lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human full-length FLAG-TEV-tagged ATR/His6-tagged ATRIP expressed in HEK293 cells using FAM-labeled RAD17 peptide and ATP as substrate preincubated with enzyme for 30 mins followed by incubation with peptide for 6 hrs by caliper-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccc(F)cc3)cc2/C1=C/c1cnc[nH]1
InChIKey: DKOCGRZCWLGPCF-PXNMLYILSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.34, ALogP 3.29, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: UXASIFWJDPMLCJ-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.53, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: NCRMZPOKZZIXKE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 390.45, ALogP 3.55, HBA 4, HBD 3, PSA 103.01, QED 0.64
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: FPXNOAHSCRHTEK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 699.89, ALogP 2.51, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4C(F)(F)F)c3n1)CN(C)CC2
InChIKey: LQUUWQNDKXYUCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 510.52, ALogP 4.18, HBA 8, HBD 2, PSA 98.3, QED 0.42
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1ncc[nH]1
InChIKey: ZQVOIUDBLHJUPJ-TWGQIWQCSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 255.23, ALogP 1.6, HBA 3, HBD 3, PSA 95.08, QED 0.71
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2cccc(CN)c2)cn1
InChIKey: HXCACITXFCPZQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 627.64, ALogP 6.08, HBA 10, HBD 2, PSA 143.09, QED 0.21
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2
InChIKey: XSQOMVMDEZLPES-YFHOEESVSA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: QZZHKGKUPJYMSE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.95, QED 0.74
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1cccc(OCc2ccccc2)c1
InChIKey: ZBTTZULDZFWIHJ-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.42, ALogP 3.69, HBA 3, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): CCCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIKey: WJXQJYBWBJIRHX-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 1.98, HBA 7, HBD 2, PSA 89.64, QED 0.54
Compound (SMILES): N[C@H]1C[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-ZPMKUQPVSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)Nc3ccccc3)c(C)c1C2=O
InChIKey: MFWWESTXIIWKOU-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 = 1804 nM (pChEMBL 5.739999771118164)
Descriptors: MW 336.3, ALogP 2.91, HBA 6, HBD 1, PSA 102.41, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIKey: HTKJTOJMYNJWRV-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 2.23, HBA 7, HBD 2, PSA 89.64, QED 0.52
Compound (SMILES): OC[C@H]1OC[C@H](Oc2ccc(-c3ccccc3)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: BWSHYQOEMIRCAX-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 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.82, ALogP 1.23, HBA 6, HBD 4, PSA 99.38, QED 0.64
Compound (SMILES): CC(c1nc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)no1)c1cccc2ccccc12
InChIKey: VFCXFKYDIGDTAK-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 420.47, ALogP 6.41, HBA 4, HBD 1, PSA 76.22, QED 0.36
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1N1CCOCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: HCQMQXKMJGQRCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 508.56, ALogP 2.68, HBA 11, HBD 2, PSA 137.21, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)[C@H](N)Cc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: QKMCPKRZJRABJT-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.59, ALogP 3.48, HBA 7, HBD 3, PSA 109.81, QED 0.31
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)O[C@H]3CN4CCC3CC4)CCc3ccccc32)cc1
InChIKey: OQDFIXOAMVDMRY-APMKENDMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 693.85, ALogP 3.64, HBA 9, HBD 6, PSA 156.02, QED 0.09
Compound (SMILES): Fc1cc(Br)c2c(c1)C(c1c[nH]cn1)=CCO2
InChIKey: HHFAPDDATYDLOL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 295.11, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.88
Compound (SMILES): O=C(CN1CCN([C@H]2CC[C@@H](c3ccccc3)CC2)CC1)c1cccnc1
InChIKey: WHYADALJKNTRHO-GRGXKFILSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 363.51, ALogP 3.61, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1N)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: DEJFXIGAUIHDSN-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 438.47, ALogP 2.42, HBA 10, HBD 3, PSA 150.76, QED 0.44
