lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
InChIKey: YGXSZSKCCFUFCG-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.03, ALogP 2.78, HBA 9, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: CXVSRMKXOCVSJS-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 442.56, ALogP 3.48, HBA 5, HBD 3, PSA 83.04, QED 0.39
Compound (SMILES): Cc1cc2ncnn2nc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: YKRPBFQIPHGRFC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.88, ALogP 1.39, HBA 8, HBD 0, PSA 98.28, QED 0.66
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)N1Cc2ccccc2C1
InChIKey: QOTSTOXUEPONQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 309.41, ALogP 4.04, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cccc(Cl)c1)C(=O)NC1CCCC1
InChIKey: LTXPNHQQRAQZIF-RVDMUPIBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.9, ALogP 3.11, HBA 4, HBD 1, PSA 87.03, QED 0.74
Compound (SMILES): NCC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: ARAWUKFPWQNTFG-IMVGXKCNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 423.95, ALogP 4.09, HBA 6, HBD 1, PSA 78.85, QED 0.68
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1cccc(C(F)(F)F)c1
InChIKey: GJKKMDMQDMYUQG-JKOKRWQUSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 384.31, ALogP 1.65, HBA 6, HBD 3, PSA 117.34, QED 0.72
Compound (SMILES): CC(C)CC=C1C(=O)NC(=O)NC1=O
InChIKey: RSGUVDCKRLIZIQ-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 196.21, ALogP 0.32, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c(OCC(=O)NC2CC2)cc1=O
InChIKey: FUDBCMSBGZWJJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.5, ALogP 4.01, HBA 6, HBD 2, PSA 89.79, QED 0.5
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccccc3)cn2)c1Cl
InChIKey: NTWSFXGTTYKQDU-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 9877 nM (pChEMBL 5)
Descriptors: MW 330.73, ALogP 2.59, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): Cc1nc2sc3c(N4CCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: ZJCYIAVSDWOZNQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 304.81, ALogP 3.72, HBA 5, HBD 0, PSA 41.91, QED 0.69
Compound (SMILES): CCC(Oc1cnc(-n2cc(C(=O)O)cn2)nc1)c1ccccc1
InChIKey: SMGQWJKBKXZBCT-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 324.34, ALogP 2.89, HBA 6, HBD 1, PSA 90.13, QED 0.75
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: BTJHNHKMMJBRLF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to CBL-B (unknown origin) assessed as dissociation constant
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.44, ALogP 3.92, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CP(C)(=O)c1cccc2c1CC1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)[C@@H]2N
InChIKey: JLWFMQUTLKHSNF-HXUWFJFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.04, ALogP 3.93, HBA 9, HBD 3, PSA 137.04, QED 0.43
Compound (SMILES): COc1ccccc1[C@H]1OCCCN(C(=O)N2CCC(CC(=O)O)CC2)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: LXTOPZNQSVXGNW-SSEXGKCCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 600.16, ALogP 5.85, HBA 5, HBD 1, PSA 99.62, QED 0.46
Compound (SMILES): Clc1ccc2c(c1)CC(NC1COC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: FEILYUZRMOWBBX-KTXPCHDKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.99, ALogP 3.88, HBA 7, HBD 1, PSA 74.09, QED 0.62
Compound (SMILES): CCOc1cc(C#Cc2ccc(OC)cc2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: FQVOGKGKMWEWDC-ILOCNQKGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 877.05, ALogP 6.77, HBA 8, HBD 4, PSA 153.32, QED 0.14
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NC1CCC(F)(F)CC1
InChIKey: NMEDXSLLWSVHCM-NTCAYCPXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.36, ALogP 3.86, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): CCC#CCn1cc(N(c2nc(C(N)=O)c(-c3ccc[nH]3)s2)C2CC2)cn1
InChIKey: FXSHFODFZATULA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 380.48, ALogP 3.15, HBA 6, HBD 2, PSA 92.83, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1
InChIKey: XKYQLVGVGDECLD-RZNTYIFUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.35, ALogP 3.96, HBA 4, HBD 4, PSA 111.8, QED 0.49
