lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CNC(C)(CO)C(=O)O
InChIKey: YMYDEJCKLQRBRC-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 overexpressed in human HEK293T cells by flow cytometry analysis
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 608.69, ALogP 5.7, HBA 8, HBD 3, PSA 130.27, QED 0.19
Compound (SMILES): COc1cc(F)c(/N=N/c2c(F)cc(/C=C/C(=O)Nc3ccccc3N)cc2F)c(F)c1
InChIKey: UUTBHOGFLLZVCJ-VYKMNNOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.39, ALogP 5.9, HBA 5, HBD 2, PSA 89.07, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1
InChIKey: YWXBJFQOCTUOGO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.44, ALogP 4.57, HBA 5, HBD 0, PSA 57.01, QED 0.43
Compound (SMILES): O=C(c1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIKey: DQQKMMSUJDMZDQ-QNEJGDQOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 435 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 494.9, ALogP 7.78, HBA 4, HBD 0, PSA 49.96, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: IEISBXPRGXVDQW-HZKNJPMESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 4136.61
Compound (SMILES): O=c1[nH]c(=O)c2cc(N3CCCC3)ccc2[nH]1
InChIKey: KIPYVOJLTRVMML-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 231.25, ALogP 0.82, HBA 3, HBD 2, PSA 68.96, QED 0.76
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Br)cc3F)ccc2[nH]1
InChIKey: MFFXVIFPLTYPHM-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 564.24, ALogP 6.35, HBA 5, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): C[C@H](NC(=O)c1c2ccccc2nn1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: UOOPFLXEXMLZPW-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.9, ALogP 4.93, HBA 4, HBD 2, PSA 84.22, QED 0.45
Compound (SMILES): Cn1c(-c2cc3cccc(OCCn4ccnc4)c3n2CC2CC2)nc2cc3c(cc21)CCN(CC(N)CF)C3=O
InChIKey: SPYSMKILPZOVSD-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human recombinant PAD4 using TSTGGRQGSHH peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by RapidFire mass spectroscopy analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 555.66, ALogP 4.18, HBA 8, HBD 1, PSA 96.13, QED 0.28
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2cc3cc(Br)ccc3[nH]2)cc1
InChIKey: QIXOQYZVHSEOGB-RGVLZGJSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 385.27, ALogP 3.76, HBA 3, HBD 2, PSA 60.49, QED 0.53
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)c1=O
InChIKey: LPDDFWHQTKEHMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 5 mins by ELISA method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 426.48, ALogP 3.27, HBA 5, HBD 2, PSA 93.09, QED 0.49
Compound (SMILES): CC(=O)Nc1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: VWNRJPNXHGIHRN-WGOHONABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 542.64, ALogP 3.19, HBA 6, HBD 5, PSA 126.92, QED 0.34
Compound (SMILES): COc1ccccc1-c1cc(C(N)=O)c2ncnc(N[C@H]3CCCNC3)c2n1
InChIKey: WUZURRDVWZZSDI-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged full-length human HPK1 expressed in baculovirus infected Sf21 cells using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins in presence of ATP by ADP-glo assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 378.44, ALogP 1.96, HBA 7, HBD 3, PSA 115.05, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(Nc2cccc(S(C)(=O)=O)n2)c(-c2ccccn2)cn1
InChIKey: SHFUHQSXZWFPTI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (561 to 860 residues) (unknown origin) by HTRF assay
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 383.43, ALogP 2.64, HBA 7, HBD 2, PSA 113.94, QED 0.7
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2C(F)(F)F)cc1
InChIKey: MAQVPHXDRFQEOB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 673.65, ALogP 4.63, HBA 11, HBD 2, PSA 132.61, QED 0.17
Compound (SMILES): Oc1cccc(NCc2ccc(OCc3ccc(F)cc3)cc2O)c1
InChIKey: TZZBWHFPUSSOMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.37, ALogP 4.43, HBA 4, HBD 3, PSA 61.72, QED 0.62
Compound (SMILES): O=c1nc(N2CC[C@@H](F)C2)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: GPTUSHRRTGGGTD-CYBMUJFWSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 343.79, ALogP 3.59, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): Cc1nn(CCC[Se]CCn2nc(C)c(Cl)c2C)c(C)c1Cl
InChIKey: YAPASYRCSUFEAF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.24
Compound (SMILES): CC(C)(O)C(=O)N1CCc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2C1
