lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCCCCCCCCNC(=O)COc1cc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(CC(F)F)C3)cn2)ccc1F
InChIKey: KMCYCRXXYLEWMX-QNGWXLTQSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to CM5 chip-immobilizes NSD2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 724.88, ALogP 5.58, HBA 11, HBD 4, PSA 176.12, QED 0.08
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)cc1Cl
InChIKey: IDITVRKSGRKWMF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 22.16 nM (pChEMBL 7.650000095367432)
Descriptors: MW 498.42, ALogP 5.15, HBA 7, HBD 3, PSA 85.42, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)nc1
InChIKey: MYVPVILASBKQIR-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.84, ALogP 5.51, HBA 3, HBD 2, PSA 79.29, QED 0.47
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2ccncc2)c(Cl)c1Cl
InChIKey: LVQYJCMRKMNVLP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.27, ALogP 3.96, HBA 4, HBD 3, PSA 110.1, QED 0.56
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(N3CCOCC3)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: AUWLZEULJAQQIY-BWAHOGKJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 536.8 nM (pChEMBL 6.269999980926514)
Descriptors: MW 433.51, ALogP 5.23, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CCc1ccc(NC(=O)CNS(=O)(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: ZLHLWRSVYPZIFD-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.47, ALogP 4.54, HBA 6, HBD 2, PSA 110.28, QED 0.32
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: SBMIPDPSQSIKSX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.57, ALogP 5.1, HBA 4, HBD 2, PSA 95.58, QED 0.38
Compound (SMILES): O=C(CCCCn1c2cc(Br)ccc2c2[nH]c(=O)c3ccccc3c21)NO
InChIKey: FFEHLUFGEXLJSO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 428.29, ALogP 4.07, HBA 4, HBD 3, PSA 87.12, QED 0.25
Compound (SMILES): Cn1cc(-c2ccnc(NCCc3ccncc3)n2)cn1
InChIKey: BTPIVHIJKDFJRN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 280.33, ALogP 1.93, HBA 6, HBD 1, PSA 68.52, QED 0.77
Compound (SMILES): O=C(O)c1ccc(Cn2sc3ccccc3c2=O)cc1
InChIKey: MTHLHNXONOGHBP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 285.32, ALogP 2.81, HBA 4, HBD 1, PSA 59.3, QED 0.8
Compound (SMILES): Cc1cc(N2CC3CCCCC3C2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: AKLRBQYEMCHIOU-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 465.49, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): C[C@@H](c1ccnnc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: LREWZIFCQFUBBA-WCBMZHEXSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 286.28, ALogP 1.21, HBA 4, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): FC(F)(F)c1ccc2c(c1)CC(=S)N2
InChIKey: PTGWFZMTOJZNBV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 217.21, ALogP 3, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(NCC4CCN(C(=O)C5CC5)CC4)nc3c2)CC1
InChIKey: REEREARUUXVFBF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 499.59, ALogP 2.76, HBA 6, HBD 2, PSA 107.63, QED 0.61
Compound (SMILES): COc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: KXMFXWNMJPPDEO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: VHSVUMBZCLBMNY-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(CCC(=O)NNC(=O)CCl)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: AMPVQJMEGHOCAA-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 494.98, ALogP 3.61, HBA 4, HBD 4, PSA 116.4, QED 0.28
Compound (SMILES): O=C1C[C@H]2CCCN2C(=O)c2cncc(c2)CCCCCCCOC(=O)[C@@H](Cc2ccc(Cl)cc2)N1
InChIKey: NQDIZVUBEKEURQ-JWQCQUIFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.05, ALogP 4.51, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C4=NCCO4)c3c2)cc1OC
InChIKey: DKDVNJVTIAZUDA-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 21.54 nM (pChEMBL 7.670000076293945)
Descriptors: MW 323.35, ALogP 3.02, HBA 5, HBD 1, PSA 68.73, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)cc1
InChIKey: IGEZTZXKXVYDPI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 65.36 nM (pChEMBL 7.179999828338623)
Descriptors: MW 431.5, ALogP 1.98, HBA 6, HBD 2, PSA 88.48, QED 0.56
Compound (SMILES): CN1Cc2cc(NC(=O)NCC3CCOCC3)ccc2-c2ccc3ccccc3c21
InChIKey: QIUQQUYIIHTBDN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 401.51, ALogP 5, HBA 3, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): CC(O)C#Cc1ccc2[nH]c(C(C)(C)C)c(-c3ccnc(N)n3)c2c1