Compound (SMILES): COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1OC
InChIKey: AISJJTKRGVBWLB-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.96, ALogP 2.81, HBA 9, HBD 1, PSA 92.31, QED 0.41
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=C3C(=O)NNC3=O)cc2)n1
InChIKey: DIXANBUQGRVDHA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 using biotinylated poly-GluTyr (4:1) as susbtrate measured for 1 hr by ELISA method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.4, ALogP -0.18, HBA 8, HBD 4, PSA 154.54, QED 0.52
Compound (SMILES): O=P1(O)Oc2c(-c3ccc(F)cc3)cc3ccccc3c2-c2c(c(-c3ccc(F)cc3)cc3ccccc23)O1
InChIKey: OBMORTVUTVVINK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 536.47, ALogP 9.14, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O.Cl
InChIKey: XGIQBUNWFCCMAS-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of His-tagged human PD-L1 preincubated for 60 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(C(C)(C)C)cc4)cc4ccccc4c2-3)cc1
InChIKey: NLMLOSHPJMFGTF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 612.71, ALogP 11.46, HBA 3, HBD 1, PSA 55.76, QED 0.2
Compound (SMILES): COc1ccc(C[C@@H](C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccc4)s3)nn2)cc1
InChIKey: QHHKXYPPDICVAU-FQEVSTJZSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.6, ALogP 2.78, HBA 9, HBD 3, PSA 135.44, QED 0.22
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: DPNNYGQHNWYCGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.03, ALogP 6.31, HBA 6, HBD 2, PSA 92.67, QED 0.19
Compound (SMILES): CN1CCN(CCCCCCCn2c3c(c4ccccc42)C(=O)NCCC3)CC1
InChIKey: OLRAFKZPLVZDFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 396.58, ALogP 3.52, HBA 4, HBD 1, PSA 40.51, QED 0.69
Compound (SMILES): N#Cc1ncc(Nc2ncc3c(ccc(=O)n3CC(F)F)n2)cc1N[C@@H]1CCNC1
InChIKey: SIJZFZFUKHLAEE-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) preincubated with compound for 10 mins followed by ATP addition and measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 412.4, ALogP 1.84, HBA 9, HBD 3, PSA 120.55, QED 0.56
Compound (SMILES): CCOC(=O)CN1CCN(C(=O)c2cc3c(s2)C(=O)c2c(C)noc2C3=O)CC1
InChIKey: SDFQEZHLCJILET-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 = 109.95 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.44, ALogP 1.14, HBA 9, HBD 0, PSA 110.02, QED 0.58
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cccs3)cc2C1=Cc1ncc[nH]1
InChIKey: ATWPATIHUDGDIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 336.38, ALogP 3.22, HBA 4, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=S)NCc4ccccc4)cc3)no2)C1
InChIKey: NQUXCVQVERPGEC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 529.69, ALogP 6.13, HBA 5, HBD 2, PSA 66.22, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(F)nc4)cn(C)c3c2)cc1C#Cc1cnc2[nH]ccc2c1
InChIKey: MJTSNJPUOXYBQX-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 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 499.55, ALogP 6.22, HBA 4, HBD 2, PSA 75.6, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C)cc3)nc(NN)n2)cc1
InChIKey: OFJQEMHFEFSOPR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 306.37, ALogP 3.41, HBA 5, HBD 2, PSA 73.06, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4csc(O)n4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: HZZCZFBQVJHDMH-WNSGWSRRSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 689.65, ALogP -0.82, HBA 18, HBD 7, PSA 234.38, QED 0.11
Compound (SMILES): COC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1
InChIKey: GKFRPVHURVWIGJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 395.53, ALogP 4.94, HBA 6, HBD 0, PSA 57.01, QED 0.44
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: NHJOOSJFVMIZHS-ATVHPVEESA-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 314.34, ALogP 3.74, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1N1CC(c2nc3ccccc3n2C)CC1=O
InChIKey: JGWBPZNKQZZEHZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 428.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.83, ALogP 4.06, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CC(C)C[C@@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: BEWRVZZHISITDQ-LSDHHAIUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin)