InChIKey: YBZJHECNTDHGQY-CALCHBBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 492.55, ALogP 3.58, HBA 7, HBD 4, PSA 116.4, QED 0.5
Compound (SMILES): C=C(C)C(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: XOPUVJUOZTZTSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 2, PSA 98.74, QED 0.38
Compound (SMILES): COc1c(COc2ccc(CN3CCC(O)C3)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: UVTDWNGNLHAODV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 521.62, ALogP 5.35, HBA 7, HBD 1, PSA 87.84, QED 0.3
Compound (SMILES): CCOCCc1c(-c2ccc(N(CC)CC)nc2)c(=O)n(C)c2ccccc12
InChIKey: IHUHVLAPWCJIGR-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.5, ALogP 4.03, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: WKKKRYKOGQANCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 404.47, ALogP 4.11, HBA 5, HBD 1, PSA 67.7, QED 0.49
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C)CC4)cc3OC)c12
InChIKey: RECNBFDDEDLPMO-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.61, ALogP 2.63, HBA 10, HBD 3, PSA 127.24, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2cc3cccnc3[nH]2)cc1)N1CCOCC1
InChIKey: SBSCPNOOKRZFKO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 307.35, ALogP 2.7, HBA 3, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12
InChIKey: CMZZHUIIDATKFH-GXDHUFHOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 393.83, ALogP 4.01, HBA 5, HBD 1, PSA 84.12, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2Cc2cccc(F)c2)n(C)c1=O
InChIKey: CJXCENPNGBNJCT-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.35, ALogP 0.03, HBA 8, HBD 2, PSA 94.08, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2
InChIKey: BBEOJWWGPVRUFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 360.87, ALogP 3.81, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)OP(=O)(O)O
InChIKey: KTBHFKXUIQPWNG-YZJKAISGSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 by Western blot analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1382.55
Compound (SMILES): CN1C(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)cc2C1(C)C
InChIKey: SFBVXPNXIUWVAY-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 471.52, ALogP 3.74, HBA 9, HBD 3, PSA 129.3, QED 0.37
Compound (SMILES): COCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: UECUCZGTICHXRV-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 17840 nM (pChEMBL 4.75)
Descriptors: MW 417.51, ALogP 2.99, HBA 6, HBD 2, PSA 97.39, QED 0.55
Compound (SMILES): COc1cc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)cc(OC)c1
InChIKey: YHYZBGPKYJIYFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.45, ALogP 4.33, HBA 5, HBD 0, PSA 54.9, QED 0.65
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: XHFKRGILKWWXLR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor overexpressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP formation preincubated for 15 mins followed by PGE addition and measured after 30 mins by Eu-cAMP tracer based assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 493.49, ALogP 6.06, HBA 4, HBD 3, PSA 83.36, QED 0.31
Compound (SMILES): O=C(c1ccccc1)c1ccc(Nc2ncccc2C(=O)O)c(F)c1
InChIKey: VVUYHLGTULYOHI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 336.32, ALogP 3.89, HBA 4, HBD 2, PSA 79.29, QED 0.69
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2c(OC)ccc3cccnc23)cn1
InChIKey: GHJIZVUYBHILMD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 436.56, ALogP 4.21, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)c2)CC1
InChIKey: UUVYNLMSGYWFPY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 632.88, ALogP 5.78, HBA 8, HBD 2, PSA 99.69, QED 0.2
Compound (SMILES): N[C@H](CCO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: YDUARCTVIXNWGZ-GFCCVEGCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 378.8, ALogP 2.03, HBA 8, HBD 2, PSA 111.97, QED 0.65
Compound (SMILES): CC1CCCN(Cc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)C1
InChIKey: LZGUCDKPSIWKBQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 430.51, ALogP 2.5, HBA 7, HBD 1, PSA 84.01, QED 0.53
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)sc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: OJJYLDPZLUDPFY-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 602.54, ALogP 6.87, HBA 6, HBD 2, PSA 100.31, QED 0.2
Compound (SMILES): Cc1cc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)ccc1NC(=O)CN(C)C
InChIKey: RTEYXZDVDDRCNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 483.58, ALogP 4.36, HBA 8, HBD 3, PSA 104.3, QED 0.37
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccnc3Cl)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: OIQFSVUHTUUCGO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.72, ALogP 4.76, HBA 6, HBD 2, PSA 97.11, QED 0.41
Compound (SMILES): COc1ccc(NC2=C([N+](=O)[O-])C3(NN2)C(=O)Nc2ccccc23)cc1
InChIKey: SBIJNJYRUWTSOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 34670 nM (pChEMBL 4.460000038146973)
Descriptors: MW 353.34, ALogP 1.51, HBA 7, HBD 4, PSA 117.56, QED 0.49
Compound (SMILES): COc1ccc(-n2nnc3cnc(Nc4ccc(N)c(C)c4)nc32)cc1
InChIKey: QFBPGHGSKMFUDY-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human recombinant GCN2 using eIF2alpha as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.38, ALogP 2.85, HBA 8, HBD 2, PSA 103.77, QED 0.55
Compound (SMILES): Cn1cc(CCNc2ccc([N+](=O)[O-])cc2C(=O)O)c2c(Cl)cccc21
InChIKey: GVDFEEWXDDADBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 373.8, ALogP 4.09, HBA 5, HBD 2, PSA 97.4, QED 0.5
Compound (SMILES): O=C1NC(Nc2cccnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QVLJVHWQAKYGQI-MLPAPPSSSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.37, ALogP 2.63, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCC(=O)NCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: HMDHQASFVBNFMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 3432 nM (pChEMBL 5.460000038146973)
Descriptors: MW 943.03, ALogP 2.14, HBA 17, HBD 5, PSA 255.32, QED 0.05
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(Br)cc2Br)CC1
InChIKey: DRGFAWLVGCPPFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8848 nM (pChEMBL 5.050000190734863)
Descriptors: MW 597.31, ALogP 5.3, HBA 4, HBD 2, PSA 81.33, QED 0.33
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3cc(OCC(=O)O)ccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21
InChIKey: XANGVXMATHWHJL-JBACZVJFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.59, ALogP 3.09, HBA 6, HBD 3, PSA 138.03, QED 0.46
Compound (SMILES): Cc1ccc(/N=N/c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)cc1
InChIKey: ZVWYOGGBJPAVTG-ZQHSETAFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 435 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.93, ALogP 7.07, HBA 4, HBD 0, PSA 49.96, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)CSc1ncc2c(n1)-c1ccsc1CC2
InChIKey: YAJIYFCAESQMRI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as p38alpha MAPK phosphopeptide dephosphorylation using phosphopeptide as substrate incubated for 15 mins followed by substrate addition by malachite green dye based analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.47, ALogP 4.01, HBA 5, HBD 0, PSA 42.85, QED 0.63
Compound (SMILES): O=C(Cc1ccccn1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: PBZGUEQOUMLPGS-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 390.37, ALogP 2.13, HBA 5, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): Cc1cc([C@@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@H](C)c2ccc(-c3scnc3C#CCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)C(C)C)on1
InChIKey: WUYXNOSTUQQLBT-GYEGXUAJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Induction of HiBit-tagged BRD4 degradation in human A549 cells incubated for 4 to 24 hrs by luminescence based Nano-Glo assay
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 1050.7
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1cccc2c1CC(=O)N2
InChIKey: WKTFIPIFUJHAQD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.37, ALogP 2.67, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3cncnc3)cc21
InChIKey: CECIRGDICFEPEI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 401.54, ALogP 2.69, HBA 5, HBD 1, PSA 80.12, QED 0.63
Compound (SMILES): COc1cc(O)cc2c1-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: DXTAGKXBNNPQKJ-CYBMUJFWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.36, ALogP 2.88, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1cc(OCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIKey: RFYOKAVMSWLCMH-WXTAPIANSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 505.58, ALogP 4.47, HBA 5, HBD 3, PSA 69.75, QED 0.32