InChIKey: REXWQOFFJYSZKD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.42, ALogP 3.24, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QINAXTDOZGVHAX-YADHBBJMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.53, ALogP 3.68, HBA 5, HBD 2, PSA 74.69, QED 0.62
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc(-c6cccnc6)c[nH]5)c4c3)c2)C1
InChIKey: HKVHHJRVMMLHLM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 457.49, ALogP 4.92, HBA 5, HBD 2, PSA 86.38, QED 0.39
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCC(=O)Nc6ccc(F)cc6)CC5)C4)ccc23)c1
InChIKey: IXNCZNIPWZKHKX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 716.32, ALogP 7.22, HBA 6, HBD 3, PSA 101.62, QED 0.15
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(-c4ccc(O)cc4)cc23)n1
InChIKey: KSWSGGMVIYQTLJ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 302.34, ALogP 3.58, HBA 4, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: KUQJZPCVPXXFKL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 735.85, ALogP 3.89, HBA 12, HBD 4, PSA 191.75, QED 0.05
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(O)C3(CC2)CC3)n1)C(F)(F)F
InChIKey: MAVVWNLFQCITGD-KQUALDNSSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 443.37, ALogP 4.21, HBA 6, HBD 3, PSA 82.96, QED 0.59
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)n1Cc1cccc(F)c1)c1cccc(Cl)c1
InChIKey: JCKHMPLITBQOPJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 516.45, ALogP 7.19, HBA 6, HBD 0, PSA 58.68, QED 0.2
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1cc(F)c(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: RKMGYDRDBCWJAD-AJTFRIOCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.49, ALogP 5.4, HBA 4, HBD 1, PSA 41.93, QED 0.36
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(NC(N)=O)cnc21
InChIKey: GTJBEEYAZPGQOI-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 354.37, ALogP 1.52, HBA 6, HBD 5, PSA 162.28, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)NCCN)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: RNPGENRQVQTYTK-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.49, ALogP 3.72, HBA 3, HBD 4, PSA 96.25, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCOCC4)CC3)nc2n1C1CCCC1
InChIKey: FAQSFEKNQHOMNB-WGSAOQKQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 454.62, ALogP 3.74, HBA 7, HBD 2, PSA 84.31, QED 0.69
Compound (SMILES): Cc1cn(C2CC2)c(=O)c2nn(C)c(Cc3ccc(C(F)(F)F)nc3)c12
InChIKey: ZWLIXFSAZKTXEN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.36, ALogP 3.38, HBA 5, HBD 0, PSA 52.71, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCC4)CC5=O)n3)nc2)CC1
InChIKey: BXDQXBJOHYXFPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 474.54, ALogP 4.06, HBA 8, HBD 1, PSA 83.48, QED 0.61
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1ccc(F)c(Cl)c1)C(F)(F)F
InChIKey: HVZWVMAJSQXRND-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.77, ALogP 3.66, HBA 5, HBD 1, PSA 60.05, QED 0.66
Compound (SMILES): COc1ccc2nc(-c3cc(C)cc4cnc(OC)nc34)sc2c1
InChIKey: SNDKLNXEXSKUGX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 89.36 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.4, ALogP 4.23, HBA 6, HBD 0, PSA 57.13, QED 0.56
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2nnn[nH]2)c1
InChIKey: QZKNBSUUSMSRJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 245.24, ALogP 0.58, HBA 5, HBD 2, PSA 100.63, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(CCO)CC5)s4)cc3OC)nc2N1C1CCCCC1
InChIKey: DKQMTNCGDPPIHP-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 621.81, ALogP 3.75, HBA 12, HBD 2, PSA 123.08, QED 0.34
Compound (SMILES): CC(C)[C@@H]1CCN1Cc1cc2cnc(NC(=O)c3ccc4nncn4c3)cc2[nH]1
InChIKey: WVMVURCRCOOPSV-SFHVURJKSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) preincubated with compound for 1 hr followed by alpha-bead addition and measured after 30 mins under dark condition by Alphascreen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.46, ALogP 3.09, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1cc2ccccc2o1)C1CCS(=O)(=O)C1
InChIKey: XEJBVNSIUOSMSI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 16180 nM (pChEMBL 4.789999961853027)
Descriptors: MW 422.85, ALogP 2.98, HBA 8, HBD 0, PSA 119.44, QED 0.35
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cncc3cn[nH]c23)C1