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 326.38, ALogP 2.32, HBA 3, HBD 3, PSA 106.41, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1
InChIKey: LTEOAXVFLCXKFR-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 = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 437.55, ALogP 3.29, HBA 8, HBD 2, PSA 96.68, QED 0.59
Compound (SMILES): N.N.O=[P@]1(S)OC[C@H]2O[C@@H]3[C@H](F)[C@@H]2O[P@](=O)(S)OC[C@H]2O[C@H]([C@H](F)[C@@H]2O1)n1cnc2c(ncnc21)NC/C=C/CNc1ncnc2c1ncn23
InChIKey: HGYDKGHNNZBHIY-VOVGHYLJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to recombinant human wild type STING expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by Surface plasmon resonance analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 746.61, ALogP 3.42, HBA 18, HBD 4, PSA 200.78, QED 0.12
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1
InChIKey: JQGDYXUEGGELJY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 563.62, ALogP 3.09, HBA 8, HBD 4, PSA 154.75, QED 0.19
Compound (SMILES): N#Cc1cccc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c1
InChIKey: LEZLPUSBDAMTMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.43, ALogP 3.48, HBA 6, HBD 1, PSA 100.67, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(F)nc4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: IFEKBLCQAISMRM-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 500.54, ALogP 5.38, HBA 6, HBD 1, PSA 77.11, QED 0.26
Compound (SMILES): COc1cccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)c1
InChIKey: DKMMYEVMTJLJDA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.56, ALogP 4.82, HBA 5, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): CC(=O)Nc1ccccc1CNc1nc(OC2CCN(C)CC2)nc2c(C(C)C)cnn12
InChIKey: UMCVHHHRVMNEFN-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.55, ALogP 3.29, HBA 8, HBD 2, PSA 96.68, QED 0.59
Compound (SMILES): O=C(CN1CCN([C@H]2CC[C@H](c3ccccc3)CC2)CC1)c1ccco1
InChIKey: WHGXRYRGQYWFRP-MXVIHJGJSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 352.48, ALogP 3.81, HBA 4, HBD 0, PSA 36.69, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)c1cn(CC(=O)NCCc2ccc(Cl)cc2)c2cc(N3CCOCC3)ccc2c1=O
InChIKey: PAWACGFPTSUTDS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 559.07, ALogP 4.41, HBA 6, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): CCCC(=O)N(c1c(C)cccc1CC)C1CCN(CCc2ccccc2)CC1
InChIKey: BGARZDBEQHBQKX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 392.59, ALogP 5.4, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1cc(NCc2ccc(NC(C)=O)cc2)n2ncc(C(C)C)c2n1
InChIKey: HLSOKPIRBWPIEF-KRWDZBQOSA-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 = 129.65 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.52, ALogP 3.61, HBA 7, HBD 4, PSA 103.58, QED 0.43
Compound (SMILES): CC(C)C[C@H](C(N)=O)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: RULYMXTUXOPDIG-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 337.41, ALogP 0.66, HBA 6, HBD 2, PSA 133.96, QED 0.8
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN1C[C@H](O)C[C@H]1C(=O)O
InChIKey: QKVZTRULKFABML-YKSBVNFPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 113.23 nM (pChEMBL 6.949999809265137)
Descriptors: MW 461.51, ALogP 3.91, HBA 6, HBD 2, PSA 96.3, QED 0.41
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: WGRXXFWDYWJRFN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.53, ALogP 5.82, HBA 3, HBD 2, PSA 73.91, QED 0.42
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: ZHMVDPCZGLISFO-HXUWFJFHSA-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 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.86, ALogP 3.74, HBA 4, HBD 2, PSA 88.52, QED 0.59
Compound (SMILES): O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(Br)c(Br)cc2[nH]1
InChIKey: XZRLRBIWNWBCPX-XONQAIMGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) incubated for 70 mins by HT universal chemiluminescent assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 718.53, ALogP 8.53, HBA 4, HBD 1, PSA 61.46, QED 0.22
Compound (SMILES): Cc1noc(C)c1-c1oc2ncnc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c2c1-c1cccc(N)c1
InChIKey: ONSDDNVWDBZUJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.62, ALogP 7.08, HBA 10, HBD 2, PSA 151.3, QED 0.18
Compound (SMILES): COCCOc1ccc(N2CCN(C(=O)Cn3cc(C(=O)Nc4ccccc4C)c(=O)c4ccc(C(F)(F)F)cc43)CC2)cc1