Compound (SMILES): CC(C)C(=O)N(CC(C)N1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: DVZPUMCIIFHDNI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 3.28, HBA 4, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): NCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: DXPJRCBOTBJCQV-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.37, ALogP 0.73, HBA 7, HBD 2, PSA 106.79, QED 0.57
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2O)n1
InChIKey: NZIRYVDQNUMTSS-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.5, ALogP 3.71, HBA 6, HBD 2, PSA 74.69, QED 0.81
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)c2ccccc2Cl)cc1F
InChIKey: FEOYUARGFWZVAW-HKLRHMNMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.81, ALogP 5.33, HBA 5, HBD 2, PSA 99.42, QED 0.2
Compound (SMILES): NC(=O)c1ccccc1OCc1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: PNRISLRFARDPOP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 by ELISA
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 380.83, ALogP 4.27, HBA 3, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2CC)nc2c1cnn2-c1ccccc1
InChIKey: IDZXDUQVDMMWCU-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.48, ALogP 3.79, HBA 6, HBD 0, PSA 68.84, QED 0.5
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4c(F)cccc4F)C3)C[C@H]2N1
InChIKey: PUTAVIFJITVNKA-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.41, ALogP 1.54, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=C(NCC(O)CNCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: JNMXMISYKZPFOY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 374.48, ALogP 3.09, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): C1=NC=NC1CC(CCc1ccccc1)c1ccccc1
InChIKey: YTBXNVBERHHFJH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 276.38, ALogP 4.27, HBA 2, HBD 0, PSA 24.72, QED 0.75
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1C(N)=O
InChIKey: TWXROGHUXHGKIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 534.64, ALogP 3.34, HBA 9, HBD 2, PSA 151.3, QED 0.44
Compound (SMILES): CC(=O)Nc1c(Cl)c(Cl)cc2c1nc(NC(C)C)n2C1CCN(c2ccc(C3(C#N)CCOCC3)cc2)CC1
InChIKey: OSWBVSIWFXYOPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of GSK1016790A induced Ca2+ influx by calcium imaging method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 569.54, ALogP 6.54, HBA 7, HBD 2, PSA 95.21, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3c(C)noc3C)cc(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIKey: QXGLWWXDTXWYNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type N-terminal His-tagged c-Abl (2 to 1130 residues) (unknown origin) expressed in Sf21 insect cells using Tk-substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins in the presence of ATP by HTRF based FRET assay
Measurement: IC50 = 248.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 533.51, ALogP 6.67, HBA 5, HBD 3, PSA 112.91, QED 0.23
Compound (SMILES): COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)n1
InChIKey: AHBGXURTWNBVHO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 374.34, ALogP 3.54, HBA 4, HBD 2, PSA 88.52, QED 0.84
Compound (SMILES): COc1ccc(-c2sc(NC(=O)Cc3ccccc3)nc2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: PJDJGEREFMUQSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 5.11, HBA 6, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(F)cc1Cl.Cl
InChIKey: UOWFDHJUVKICDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.83, ALogP 3, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2F)c1
InChIKey: AGPPAPLORDXOPH-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 463.47, ALogP 5.84, HBA 6, HBD 2, PSA 90.94, QED 0.36
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12
InChIKey: IMJOOYNOEBZECR-GXDHUFHOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.38, ALogP 3.5, HBA 5, HBD 1, PSA 84.12, QED 0.42
Compound (SMILES): COc1ccc(-c2nn(C3CCCC3)c3cc(COc4ccc(C(C)CC(=O)O)cc4)ccc23)cc1
InChIKey: SRMSDBUBKVDNND-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.6, ALogP 6.98, HBA 5, HBD 1, PSA 73.58, QED 0.28
Compound (SMILES): CO[C@@]1(c2cc(OCC[C@@H](C)O)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: VUXHACNAFHQYGS-MYYSRTQBSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.53, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccc3)c3ccccc32)cc1
InChIKey: GFXJQNJZNMMUAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 327.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 376.44, ALogP 3.51, HBA 4, HBD 1, PSA 82.16, QED 0.55