InChIKey: DORGGWQKDSZIDO-KSFYIVLOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.66, ALogP 4.32, HBA 7, HBD 2, PSA 107.11, QED 0.39
Compound (SMILES): CN1CCC(Oc2cc(CC(=O)O)ccc2Cc2ccccc2)CC1
InChIKey: QUMYEMSXTJGDRB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 339.44, ALogP 3.38, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): COCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: ZJZRFFWSPQADEE-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 9.87 nM (pChEMBL 8.010000228881836)
Descriptors: MW 293.34, ALogP 2.84, HBA 5, HBD 1, PSA 68.65, QED 0.83
Compound (SMILES): CN(C)C[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: SUEQEDMFPGKFSU-SFYZADRCSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 232.09
Compound (SMILES): Nc1cccc(S(=O)(=O)NC(=O)Nc2c(-c3ccc([N+](=O)[O-])cc3)ccc3c2CCC3)c1
InChIKey: DXTKJYBIAASLQO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 452.49, ALogP 3.84, HBA 6, HBD 3, PSA 144.43, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cnc(C(=O)N4CCNCC4)o3)s2)cc1
InChIKey: IIHQPBXFTMOXHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant pre-incubated for 15 mins by stopped-flow CO2-hydrase assay method
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 418.5, ALogP 1.76, HBA 7, HBD 2, PSA 118.53, QED 0.67
Compound (SMILES): Nc1ccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)cc1
InChIKey: UGKBFEWXKFBIOH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 4.02, HBA 4, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc(-c6ccco6)c(-c6ccco6)[nH]5)c4c3)c2)C1
InChIKey: IBNSKRQWXWVKDR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 512.52, ALogP 6.38, HBA 6, HBD 2, PSA 99.77, QED 0.27
Compound (SMILES): N#Cc1c(C2CCCC2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: YDMPZFYFQYRCNQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 345.86, ALogP 4.24, HBA 4, HBD 1, PSA 69.54, QED 0.66
Compound (SMILES): O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1CNc1nc(-c2ccccc2)cs1
InChIKey: NZASXHWKWYTDSA-HAHDFKILSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.59, ALogP 6.58, HBA 6, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccc(O)cc3)nc2C1=O
InChIKey: HYDFLFCILKGBRE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 266.26, ALogP 1.68, HBA 5, HBD 2, PSA 93.28, QED 0.82
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccn1C(C)C
InChIKey: SKABQIZUBRGUPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.23, HBA 5, HBD 2, PSA 72.08, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cnc4ccccn34)CC2)cc1
InChIKey: ODSDJOYQQUVEIN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 414.49, ALogP 1.53, HBA 7, HBD 0, PSA 84.22, QED 0.57
Compound (SMILES): CCc1nc(-c2cnc(N)c(C(F)(F)F)c2)c2ccc(C3(F)CCN(C)CC3)cn12
InChIKey: QMFKQMIDSODJHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 421.44, ALogP 4.45, HBA 5, HBD 1, PSA 59.45, QED 0.64
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: KCSFKXZMBYEXDI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 625.15, ALogP 5.44, HBA 7, HBD 5, PSA 140.03, QED 0.08
Compound (SMILES): COc1cc(F)cc(-c2c(C(=O)O)[nH]c3c2CCc2ccccc2-3)c1
InChIKey: GXKNZKURMXIXQQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 337.35, ALogP 4.29, HBA 2, HBD 2, PSA 62.32, QED 0.75
Compound (SMILES): CC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12
InChIKey: RTLRUOSYLFOFHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 2.2, HBA 3, HBD 1, PSA 45.33, QED 0.66
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: KTKHYIGPRVWPJO-CNLIBXRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 759.04, ALogP 4.88, HBA 9, HBD 6, PSA 166.81, QED 0.2
Compound (SMILES): CC(C)c1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: KAUICBYYEQGRGI-CYBMUJFWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.34, ALogP 1.75, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5cnc(-c6ccncc6)s5)C[C@H]4c4ccccc4)CC3)cnc21
InChIKey: ZMYWXEUJUJGECS-VPUSJEBWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 637.77, ALogP 3.55, HBA 10, HBD 1, PSA 126.45, QED 0.3
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: VVPCSXJAZDKGFZ-QVYRIUEQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 660.71, ALogP 7.88, HBA 7, HBD 2, PSA 69.45, QED 0.2
Compound (SMILES): COc1cc(OC(F)F)c2nc3c(n2c1)C[C@@H](C(C)(C)C)c1cc(C(=O)O)c(=O)[nH]c1-3
