lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIKey: UTWLDWAFEKZNCC-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 763.83, ALogP 6.74, HBA 10, HBD 2, PSA 152.29, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1NC(=O)c1cc2c(s1)C(=O)c1c(C)noc1C2=O
InChIKey: KZLLWHINDRIUMM-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 = 382.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 549.65, ALogP 3.3, HBA 10, HBD 1, PSA 108.22, QED 0.4
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(CF)(C3)C4)cn2cc1C(=O)Nc1cccn([C@H]2C[C@H]2F)c1=O
InChIKey: BXYPKZISYTWRSZ-BWENYBOQSA-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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 485.49, ALogP 2.98, HBA 8, HBD 1, PSA 99.75, QED 0.55
Compound (SMILES): COc1ccccc1CNC(=O)c1nc2ccc(O)cc2s1
InChIKey: FJOLVZMEIVSTGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 314.37, ALogP 2.94, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): COc1ccccc1Cn1c(=O)cc(N)c2cnc(Nc3cc4c(cc3OC)CCN(C)C4)nc21
InChIKey: SRLCVLHTVPYPTI-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 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 472.55, ALogP 3.17, HBA 9, HBD 2, PSA 107.53, QED 0.44
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](Cc1cccc3ccccc13)C(=O)NCC(=O)O2
InChIKey: IQKOKBCGYSCUAD-FVVLAJERSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 612.77, ALogP 2.27, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CC(C)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1
InChIKey: WWJFZNRYZSLYFD-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 284.31, ALogP 2.58, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Oc1ccc(-c2cccc(Nc3cccc4onc(O)c34)c2)cc1
InChIKey: ZIHYSBNWMCIQRH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 318.33, ALogP 4.65, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@H](O)C3)c2)C2(C)CN(C)C2)cc1
InChIKey: KXIIVBZFMTXHRP-UPVQGACJSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.55, ALogP 2.96, HBA 5, HBD 2, PSA 59.83, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)cc1OC
InChIKey: OMYXNCDBJUXQTP-YBEGLDIGSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 476.51, ALogP 3.87, HBA 6, HBD 3, PSA 122.41, QED 0.36
Compound (SMILES): CC(C)CCn1sc2c(Br)cccc2c1=O
InChIKey: KKHPHLOVWCACRM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 300.22, ALogP 3.87, HBA 3, HBD 0, PSA 22, QED 0.84
Compound (SMILES): CC(c1cccc(C2(C(F)(F)F)N=N2)c1)c1c[nH]cn1
InChIKey: MLGZGGAMXIYZLY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human alpha2A adrenoceptor assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 280.25, ALogP 3.74, HBA 3, HBD 1, PSA 53.4, QED 0.91
Compound (SMILES): CC(c1nc(-c2ccc(-c3ccc(C#N)s3)cc2)no1)c1cccc2ccccc12
InChIKey: SWBZJUIUPYFTNP-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 407.5, ALogP 6.64, HBA 5, HBD 0, PSA 62.71, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc5c(c4)OCO5)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: PTPULQLYDOGPTN-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 525.57, ALogP 5.58, HBA 7, HBD 1, PSA 82.68, QED 0.31
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H](C)O
InChIKey: QPXLZMVVZPIUBO-WYWGOEFDSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590) expressed in Escherichia coli using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.54, ALogP 4.07, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: UDIPODUBKZCRNL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT induced androgen receptor transcription in human LNCaP cells cotransfected with PSA-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 533.55, ALogP 5.59, HBA 6, HBD 1, PSA 88.6, QED 0.36
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3s2)cc1
InChIKey: LMXXQTRUQMEVPV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 368.46, ALogP 2.87, HBA 5, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): C[C@@H](COCCC(=O)N1CC2CN(c3ncc(C(=O)NO)cn3)CC2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: XDYFJQYDGBNPLO-GRTSSRMGSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 540.5, ALogP 0.5, HBA 10, HBD 4, PSA 165.67, QED 0.2
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(Br)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: CXAMMFRWCIAQIL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 462.39, ALogP 4.03, HBA 5, HBD 1, PSA 65.9, QED 0.7
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2ccc(Cl)s2)c2oc3ccccc3c12