Compound (SMILES): O=C1NC(NC2CCC(F)(F)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SJYQOVMGZOATNK-XGICHPGQSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.38, ALogP 2.9, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CN1C(=O)CNC(=O)[C@@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)C/C=C/CCCC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: SQFHDHOOYTYWTB-BPMJNORESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 2895 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1136.32
Compound (SMILES): CN(c1ccc(N2CCOCC2)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: CTXLMOFHIYLQNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.6, ALogP 4.47, HBA 8, HBD 3, PSA 125.29, QED 0.29
Compound (SMILES): COc1cc(-c2ccc(-n3cnc4ccc(-c5ccc(NC(=O)NCCN(C)C)cc5)cc43)cc2)cc(OC)c1OC
InChIKey: XVRAIAAWMIFLAL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 565.67, ALogP 6.07, HBA 7, HBD 2, PSA 89.88, QED 0.21
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1ccc3ccccc3c1)C2
InChIKey: FQPIJXASAXODMF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 607.17, ALogP 6.02, HBA 5, HBD 1, PSA 84.94, QED 0.2
Compound (SMILES): COCC(=O)N(CC(C)N1CCC(c2ccccc2)CC1)c1ccccn1
InChIKey: SJWQYNISLMZPMA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 130.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 367.49, ALogP 3.33, HBA 4, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(c(-c4ccc(C=O)cc4)c4c2CCC4)CCC3)c1
InChIKey: SLSBPJLCLJZSJJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.6, ALogP 4.47, HBA 6, HBD 3, PSA 125.71, QED 0.42
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2cscn2)n2ccnc2)cc1
InChIKey: OPNWZZJEMSXKTQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.31, ALogP 5.49, HBA 4, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): O=C1C=C(c2nc(-c3ccccc3)no2)CCCN1c1ccc(F)cc1
InChIKey: QGBIXPXDKFZLEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.36, ALogP 4.09, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Oc1ccc(-c2cccc3c2oc2ccccc23)cc1O
InChIKey: XIVRMGWIAVBXCS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 276.29, ALogP 4.66, HBA 3, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): O=C(c1ccc(N2CCC(O)C2)cc1)N1CC(O)(c2ccc(Cl)cc2)C1
InChIKey: AWNWNHBPHPKGFM-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.85, ALogP 2.25, HBA 4, HBD 2, PSA 64.01, QED 0.87
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2C1
InChIKey: RBMXNQRKVSGKHT-HDICACEKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)OCO[C@@]2(C)CNCCCCc1ccccc1
InChIKey: RVUJQNGLZGJMOR-PBASOCQRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 331.5, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(C)c2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: ICXWCBITQKROII-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 16930 nM (pChEMBL 4.769999980926514)
Descriptors: MW 460.56, ALogP 2.45, HBA 8, HBD 5, PSA 137.5, QED 0.18
Compound (SMILES): O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1ncccc1-c1ccccc1)[C@@H]1CCCNC1
InChIKey: BBEHIUMXYGATFX-XMMPIXPASA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 474.57, ALogP 4.86, HBA 6, HBD 1, PSA 75.42, QED 0.39
Compound (SMILES): COc1cc(Nc2ncnc3sccc23)ccc1N1CCCC1=O
InChIKey: AGYKIWQLLVBYQR-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.41, ALogP 3.57, HBA 6, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CN[C@H](CO)C(=O)O)cc3)o2)cccc1-c1ccccc1
InChIKey: MJRLOAOWFVXLRN-HSZRJFAPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 505.6, ALogP 4.45, HBA 8, HBD 3, PSA 117.71, QED 0.24
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1cccc(C(F)(F)F)c1
InChIKey: USYCACRSMUSOQU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 28.65 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.43, ALogP 4.5, HBA 4, HBD 2, PSA 76.24, QED 0.42
Compound (SMILES): CC(C)NC(=O)c1cc(-c2cccc(O)c2)on1
InChIKey: LLEWKANOAINOMG-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of His-tagged MLLT1 YD domain (unknown origin) assessed as disruption of protein binding to histone peptide using biotinylated histone peptide as substrate by AlphaScreen assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 246.27, ALogP 2.19, HBA 4, HBD 2, PSA 75.36, QED 0.87
Compound (SMILES): CO[C@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-JYPUUYBRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)oc2c1
InChIKey: STRZXFULDSKQBH-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 477.93, ALogP 2.53, HBA 7, HBD 1, PSA 112.65, QED 0.46