InChIKey: MSLFMAVVJSAXSP-GFCCVEGCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.41, ALogP 3.68, HBA 6, HBD 2, PSA 105.92, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCOCC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: PPJTWGUDXAAFQL-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 412.54, ALogP 4.95, HBA 4, HBD 2, PSA 53.18, QED 0.47
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12)C(O)CO
InChIKey: LYNCXNVANSOHRE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 404.22, ALogP 1.64, HBA 5, HBD 4, PSA 115.31, QED 0.53
Compound (SMILES): CCc1ncccc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: MUSXNJGKEWFBAV-CQSZACIVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 331.35, ALogP 1.59, HBA 4, HBD 3, PSA 105.31, QED 0.75
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)(C)C)cc2)sc1C(=O)O
InChIKey: IFOWYJIYHOUNEB-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 305.4, ALogP 4.24, HBA 4, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): O=C(c1nnc(N2CC[C@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: CSKZSTYDTFRCPP-NSHDSACASA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 338.43, ALogP 0.75, HBA 7, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2cc(NC(C)=O)ncc2Cl)[nH]1
InChIKey: UIEHLNLURCYEMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 639.14, ALogP 6.59, HBA 7, HBD 4, PSA 140.31, QED 0.14
Compound (SMILES): COC(=O)c1ccc(-n2cc(Cn3cc(OC)c(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)nn2)cc1
InChIKey: MHOUOITYEFLQHX-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 552.38, ALogP 3.83, HBA 11, HBD 0, PSA 118.95, QED 0.28
Compound (SMILES): O=C(CCSc1ccccn1)Nc1ccc(F)cc1
InChIKey: PYQLXNJYFICAGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 276.34, ALogP 3.34, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCC1CCCCC1
InChIKey: BGUZMUINLPKHHT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 634.95, ALogP 7.75, HBA 8, HBD 1, PSA 65.99, QED 0.24
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-YSGLAPRESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Activation of 26s proteosome (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CCNC(=S)NS(=O)(=O)c1ccc(NC(=O)CCSc2nc3cc(C)ccc3o2)cc1
InChIKey: PEEOGSKJTGSQLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 478.62, ALogP 3.43, HBA 7, HBD 3, PSA 113.33, QED 0.33
Compound (SMILES): Fc1ccc2[nH]cc(Nc3nc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4[nH]3)c2c1
InChIKey: FHOFXRPLTADIIQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 434.29, ALogP 6.22, HBA 2, HBD 3, PSA 56.5, QED 0.34
Compound (SMILES): CCn1c(=O)c2c(c(NC(=O)Nc3cccc(C(=O)O)c3)cn2-c2cnn(C(C)C)c2)c2ccccc21
InChIKey: PAAWLRGWGKJYOI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 826.4 nM (pChEMBL 6.079999923706055)
Descriptors: MW 498.54, ALogP 5.08, HBA 7, HBD 3, PSA 123.18, QED 0.3
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)C)ccc1C
InChIKey: WVLFOLCMTHKXSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 235.33, ALogP 3.57, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(C(=O)/C=C/CN(C)C)c1ccc(O[C@@H]2CC[C@@H](NC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)c(F)c1
InChIKey: PVXQEMODVSTNHS-RYBHKYGWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.18, ALogP 4.48, HBA 6, HBD 2, PSA 108.05, QED 0.38
Compound (SMILES): CNC1C=C(c2nc(N[C@H](C)C(F)(F)F)nc(N[C@H](C)C(F)(F)F)n2)CCC1
InChIKey: NQOAITMLXLRMPS-RUZZIDMASA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.38, ALogP 3.75, HBA 6, HBD 3, PSA 74.76, QED 0.62
Compound (SMILES): COc1cccc2cc(/C(C)=N/NC(N)=S)c(=O)oc12
InChIKey: AFYLLZVESCIINV-VIZOYTHASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi CRZ
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 291.33, ALogP 1.36, HBA 5, HBD 2, PSA 89.85, QED 0.38
Compound (SMILES): Cc1ccc(C(C)C)cc1OC(=O)N(C)Cc1cccc(Cl)c1
InChIKey: INIORBSOFKSCLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 331.84, ALogP 5.4, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)N3CCSCC3)n2n1
InChIKey: NGMZQQCRERVXKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 370.45, ALogP 2.96, HBA 5, HBD 0, PSA 50.5, QED 0.71
Compound (SMILES): CC[C@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIKey: ASUGUQWIHMTFJL-KRWDZBQOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 218.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.39, ALogP 3.28, HBA 5, HBD 3, PSA 95.59, QED 0.6
