O)ccc1CC(=O)NCC1COc2ccccc2O1
InChIKey: MBWBGRPIBUDPEK-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by nanoluciferase based assay
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 313.35, ALogP 2.2, HBA 4, HBD 2, PSA 67.79, QED 0.91
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C(\Cc2ccc(F)cc2)c2ccc(F)cc2)C1
InChIKey: FSNAEDJVONIQIM-JMFMGIQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: Inhibition of [3H]-GABA uptake at GAT-1 in rat forebrain synaptosomes assessed as inhibition constant preincubated for 8 mins followed by [3H]-GABA addition measured after 8 mins by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.44, ALogP 3.72, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): CC(=O)N1c2ccc(-c3cc[nH]n3)cc2[C@H](Nc2ccc(C#N)cc2)C[C@@H]1C
InChIKey: DFHREBKXJWXHKG-LHSJRXKWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of poly His-tagged BRD4 BD1 (unknown origin) (71 to 94 residues) by TR-FRET assay
Measurement: Kd = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.44, ALogP 4.25, HBA 4, HBD 2, PSA 84.81, QED 0.72
Compound (SMILES): C=CCn1nnc2ccc3sccc3c21
InChIKey: RHIQLDKYIXLGLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 5 mins followed by substrate addition and measured after 6 mins by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 215.28, ALogP 2.83, HBA 4, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)NCCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIKey: FNHVALOQCAKXKR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 9116 nM (pChEMBL 5.039999961853027)
Descriptors: MW 519.61, ALogP 2.65, HBA 9, HBD 3, PSA 154.75, QED 0.26
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3CCOC3=O)nc1-2
InChIKey: JTAIOQLUUIDHAQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 383.41, ALogP 1.35, HBA 7, HBD 1, PSA 102.92, QED 0.86
Compound (SMILES): CCC(C)[C@@H](CC(=O)[C@H](N)Cc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: SWMYDGYHHYDTHJ-TWBYEDGTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 459.61, ALogP 2.18, HBA 5, HBD 3, PSA 132.35, QED 0.45
Compound (SMILES): COc1ccc(Cc2cc3c(c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)CCC3)cc1
InChIKey: CFXBOUHXKXCIPZ-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells by methyl-alpha-D-glucopyranoside assay
Measurement: IC50 = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 400.47, ALogP 1.29, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): Cc1ccccc1-c1ccc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c(=O)n3C)c2=O)cc1F
InChIKey: JNVNYMCYVBZUMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 474.41, ALogP 4.24, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FYEDXRXIOADMKF-GPCJMOEFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as cAMP release incubated for 20 min by HTRF analysis
Measurement: EC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 3465.82
Compound (SMILES): CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccccc2)cc1
InChIKey: KSPAQJJGAABPRL-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 255.28, ALogP 2.21, HBA 3, HBD 3, PSA 88.2, QED 0.34
Compound (SMILES): N=C(N)Nc1ccc2c(c1)B(O)OC2
InChIKey: HFROOFZYKCPBEL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His tagged SARS CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using 2-Abz-Ser-AlaVal-Leu-Gln-Ser-Gly-Tyr(3-NO2)-Arg-OH as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 191
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3C(c1ccccc1)c1ccccc1
InChIKey: UTHHJLULUIPSCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.44, ALogP 5.33, HBA 1, HBD 2, PSA 27.82, QED 0.51
Compound (SMILES): O=C(NCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: BYFMJLIEBCLUCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 526.6, ALogP 4.61, HBA 6, HBD 3, PSA 133.26, QED 0.23
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: WSTWBRPVKJXEBR-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 488.63, ALogP 3.82, HBA 9, HBD 2, PSA 101.08, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5cccc(C(F)(F)F)c5)C4)c23)CC1
InChIKey: OJHGQRBSHGVSPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 528.54, ALogP 3.72, HBA 6, HBD 2, PSA 103.45, QED 0.45
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: TWRQLJUTKHZFPT-VWNXMTODSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 560.63, ALogP 3.55, HBA 8, HBD 5, PSA 177.64, QED 0.1
Compound (SMILES): O=S1(=O)CC=Cc2cccc(-c3ccc(F)cc3)c2O1
InChIKey: RGGUGNBBLBYAQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.31, ALogP 3.23, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): CC[N+](CCOc1ccc(/C=C/c2ccccc2)cc1)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIKey: ZPVXRNIMLJFXSN-LTRPLHCISA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 448.63, ALogP 7.47, HBA 1, HBD 0, PSA 9.23, QED 0.17
Compound (SMILES): CCC1C(=O)Nc2ccc(-c3c(C)noc3C)cc2N1Cc1ccccc1
InChIKey: FTUXRCDIARSCJM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using histone-H4 as substrate incubated for 15 mins and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 361.45, ALogP 4.7, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: HCPZGSLTHYYAJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 454.47, ALogP 3.97, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): Clc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: VCMBCXHABJNEBE-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.97, ALogP 5.14, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCNCC4)cc3)NC2=O)ccc1O