InChIKey: MEVZPIAIINSBNV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 622.64, ALogP 4.96, HBA 7, HBD 1, PSA 93.11, QED 0.27
Compound (SMILES): CN(C)Cc1ccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)cc1
InChIKey: PWNYLFPOEAFAPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 655.69, ALogP 6.69, HBA 10, HBD 1, PSA 120.31, QED 0.18
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(OCc2cccnc2)cc1
InChIKey: HBMNZKVNAIGIJX-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 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JEUYMDDQIUARMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 499.55, ALogP 4.51, HBA 9, HBD 2, PSA 124.74, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2ccc(O[C@H]3CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIKey: AAODARYIOSTZNF-IVDHNXQLSA-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 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 405.83, ALogP 1.1, HBA 7, HBD 4, PSA 123.17, QED 0.6
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4cc5n(n4)CCOC5)c3)n2)C1
InChIKey: AEELJIKVLDJGFM-NPJCXYKHSA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.58, ALogP 4.47, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1
InChIKey: MADYFWLZXYMNQZ-XNTDXEJSSA-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 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 389.46, ALogP 2.23, HBA 6, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4Cl)c3n1)CN(C)CC2
InChIKey: SGFXZACBHDFTEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 476.97, ALogP 3.82, HBA 8, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): CCCCCC(=O)N(c1cccc(OC)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: YVPLSDOYDTVHIL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 2259 nM (pChEMBL 5.650000095367432)
Descriptors: MW 408.59, ALogP 5.32, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): Cc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCCOC1
InChIKey: IUIMXKRFPHOPLB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 458.2, ALogP 3.63, HBA 5, HBD 1, PSA 42.32, QED 0.75
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCOCCOc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: ZBNZALDWSNPCEW-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 396.42, ALogP 2.95, HBA 6, HBD 0, PSA 59.26, QED 0.62
Compound (SMILES): O=C(CSc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccc2c(c1)OCO2
InChIKey: YYBWTWPFJKTODK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.48, ALogP 3.46, HBA 8, HBD 1, PSA 99.37, QED 0.44
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2ccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)cc2)CC1
InChIKey: XFOONFRMTLLSTQ-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 = 23.53 nM (pChEMBL 7.630000114440918)
Descriptors: MW 534.67, ALogP 3.65, HBA 9, HBD 3, PSA 125.78, QED 0.4
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cc(OCc4ccc5c(c4)CN(C)C5=O)ccc3F)n2)C1
InChIKey: OEOCKHFVALTDJZ-QHCPKHFHSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 537.6, ALogP 4.88, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): Cc1ccc(CC(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KBHOPKBWRRIZJM-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 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 450.59, ALogP 5.05, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): Cc1cccc(N2CC(c3nc4ccccc4n3C)CC2=O)c1Cl
InChIKey: SRRAAFHPQGXJBL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 1176.2 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.83, ALogP 4.06, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): O=P1(O)Oc2c(-c3ccoc3)cc3ccccc3c2-c2c(c(-c3ccoc3)cc3ccccc23)O1
InChIKey: RNOJMGSJIOXDMK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.41, ALogP 8.05, HBA 5, HBD 1, PSA 82.04, QED 0.25
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-KMLKFPRHSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.53, ALogP 2.38, HBA 5, HBD 3, PSA 77.59, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccccc1F
InChIKey: DZQDWUHFJHYATN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.44, ALogP 4.79, HBA 2, HBD 3, PSA 56.92, QED 0.47
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: JLERILKSRYWQAE-QPXUXIHVSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 526.66, ALogP 1.09, HBA 6, HBD 4, PSA 141.83, QED 0.35