Compound (SMILES): CCCCNC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: AQYREUWBSWRJBY-NRFQWKTPSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human NEU1 expressed in HEK293 cells using 4-MUNANA as substrate preincubated with compound for 0.25 hrs followed by substrate addition and measured after 0.5 hrs by fluorescence based analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.39, ALogP -1.53, HBA 8, HBD 6, PSA 174.65, QED 0.26
Compound (SMILES): N#CCn1cc(N(c2nc(C(N)=O)c(-c3ccc[nH]3)s2)C2CC2)cn1
InChIKey: LSPKPPWVNQJSOA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.41, ALogP 2.26, HBA 7, HBD 2, PSA 116.62, QED 0.7
Compound (SMILES): CCCn1cc(N(c2nc(C(N)=O)c(-c3ccc[nH]3)s2)C2CC2)cn1
InChIKey: INWXXFUAZHQRQV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 356.46, ALogP 3.14, HBA 6, HBD 2, PSA 92.83, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4ccccc4Cl)CC3)cs2)cc1OC
InChIKey: KQGJGLKGDVQLLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 64850 nM (pChEMBL 4.190000057220459)
Descriptors: MW 429.97, ALogP 4.8, HBA 6, HBD 0, PSA 37.83, QED 0.56
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Cc3ccc(CC(F)(F)F)cc3)CC2)nn1
InChIKey: YHKXPAMIHRFVLD-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.38, ALogP 2.34, HBA 5, HBD 0, PSA 73.12, QED 0.8
Compound (SMILES): CCCCCC(=O)N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N[C@H](C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N2C1
InChIKey: HDBFFTYMERRCIX-PWDPXLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1204.44
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1cc(O)ccc1O
InChIKey: OQDBSBWOVCCUIM-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as aggregation inhibition ratio measured after 72 hrs by Thioflavin T based fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 297.27, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): COc1cc(N(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)[C@H]2C[C@H](c3ccn(C)n3)C2)c2ccnn2c1
InChIKey: ZYZIEYQSISIMCY-KESTWPANSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 641.61, ALogP 4.77, HBA 11, HBD 1, PSA 124.47, QED 0.25
Compound (SMILES): CC(=O)N(CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)OCc1ccc(C(C)C)cc1.N.N
InChIKey: PIWCAFGLNJBDQY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate in presence of NADPH by UV-visible spectrophotometry
Measurement: IC50 = 26460 nM (pChEMBL 4.579999923706055)
Descriptors: MW 474.32, ALogP 5.71, HBA 3, HBD 2, PSA 87.07, QED 0.36
Compound (SMILES): Cc1cc(-c2nc(Nc3cnn(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)ncc2F)ccc1CNC(=O)c1cn(C(C)(C)C)nn1
InChIKey: YJSLNCQHRATHFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured after 60 mins incubation by microtiter-plate reader
Measurement: IC50 = 298.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 886.01, ALogP 4.76, HBA 15, HBD 3, PSA 205.47, QED 0.15
Compound (SMILES): Cc1ccccc1CNC1=Nc2ccccc2NC12CCNCC2
InChIKey: MJJOJTVHORCBHJ-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWD1
Assay: Inhibition of Acetyl-CoA acetyltransferase (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.44, ALogP 3.36, HBA 4, HBD 3, PSA 48.45, QED 0.8
Compound (SMILES): CN(Cc1ccc(CN)cc1)Cc1cn(C)c2ccc(C(=O)NCCN3CCNCC3)cc12
InChIKey: FWXYNYOMIDCJMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 11590 nM (pChEMBL 4.940000057220459)
Descriptors: MW 448.62, ALogP 1.9, HBA 6, HBD 3, PSA 78.56, QED 0.47
Compound (SMILES): Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ncc(CNC3CCCC3)o2)c1
InChIKey: NXXDOYZQVAIETF-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 474.61, ALogP 4.52, HBA 6, HBD 3, PSA 88.42, QED 0.42
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2cc(C)c(CNC3CCCC3)s2)c1
InChIKey: LFLNUVXDLSHPLZ-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 502.73, ALogP 5.94, HBA 5, HBD 4, PSA 65.19, QED 0.29
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(Cl)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1
InChIKey: UOOGWERBQFOXKZ-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 629.03, ALogP 4.67, HBA 11, HBD 1, PSA 128.13, QED 0.27