InChIKey: JVFLZEWHZPNKIY-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 414.75, ALogP 6.19, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(c1ccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)OCC2CCN(Cc3ccccc3)CC2)(c2ccccc2)C1
InChIKey: UBZUHSYFSNXAAB-SJARJILFSA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 806.96, ALogP 6.49, HBA 9, HBD 4, PSA 144.43, QED 0.09
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KVBYBXKGCDSJNR-LHAREUDBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1031.04
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: HGJWYVLBDWMYDC-ZVDSLUNQSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 877.89, ALogP 3.39, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): O=c1ccc2c(NCCCCP(=O)(O)O)ncnc2[nH]1
InChIKey: GOLWOTXXZZNSIN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 298.24, ALogP 0.69, HBA 5, HBD 4, PSA 128.2, QED 0.46
Compound (SMILES): COc1cc(C2CCCNC2)ccc1C(F)(F)F
InChIKey: WIIIJJKJMZLUFT-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 259.27, ALogP 3.18, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): O=c1ccc2c(NCc3ccc(P(=O)(O)O)cc3)ncnc2[nH]1
InChIKey: GQTSDOZHRKNPMW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 34.04 nM (pChEMBL 7.46999979019165)
Descriptors: MW 332.26, ALogP 0.73, HBA 5, HBD 4, PSA 128.2, QED 0.52
Compound (SMILES): CN1C(=O)[C@H](CCc2ccccc2)NC(=O)COCCOc2ccc(F)cc2CN1C#N
InChIKey: JTFQPOXFMKBYHL-FQEVSTJZSA-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 440.48, ALogP 2.01, HBA 6, HBD 1, PSA 94.9, QED 0.73
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: BCHUTGPRIRJQFG-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 = 309.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 547.62, ALogP 0.83, HBA 7, HBD 5, PSA 188, QED 0.32
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: MMDUKUSNQNWVET-VYUBKLCTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS CoV-2 PLpro using Dabcyl-KTSAVLQ-SGFRKME-Edans as fluorogenic substrate incubated for 30 mins assessed as inhibition constant by Surface Plasmon Resonance
Measurement: Kd = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 564.5, ALogP -1.75, HBA 14, HBD 10, PSA 250.97, QED 0.17
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1cccc(OCc2ccccn2)c1
InChIKey: XAVHKABOXOYUIP-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): CCC(CC)C(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: JLDPYULNGXDTNW-YBEGLDIGSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 323.4, ALogP 3.88, HBA 2, HBD 3, PSA 73.99, QED 0.73
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cccc(Oc3ccccc3)c2)cc(-c2cccc(OCC3CC3)c2)c1
InChIKey: AJHUKENAWLZUOI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of recombinant human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.53, ALogP 6.89, HBA 4, HBD 2, PSA 84.86, QED 0.27
Compound (SMILES): CCOc1cc2nc(C3CC3)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: BOKZYTSEPDMMBJ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.38, ALogP 4.2, HBA 5, HBD 1, PSA 68.52, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCC2OC(=O)c3ccccc32)CC1.Cl
InChIKey: PVLUSMXGNJDFQP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 366.46, ALogP 3.51, HBA 5, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(Cl)c2)n1
InChIKey: JPNAORKUVCQTLU-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.77, ALogP 1.96, HBA 6, HBD 3, PSA 79.3, QED 0.68
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCc2ccc(OC[C@@H](O)CNC(C)C)cc2)nn1
InChIKey: SQIGEIFJPCDYCC-KYJUHHDHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 565.76, ALogP 3.34, HBA 9, HBD 4, PSA 113.69, QED 0.11
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2C(C)C)cc1
InChIKey: XOOHHXYYDUNWGX-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 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 280.37, ALogP 4.22, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CC(C)n1cnnc1-c1nc(NC(=O)c2cc3c(cc2F)C(=O)NCc2nc(C4CC4)cn2-3)cs1
InChIKey: WVDPIPUBEONPQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 492.54, ALogP 3.68, HBA 9, HBD 2, PSA 119.62, QED 0.44
Compound (SMILES): CN1CC(CO)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: UQBDJYGROQPRKZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.81, ALogP 3.4, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)Nc3cccc(C)n3)cc2)CC1.[I-]
InChIKey: ZFDOHGIJGPRTHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at alpha9 nAChR (unknown origin)
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 353.49, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@]23CN1C(=O)[C@H](c1ccccc1)N(C(=O)C1CN(c4ccc(F)cc4)N=N1)CCCCCc1ccc(c2c1)NC3=O