Compound (SMILES): Nc1nc(OCc2cccc(Oc3ccccc3)c2)c2nc[nH]c2n1
InChIKey: DNVKQDYKHMTRTC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.35, ALogP 3.31, HBA 6, HBD 2, PSA 98.94, QED 0.58
Compound (SMILES): COc1ccc(SSC(=S)N2CCC(O)CC2)cc1
InChIKey: AWSVQRMBQAUCTO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.49, ALogP 3.18, HBA 5, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(NCc4ccccn4)cccc23)cc1
InChIKey: MYGPRCQAMUXZLJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.55, ALogP 5.9, HBA 5, HBD 1, PSA 70.71, QED 0.35
Compound (SMILES): C[C@@H](C[C@H](F)Cn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: MMWFOKGNJUQOAA-JQWIXIFHSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 incubated for 48 hrs by LANCE Ultra sandwich assay
Measurement: EC50 = 0.786 nM (pChEMBL 9.109999656677246)
Descriptors: MW 572.44, ALogP 4.42, HBA 8, HBD 2, PSA 128.78, QED 0.3
Compound (SMILES): OCCOCCNc1cc(-c2ccc(C(F)(F)F)cc2)nc2c(-c3ccccc3)cnn12
InChIKey: LBNJYISYFVHXOR-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 50010 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.44, ALogP 4.5, HBA 6, HBD 2, PSA 71.68, QED 0.39
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3cc(F)ccc3[nH]2)CC1
InChIKey: OKSWSZSIEQWQNC-TXEJJXNPSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 341.39, ALogP 2.74, HBA 4, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): C/C(=N\Nc1nc(C)c[se]1)c1cccc(Cl)c1.Cl
InChIKey: RWSWMNNCFCMZLY-NSPIFIKESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate measured after 10 mins
Measurement: IC50 = 81.69 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.66
Compound (SMILES): COC(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: JMPDSLKXGABDNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 577.69, ALogP 5.78, HBA 9, HBD 2, PSA 120.6, QED 0.24
Compound (SMILES): CC(=O)N1CCc2c(n(CCCCCCCC(=O)NO)c3ccccc23)C1
InChIKey: FDGKGEQEBPUJBY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.48, ALogP 3.39, HBA 4, HBD 2, PSA 74.57, QED 0.42
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cc2c3c(c(N)nc2cn1)COC3
InChIKey: XNJLNVKDVJZVPD-CYBMUJFWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 495.47, ALogP 3.85, HBA 8, HBD 1, PSA 120.01, QED 0.44
Compound (SMILES): COc1ccc(-c2ccn[nH]2)cc1-n1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)nn1
InChIKey: MMEUQXOLTDJPED-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 464.43, ALogP 3.49, HBA 7, HBD 2, PSA 114.79, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccc(-c3cn(CCN4CCOCC4)nn3)cc12
InChIKey: LCIBGPXKFAIPOG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.49, ALogP 3.72, HBA 8, HBD 3, PSA 118.56, QED 0.36
Compound (SMILES): O=c1c(NCCc2ccc(Br)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: HJOGYXDVTNCAMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.68, ALogP 4.1, HBA 4, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCCCCNC1CCN2CC1
InChIKey: GQHMXILYEWUSAN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 427.55, ALogP 4.69, HBA 6, HBD 1, PSA 55.21, QED 0.44
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c3ccncc23)C1
InChIKey: MQKLMJAXCLGQKB-ORAYPTAESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.54, ALogP 3.76, HBA 7, HBD 2, PSA 114.1, QED 0.45
Compound (SMILES): COc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ncn1
InChIKey: WEFRYSHOZUJCDJ-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.5, ALogP 2.2, HBA 9, HBD 4, PSA 117.11, QED 0.58
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)n2ncc(-c3cnn(C)c3)c2n1
InChIKey: SKDYKBXMTXDHHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 404.48, ALogP 2.5, HBA 8, HBD 1, PSA 89.16, QED 0.56
Compound (SMILES): CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2cc(F)c(F)cc12)c1ccc2scnc2c1
InChIKey: XWPAASQQKIXZPO-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to monomeric HIV-1 NL4.3 capsid protein assessed as dissociation constant by SPR assay
Measurement: Kd = 266.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 540.54, ALogP 5.27, HBA 4, HBD 2, PSA 78.09, QED 0.28
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c(-c3ccc([N+](=O)[O-])cc3)ccc3c2CCC3)c1
InChIKey: SDGMDYJYWIQUGW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.52, ALogP 4.08, HBA 7, HBD 3, PSA 151.78, QED 0.35