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)N1CCN(C)CC1)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: SCNWGCGTYZBQKY-MJSKVDLXSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 390.48, ALogP 2.13, HBA 6, HBD 0, PSA 71.61, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: WCBVVSINIVEUCO-FBRDICCOSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal MDMX (23 to 111 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 1690.92
Compound (SMILES): COC(=O)/C=C/c1ccc(CN(C(=O)OC(C)(C)C)C2CC2c2ccc(F)cc2)cc1
InChIKey: CBHJAQSSOXSUFD-NTEUORMPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.5, ALogP 5.31, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: NQWIHILFCJBZCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 273.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 460.55, ALogP 6.1, HBA 4, HBD 3, PSA 79.04, QED 0.28
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: CRWVJSVREKYGOE-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 360.43, ALogP 3.56, HBA 4, HBD 0, PSA 51.54, QED 0.56
Compound (SMILES): Cc1cc(/C=C/c2ccc3c(c2)OCO3)ccc1NC(=O)NCC(C)C
InChIKey: SDXXLOBOULVLCZ-SNAWJCMRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 352.43, ALogP 4.67, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): CCN(Cc1ccccc1)Cc1cccc(OCc2ccccc2)c1
InChIKey: RKGBFKACRAKZJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.46, ALogP 5.29, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIKey: DKTUTBQEFKQWJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 547.54, ALogP 5.09, HBA 9, HBD 0, PSA 100.61, QED 0.28
Compound (SMILES): CC(Nc1ncnc2[nH]c(-c3ccccc3)cc12)C1CCOCC1
InChIKey: PFWONNPADCUPCL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.41, ALogP 3.85, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): Cc1nc2sc3c(N4CCCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: MDOMPPZSQONJQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 318.83, ALogP 4.11, HBA 5, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: ZUKWCIWMFFPFQL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.54, ALogP 4.9, HBA 5, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): Cc1cc(-c2ccnc3[nH]ccc23)ccc1NC(=O)[C@H](N)CC(C)C
InChIKey: MGVHVZYIXARPET-QGZVFWFLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 336.44, ALogP 3.85, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C)CC2)s1
InChIKey: SACPQRJYKMMRAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 377.5, ALogP 2.37, HBA 7, HBD 0, PSA 80.46, QED 0.7
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccncc2)s1)Cc1ccccc1
InChIKey: YCRFNVRKTBUATM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 365.5, ALogP 4.06, HBA 4, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(O)CNC(C)(C)C
InChIKey: KWNSERNFKZUVCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 279.42, ALogP 3.25, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(c1ccccc1)c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: HINYALNEOQZWPQ-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.41, ALogP 1.85, HBA 4, HBD 2, PSA 91.92, QED 0.84
Compound (SMILES): COC(=O)CN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: BIFUJCRKLGHSDA-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 = 369.15 nM (pChEMBL 6.429999828338623)
Descriptors: MW 440.9, ALogP 4.65, HBA 5, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(Cl)c(Cl)cc34)nn2)nc(N)n1
InChIKey: GZFKHHADHQMTGE-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 = 6316.5 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.34, ALogP 5, HBA 7, HBD 2, PSA 122.09, QED 0.38
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)nn2)CCN1C(=O)Cc1ccc(C2CC2)c(F)c1
InChIKey: VYRSQWBGNGDHPW-AWEZNQCLSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 379.44, ALogP 2.64, HBA 5, HBD 0, PSA 73.12, QED 0.82
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NCCCN(C)Cc3ccccc3)s2)cc1
InChIKey: WEWQRSXYASTVGL-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.54, ALogP 4.98, HBA 3, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCCN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: VLRKJLHBCPYEDK-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.57, ALogP 5.45, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: FYWNSODYJWGXTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 386.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 500.53, ALogP 5.66, HBA 6, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): COc1cc(Cl)ccc1CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: VUSYLFFTNGBYKU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 359.9, ALogP 5.78, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1