InChIKey: ZJGZIEBEHWOJKC-DCOMTERUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 605.67, ALogP 4.69, HBA 7, HBD 1, PSA 121.47, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(C#Cc2c[nH]c3ncc(-c4ccc5c(c4)OCC4COCCN54)cc23)cc1
InChIKey: FUNCUIDEEDXQPR-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 = 59.67 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.52, ALogP 4.19, HBA 5, HBD 2, PSA 79.48, QED 0.44
Compound (SMILES): COc1ccc(CCN2CCC[C@@H]2COCc2ccc(Cl)cc2)cc1
InChIKey: JIXVFJJVFSAYBJ-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of TRPV6 (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 359.9, ALogP 4.57, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(O)c3)o2)sc(C)c1C
InChIKey: OQAHRDIOTHFXTR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.51, ALogP 4.03, HBA 9, HBD 2, PSA 114.55, QED 0.42
Compound (SMILES): COc1cc(OC)cc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
InChIKey: WKGNGXTXGDBEDM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in CHO cells by cAMP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 561.49, ALogP 5, HBA 8, HBD 1, PSA 92.95, QED 0.29
Compound (SMILES): CCOC(=O)CN1CCc2nc(C(=O)Nc3cccc(-c4cccc(C#N)c4F)c3Cl)ccc2C1
InChIKey: RBYAHRURMDASQK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.94, ALogP 4.59, HBA 6, HBD 1, PSA 95.32, QED 0.51
Compound (SMILES): O=C(Nc1ccc(O)cc1)[C@@H]1Cc2ccccc2CN1C(=O)CCO
InChIKey: MUITXGFVIRVGHN-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.67, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2nnc(N)[nH]2)c(=O)c2ccccc21
InChIKey: KTCJRDVCSWIYLA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 272.27, ALogP -0.55, HBA 7, HBD 2, PSA 111.59, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](c2ccc(NC(=N)N)cc2)NC(=O)[C@@H](N)CCCCn2cc(nn2)C[C@@H](C(N)=O)NC1=O
InChIKey: NZUBLPQYLGPNED-ZHLONBCLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK1/2 level measured for 30 mins by Western blot analysis
Measurement: EC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 1047.2
Compound (SMILES): C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3ccc(Nc4ccc(N5CCN(C)CC5)cc4)cc32)cc1
InChIKey: TYDWTVHDPMWFSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 632.76, ALogP 6.47, HBA 7, HBD 2, PSA 89.62, QED 0.19
Compound (SMILES): O=C(NCCCO)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: GRHDTNANZAYFHJ-UHFFFAOYSA-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 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.49, ALogP 3.5, HBA 6, HBD 2, PSA 91.24, QED 0.46
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cc(F)cs3)cc2/C1=C/c1cnc[nH]1
InChIKey: BHIHRRBEEJSNEX-ACAGNQJTSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 354.37, ALogP 3.36, HBA 4, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: KCYJHFAUIZYLPL-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.59, ALogP 5.96, HBA 4, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(F)nc4)cn(C)c3c2)cc1C#Cc1ccnc2[nH]ncc12
InChIKey: KCHXDAPMJJTOHG-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 500.54, ALogP 5.61, HBA 5, HBD 2, PSA 88.49, QED 0.24
Compound (SMILES): NC(=O)c1ccc(-c2ccc(O[C@H]3CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIKey: SRJUJQKDTSKIEK-ZRSRNVLSSA-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 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 423.85, ALogP 0.33, HBA 7, HBD 5, PSA 142.47, QED 0.47
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4noc5cc(F)ccc45)CC[C@@H]32)N1
InChIKey: JJHIIWQWDBQHAU-PXNSSMCTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.46, ALogP 3.53, HBA 5, HBD 1, PSA 61.61, QED 0.72
Compound (SMILES): Cc1cc(-n2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)n2)ncc1C#N
InChIKey: FFYDHKWBNARYFQ-IBGZPJMESA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.43, ALogP 1.64, HBA 9, HBD 2, PSA 125.95, QED 0.59
Compound (SMILES): N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)C1
InChIKey: VQBHHVIUAXNAOC-QFIPXVFZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 1, PSA 76.77, QED 0.43
Compound (SMILES): O=C(C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12)N1CC2(COC2)C1
InChIKey: SMYSMZKFZOZLCC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 527.41, ALogP 3.02, HBA 5, HBD 1, PSA 85.95, QED 0.57
Compound (SMILES): O=C1C=CC(O)N1Nc1ccc(C(F)(F)F)c(Cl)n1
InChIKey: SALGFBSLMAYIJZ-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 293.63, ALogP 1.8, HBA 4, HBD 2, PSA 65.46, QED 0.82