Compound (SMILES): Cc1c(Cl)cccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: NSVVAOFXCGGNPB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.86, ALogP 4.56, HBA 5, HBD 1, PSA 51.85, QED 0.75
Compound (SMILES): Fc1ccc(CCNCc2ccccc2OCc2ccc(F)cc2)cc1
InChIKey: HMUILGXSBHGLJA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of TRPV6 (unknown origin) transfected in HEK293 cells assessed as reduction in TRPV6-induced Cd2+ influx
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.41, ALogP 4.88, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): CC(c1ncc(-c2ccc(-c3ccc(C(=O)O)s3)cc2)o1)c1cccc2ccccc12
InChIKey: MFIHQLVQKWLJFX-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 425.51, ALogP 7.07, HBA 4, HBD 1, PSA 63.33, QED 0.33
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)O[C@@H]2CCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: MVHSLDBDBCMMLB-PALZRKOSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 796.92, ALogP 5.31, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n([C@@H](C)c4ccccc4)c3n1)CN(C)CC2
InChIKey: AWUMRSIFUUBLNA-INIZCTEOSA-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 = 16.93 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.55, ALogP 3.72, HBA 8, HBD 2, PSA 98.3, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: ZFBKQDPIMPQLLI-XGICHPGQSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.36, ALogP 1.15, HBA 4, HBD 2, PSA 95.16, QED 0.83
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)Nc1c[nH]nn1
InChIKey: JXZCTFJLEZQTRJ-AYBZRNKSSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 596.61, ALogP -0.77, HBA 11, HBD 6, PSA 245.88, QED 0.13
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(C(=O)NCCn3cc(CCC[N+]4=C(/C=C/C5=C6Oc7cc(OC(=O)C8CC8)ccc7C=C6CCC5)C(C)(C)c5ccccc54)nn3)c2)c1.[I-]
InChIKey: SJOZFXONOKPEIY-QDDHFQMKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 5 mins followed by substrate addition and measured immediately by Ellmans method
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1032.28
Compound (SMILES): Cc1cc(Cl)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: QXDJAGKQYJREHU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.86, ALogP 4.56, HBA 5, HBD 1, PSA 51.85, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(s2)C(=O)c2c(C)noc2C3=O)cc1
InChIKey: KWDJEDAFTRNVMD-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 396.42, ALogP 2.8, HBA 7, HBD 1, PSA 98.5, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: INYQOLJCRBPWGX-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 462.94, ALogP 3.27, HBA 7, HBD 2, PSA 89.64, QED 0.41
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCN1CCN(CCc2ccccc2)CC1
InChIKey: WKNUFONURZDGJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 416.57, ALogP 3.18, HBA 4, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): O=C1C(=O)N(CN2CCN(c3cc(=O)[nH]c4ccc(F)cc34)CC2)c2ccccc21
InChIKey: WPKHXSUHQUDEEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 63.77 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.42, ALogP 1.98, HBA 5, HBD 1, PSA 76.72, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccccc4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: KOQDOGXRGBAJGX-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 481.56, ALogP 5.85, HBA 5, HBD 1, PSA 64.22, QED 0.32
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C(C)(O)C(F)(F)F)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: UCFSRVSSTHWFNE-BBMPLOMVSA-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 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.54, ALogP 4.82, HBA 6, HBD 2, PSA 82.62, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)n2ccc3cc(Br)cnc32)cc1
InChIKey: HUMCQFQTVIIPAW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 370.21, ALogP 3.61, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)N3CCSCC3)cc1C2=O
InChIKey: UDTYXYVYIMFUIN-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 = 283.18 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.41, ALogP 2.01, HBA 7, HBD 0, PSA 80.48, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2cccc(Br)c2)n(C)c1=O
InChIKey: ZTLIULOWYAVISU-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.39, ALogP 3.38, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)NCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1CN2CCC1CC2
InChIKey: AOWQUSXFAHEKKS-IIGFPRLYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 759.9, ALogP 5.56, HBA 9, HBD 6, PSA 165.25, QED 0.07