InChIKey: SPGWKNITNYHIGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured after 60 mins incubation by microtiter-plate reader
Measurement: IC50 = 95.51 nM (pChEMBL 7.019999980926514)
Descriptors: MW 837.94, ALogP 3.19, HBA 14, HBD 2, PSA 192.43, QED 0.2
Compound (SMILES): Cc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(c1)cc(C(=O)O)n2C
InChIKey: LLPLQIDXJPIHFF-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Fluorescence Polarization Anisotropy Competition Assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2)that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207 A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. For the FITC-BAK assay 2.5 uL compound is added to 47.5 μL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 μM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. For the FITC-Bim assay, compound is added to 40 uL of assay buffer containing protein, 15 minutes prior to addition of 10 μL of the FITC-Bim peptide, for a final DMSO concentration of 0.165% and a top concentration of 200 nM. A FITC-Bim peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 726.7, ALogP 9.31, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CCN(Cc1ccc(C(=O)OC)cc1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: HDNYFLUJCVELDT-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.61, ALogP 5.46, HBA 4, HBD 0, PSA 66.92, QED 0.28
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CCN(C(C)=O)CC1
InChIKey: KXODPSQLBUFDCE-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 472.51, ALogP 5.16, HBA 5, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4ccc(OC)c(OC)c4)cc3F)ncnc2cc1OC
InChIKey: OUDSEYHLKYANGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.59, ALogP 5.3, HBA 8, HBD 3, PSA 132.93, QED 0.22
Compound (SMILES): O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: PHQOLWOIWRSJNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 204.8 nM (pChEMBL 6.690000057220459)
Descriptors: MW 505.62, ALogP 6.64, HBA 5, HBD 3, PSA 91.93, QED 0.21
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: PMBNARITVGVQPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 456.9, ALogP 4.07, HBA 6, HBD 2, PSA 93.09, QED 0.55
Compound (SMILES): COc1c(OC[C@@H]2CCCO2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)ncnc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: MMTUXEFQPNXDMF-NAKRPHOHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.106 nM (pChEMBL 9.970000267028809)
Descriptors: MW 840.8, ALogP 9.63, HBA 10, HBD 1, PSA 130.17, QED 0.12
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccccc2)cnc1N
InChIKey: NMFOHKBBJRAXGJ-SUMWQHHRSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.44, ALogP 2.91, HBA 4, HBD 2, PSA 88.32, QED 0.81
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc(NC4CC4)ncn3)cc1-2)C(N)=O
InChIKey: AYINWNBNQXRZTB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 402.45, ALogP 3.53, HBA 6, HBD 2, PSA 99.36, QED 0.65
Compound (SMILES): COc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: YTKRRQHSQKYJAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 410.89, ALogP 1.69, HBA 8, HBD 0, PSA 94.62, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
InChIKey: GHLHXVJWSSJVOR-CPEWCRFESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 3459.74
Compound (SMILES): C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C1CCCCC1
InChIKey: WNKMREDHFUJIQM-ZXIXUEFNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 431.58, ALogP 1.9, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): Cc1ccc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)c(C)c1
InChIKey: FEACAFCQTMHHHH-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 465.58, ALogP 5.63, HBA 3, HBD 4, PSA 81.84, QED 0.21
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIKey: PENPGKFHSVULEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.43, ALogP 2.88, HBA 5, HBD 0, PSA 67.57, QED 0.69