Compound (SMILES): Cc1cncc(-n2c(=O)c3nn(C)cc3c3ccc(C(F)(F)F)nc32)c1
InChIKey: ZDHIBUCTZDZFKB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 118.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 359.31, ALogP 2.99, HBA 6, HBD 0, PSA 65.6, QED 0.52
Compound (SMILES): CN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: RLIAVHUKOUDZDN-FFAYTRQJSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 373.46, ALogP 2.57, HBA 5, HBD 1, PSA 92.83, QED 0.84
Compound (SMILES): O=C(NC(C(=O)O)c1cccnc1)c1cccc(OCc2cccnc2)c1
InChIKey: JUMPCDMOMUACQH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.37, ALogP 2.61, HBA 5, HBD 2, PSA 101.41, QED 0.67
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: NKMNVYJTFLDKOE-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.45, ALogP 2.46, HBA 8, HBD 2, PSA 112.18, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4ccc(F)c(F)c4)ncnc32)cc1
InChIKey: FRMYRJLJMOMOEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 391.38, ALogP 3.94, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCO)c(C)c1C2=O
InChIKey: JLULQRODLBZBKE-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 304.26, ALogP 0.38, HBA 7, HBD 2, PSA 122.64, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: PMMVDYHPOHPNFB-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.63, ALogP 4.25, HBA 7, HBD 2, PSA 104.11, QED 0.36
Compound (SMILES): Cc1cc(NS(=O)(=O)Cc2ccccc2)c(F)cc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: IFKMTMVDPOQDQT-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 548.64, ALogP 4.88, HBA 8, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): C=CC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
InChIKey: OPHDFABOUWVUBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) harboring cysteine at alphaD-1 position by LanthaScreen assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.37, ALogP 0.94, HBA 7, HBD 1, PSA 99.16, QED 0.85
Compound (SMILES): CCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)OC)cc1
InChIKey: IJJMRGSCSDYEDX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.44, ALogP 3.95, HBA 6, HBD 1, PSA 83.03, QED 0.53
Compound (SMILES): CNC(=O)c1cc2nccc(N)c2[nH]1
InChIKey: VPGSROXDWGFGCB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to C-terminal 6His tagged full length SHP2 (1 to 528 residues) (unknown origin) transfected in Escherichia coli BL21(DE3) RIPL cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 2000000 nM (pChEMBL 2.700000047683716)
Descriptors: MW 190.21, ALogP 0.5, HBA 3, HBD 3, PSA 83.8, QED 0.61
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)Oc1ccccc1-c1ccccc1
InChIKey: CUQXTFJHVBZBRH-KRCBVYEFSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human recombinant FABP3 assessed as inhibition constant
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 508.57, ALogP 6.17, HBA 5, HBD 1, PSA 82.06, QED 0.23
Compound (SMILES): COc1ccc2[nH]c(=O)cc(C(=O)N[C@H]3CCCC[C@H]3Nc3c(C(=O)N4CCOCC4)cc(Br)cc3[N+](=O)[O-])c2c1
InChIKey: MGEQARLYTHFXRC-PKTZIBPZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 628.48, ALogP 3.83, HBA 8, HBD 3, PSA 155.9, QED 0.26
Compound (SMILES): O=C1c2c(O)cc(O)c([Se][Se]c3c(O)cc(O)c4c3OC(c3cc(O)c(O)c(O)c3)C(O)C4=O)c2CC(c2cc(O)c(O)c(O)c2)C1O
InChIKey: RLTYNTURIHYYRQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 794.44
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(/C(C)=N/O)cc2)nc2ccccc2c1=O
InChIKey: WORLRVQQJCNIKI-YDZHTSKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 by ELISA method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.47, ALogP 3.35, HBA 7, HBD 2, PSA 96.58, QED 0.22
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3csc(O)n3)nn2)[C@H]1O
InChIKey: BWEZCWXAMQJAHD-LYYZXLFJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.38, ALogP 2.19, HBA 11, HBD 4, PSA 133.75, QED 0.42
Compound (SMILES): O=C(OC[C@@H]1CCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: FRPSIASNKOJOII-MYIZJDFTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.53, ALogP 2.38, HBA 5, HBD 3, PSA 77.59, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)cc1C#Cc1cnc2cccnn12
InChIKey: NVQINAOOSBDILA-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 3.68, HBA 5, HBD 1, PSA 62.53, QED 0.5
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cccc(COc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@H]1C
InChIKey: BSWXZHWRJQQHJJ-RLWLMLJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 533.63, ALogP 5.12, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CCCCN)CC(=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: FQVHXCVGCVBFCY-SIAPTGDMSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 986.27, ALogP 3.34, HBA 10, HBD 7, PSA 246.52, QED 0.05