InChIKey: JMMKVTXEDIDGGS-ATVHPVEESA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.45, ALogP 1.75, HBA 7, HBD 4, PSA 98.22, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CCCCCn2[se]c3ccccc3c2=O)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: XOMPJILWCZDAOR-IQPXMTETSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 424 residues) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1301.47
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UFEKBPHSPFQBDC-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cn2)c1
InChIKey: MURHEBCFCJWTNG-BVAGGSTKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 430.55, ALogP 3.49, HBA 5, HBD 1, PSA 80.46, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccccc2)c1
InChIKey: AKTNRYFLMYWXLM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.59, ALogP 5.27, HBA 4, HBD 2, PSA 60.05, QED 0.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCCCC2)NC1=O
InChIKey: QNSIDPXKKAROEG-LQDLNRBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1241.7
Compound (SMILES): O=C1OCCN1C(=O)C(Cc1ccco1)Sc1nc2cc(Cl)c(O)cc2n1Cc1ccccc1
InChIKey: GORSVQYEWPOYEY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 497.96, ALogP 4.72, HBA 8, HBD 1, PSA 97.8, QED 0.37
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1Cl)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIKey: JOQDOBHDRRYMQO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha receptor degradation in human MCF7 cells incubated for 4 hrs by in-cell Western assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 570.03, ALogP 8.41, HBA 2, HBD 1, PSA 40.54, QED 0.29
Compound (SMILES): O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cccc(C(F)(F)F)c1
InChIKey: KEZRNSQBXOWDMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 473.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 572.59, ALogP 6.95, HBA 6, HBD 4, PSA 104.1, QED 0.14
Compound (SMILES): Cc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: FRSKITNPPDAUKH-UXBLZVDNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 277.3, ALogP 2.12, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CCC(C)/C=C(\C)c1cc2c(cn1)C(=O)c1c(cc(OC)c(O)c1O)C2=O
InChIKey: KTTMOEJRXVCSJJ-IZZDOVSWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive proteasome subunit beta type-5 in human erythrocytes using fluorogenic substrate by UV-spectrometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.4, ALogP 3.73, HBA 6, HBD 2, PSA 96.72, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2CN2CCCC2)c(OCc2ccccc2)c1
InChIKey: UGIPKMSDRLUKHM-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 565.76, ALogP 6.25, HBA 7, HBD 0, PSA 45.48, QED 0.24
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: VRHMZZOLTHXZAU-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.49, ALogP 2.85, HBA 9, HBD 3, PSA 115.21, QED 0.44
Compound (SMILES): C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1OCC(C)(C)NC4=O
InChIKey: HVIJVFYUUAELBN-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.44, ALogP 2.56, HBA 7, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C1)OCc1c(-c3ccccc3F)nnn12
InChIKey: SZZUTQVJRKTSPC-UKRRQHHQSA-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 measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.39, ALogP 2.77, HBA 6, HBD 0, PSA 69.48, QED 0.78
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: MAOMWMXCAUOKMV-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 820, ALogP 6.14, HBA 9, HBD 4, PSA 175.72, QED 0.08
Compound (SMILES): O=C(CCCCNC(=S)Nc1ccc(/C=C/C(=O)c2cccnc2)cc1)NO
InChIKey: WQQARPCGCBPUTK-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.49, ALogP 2.94, HBA 5, HBD 4, PSA 103.35, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)c2nc(C)[nH]c(=O)c2O)cc1
InChIKey: LKWFUFIXVQXNDT-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 289.29, ALogP 0.72, HBA 5, HBD 3, PSA 104.31, QED 0.77
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccccc2)n1
InChIKey: LRSZONKWTDEUSM-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 204.19, ALogP 1.28, HBA 4, HBD 2, PSA 75.35, QED 0.77
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc(C(=O)OC)cc3)cc2)[C@H]1NC(C)=O
InChIKey: IGKZRGWHHGMVMX-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 4242.5 nM (pChEMBL 5.369999885559082)
Descriptors: MW 508.62, ALogP 4.09, HBA 6, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIKey: OETOLISJTPMUFM-VQIMIIECSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.93, ALogP 3.73, HBA 5, HBD 3, PSA 85.94, QED 0.54
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)cc1F
InChIKey: ZJWKTAZRLLXZRF-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.45, ALogP 3.1, HBA 5, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): CC(C)C[C@H](Nc1nc(Cl)nc(Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)n1)C(=O)OC(C)(C)C
InChIKey: PTMZUOHRWGIFSC-FQEVSTJZSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 99000 nM (pChEMBL 4)
Descriptors: MW 547.08, ALogP 5.24, HBA 9, HBD 3, PSA 135.2, QED 0.29
Compound (SMILES): COCCN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)nc23)cc1
InChIKey: RQWHDQVBKWCXHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 484.6, ALogP 3.76, HBA 6, HBD 1, PSA 77.59, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c(Cl)n3)nc2n1C1CCCC1
InChIKey: XZGIYLJAHKCXPG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 607.19, ALogP 5.3, HBA 11, HBD 2, PSA 130.98, QED 0.27