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCC(=O)Nc4ccc(N5Cc6ccc(O)cc6OC5=O)cc4)c3C2=O)C(=O)N1
InChIKey: KLHUIDHIWSXXQJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to MIF in human A549 cells assessed as inhibition constant
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 611.61, ALogP 3.53, HBA 9, HBD 4, PSA 174.45, QED 0.21
Compound (SMILES): O=C(O)c1cn(-c2ncc(OCc3ccccc3)cn2)nc1Cl
InChIKey: AVQGFYCENTVEBD-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 2417 nM (pChEMBL 5.619999885559082)
Descriptors: MW 330.73, ALogP 2.59, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Cc3ccc(C4CC4)cc3)CC2)nn1
InChIKey: CXSADKGUEBUMLH-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 347.42, ALogP 2.12, HBA 5, HBD 0, PSA 73.12, QED 0.85
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)ccc1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: YZVZHUGURPCTIL-UZTOHYMASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 545.08, ALogP 4.91, HBA 5, HBD 2, PSA 107.38, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cn1
InChIKey: VDPFZWFJQJSXDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 449.53, ALogP 3.85, HBA 5, HBD 2, PSA 105.23, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Oc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: JSWMDCKRCYJPSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 796.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.45, ALogP 5.17, HBA 3, HBD 2, PSA 63.35, QED 0.48
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc3c(c2)CCCO3)CC1
InChIKey: GJNPGRIDUNVMRQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 412.52, ALogP 2.93, HBA 6, HBD 0, PSA 76.8, QED 0.66
Compound (SMILES): CCN1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CC4)nc3n2)CC1
InChIKey: ARSZNGRNYVLAKR-GOSISDBHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 441.58, ALogP 4.47, HBA 7, HBD 1, PSA 61.59, QED 0.48
Compound (SMILES): Cc1cc(/C(C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N\O)ccn1
InChIKey: MJSLGTDKVDKHMT-DCLFWYDYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](C(=O)OC[C@H]4O[C@@H](n5ccc(N)nc5=O)[C@H](O)[C@@H]4O)C3)s2)c1
InChIKey: ROXQWAMVKLEDKV-NDANEXJWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 758.9, ALogP 2.82, HBA 14, HBD 6, PSA 199.29, QED 0.11
Compound (SMILES): CC(C)NC1Cc2cc(C#N)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: RIGKAFAGGZDIEJ-CTTUZFCVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.57, ALogP 4.1, HBA 7, HBD 1, PSA 88.65, QED 0.64
Compound (SMILES): O=C(Oc1cc(OC(=O)N2CCCCC2)cc(C(O)CN2CCCCC2)c1)N1CCCCC1
InChIKey: BWDDGVMFEKGIRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 459.59, ALogP 4.18, HBA 6, HBD 1, PSA 82.55, QED 0.71
Compound (SMILES): Fc1ccc(-c2ccncc2-n2cncc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: RJOKBWLJZSVHKU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 by TR-FRET analysis
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 451.35, ALogP 6.78, HBA 3, HBD 0, PSA 30.71, QED 0.32
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(C)cc(C)n3)CC2)s1
InChIKey: PUJQCLATZBPGFR-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 368.51, ALogP 3.38, HBA 5, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(C)(C)O)c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1.Cl
InChIKey: LOGHNTJKDMHGJZ-IVFOJYRASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.67, ALogP 6.04, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2[C@@H]1CCN(c2c(C)cccc2C)C1
InChIKey: FJPDNUMBZULXGX-OAQYLSRUSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.55, ALogP 5.95, HBA 5, HBD 0, PSA 39.4, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: NZCRDUWAIQXBHE-LZHYKXBFSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 4186.72
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ncccn3)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: HWXFVUDJCSEUEI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.45, ALogP 2.51, HBA 8, HBD 2, PSA 118.61, QED 0.52
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](CC1CCCCC1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: PENQGNQYVASLFK-CSBSLDSDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 752.95, ALogP 6.09, HBA 7, HBD 4, PSA 144.09, QED 0.25