Compound (SMILES): CCCCc1ccc(-c2cc(O)cc(=O)[nH]2)cc1
InChIKey: VJYBEHVHDJUDSM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 243.31, ALogP 3.09, HBA 2, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2ccccc2)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: KIYZRANEFPEAJE-UZVDJONISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.6, ALogP 1.39, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: KOFUCJJVAIILNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 15.17 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.56, ALogP 3.37, HBA 8, HBD 4, PSA 108.27, QED 0.43
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCCN3CCN(C)CC3)cc1C2=O
InChIKey: RUWGENFRLQBSCL-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 = 43.72 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.48, ALogP 1.19, HBA 8, HBD 1, PSA 95.75, QED 0.64
Compound (SMILES): N#Cc1cn(Cc2cccc(F)c2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: LDHXCNBDUCGAGN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.33, ALogP 4.05, HBA 5, HBD 1, PSA 92.05, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CNC(=O)Nc1ccc(F)cc1F)cn2CC(=O)N1CCCC1
InChIKey: APCYMRDKSZTDES-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 442.47, ALogP 3.87, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(N2CCN(c3ccc(C(=O)N4CCCCC4)cn3)C2=O)n1
InChIKey: YYDAVPRQAZMDBZ-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 by HTRF assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 476.54, ALogP 2.36, HBA 8, HBD 1, PSA 120.58, QED 0.58
Compound (SMILES): Cc1nncn1-c1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: PCOLTHLAFJIEPM-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.41, ALogP 2.81, HBA 9, HBD 2, PSA 108.75, QED 0.56
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(F)cc1Cl
InChIKey: RIPNWDPDDCUMRY-ULIFNZDWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 20.23 nM (pChEMBL 7.690000057220459)
Descriptors: MW 507.95, ALogP 6.77, HBA 8, HBD 0, PSA 91.08, QED 0.27
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2ccc(F)cc2)CC1=O
InChIKey: NDXHGKUTSVJRBM-PTNGSMBKSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.36, ALogP 1.88, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ncc3ccc(Br)cc32)ccc1F
InChIKey: YTUFDWZVYPHDSZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 374.21, ALogP 4.11, HBA 3, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCNC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: OLJJHJVETRFBRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 458.5, ALogP 3.21, HBA 8, HBD 2, PSA 102.55, QED 0.48
Compound (SMILES): Cc1cccc(CC(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)c1
InChIKey: SABIDVKHCJFOET-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 450.59, ALogP 5.05, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c(-n2ccnc2)c1
InChIKey: AACAOIDOQXDMCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 5703 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.61, ALogP 3.48, HBA 10, HBD 2, PSA 114.5, QED 0.38
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(O)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Cl)c(F)c(Cl)c1
InChIKey: DVPGXGAXHCQJRA-UVLCOCDESA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 523.4, ALogP 2.98, HBA 11, HBD 3, PSA 122.75, QED 0.42
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cc(-n4cnnc4)ccn3)nc12
InChIKey: QBSZXAAOZKUCTM-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 358.37, ALogP 1.89, HBA 10, HBD 2, PSA 121.64, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(S(=O)(=O)c2cc[nH]n2)n1
InChIKey: PUVDGMJXZNQHMY-LLVKDONJSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.51, ALogP 0.29, HBA 9, HBD 1, PSA 135.21, QED 0.67
Compound (SMILES): COc1ccc2c(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c[nH]c2c1
InChIKey: ZSGNSAAUKKWFCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 133.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 436.48, ALogP 3.7, HBA 8, HBD 2, PSA 131.32, QED 0.43
Compound (SMILES): Cl.NCC(=O)N1CCC(CCCn2nnc(-c3ccccc3)n2)CC1
InChIKey: WFXUGWDFBGTEDW-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 1.32, HBA 6, HBD 1, PSA 89.93, QED 0.86
Compound (SMILES): O=C1C=C(C2CC2)C(=O)N1Nc1ccc(C(F)(F)F)c(Cl)n1
InChIKey: QZOHTTKOOHKKDC-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.68, ALogP 2.79, HBA 4, HBD 1, PSA 62.3, QED 0.68