lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Br)cc2)CC1)c1cc2cc([N+](=O)[O-])c(O)c(O)c2oc1=O
InChIKey: ULNFSXKRLNLXFR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.32, ALogP 3.27, HBA 8, HBD 3, PSA 146.15, QED 0.2
Compound (SMILES): CN1C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: JLRXYACKDQPJMD-XJIZABAQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1184.39
Compound (SMILES): O=C(NCCc1ccccc1)C(c1csc2ccccc12)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIKey: ZLCPSXKEQBUXRJ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to human GPX4 assessed as dissociation constant by MST assay
Measurement: Kd = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 530.05, ALogP 6.23, HBA 5, HBD 1, PSA 75.44, QED 0.23
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(C5CC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: JREIMVGWCLAHOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 643.69, ALogP 4.15, HBA 10, HBD 1, PSA 114.59, QED 0.3
Compound (SMILES): COc1ccccc1CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: MNFKVBXMVYFICG-VMPREFPWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.64, ALogP 4.71, HBA 4, HBD 3, PSA 70.59, QED 0.27
Compound (SMILES): O=C(NCCCO)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: ATCRWWPNQWCPEB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.79, ALogP 4.05, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccccc1
InChIKey: WNKBCVOESJQNPZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 428.44, ALogP 4.63, HBA 5, HBD 2, PSA 97.75, QED 0.45
Compound (SMILES): COc1cc(F)c2nc(-c3cc(C)cc4c(=O)n(C)cnc34)sc2c1
InChIKey: FCNIWUQNRMFWBU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.39, ALogP 3.67, HBA 6, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)NC(Cc3ccc4ccccc4c3)(c3ccccc3)C2=O)cc1
InChIKey: STOWLCCEKVJOOH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 465.51, ALogP 4.15, HBA 4, HBD 3, PSA 98.74, QED 0.23
Compound (SMILES): CCCN(CC)CCc1c[nH]c2ccccc12
InChIKey: LCDYRMYSOIVPRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells by FLIPR calcium flux assay
Measurement: EC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 230.35, ALogP 3.44, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): CCOC(=O)CCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: RCEORMAUJUFJHM-ICGSVKGVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 465.5, ALogP 0.42, HBA 11, HBD 4, PSA 156.39, QED 0.27
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4cnc5n(C)cccc4-5)n3)c2)CC1
InChIKey: OADVNCSNMCTMIX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 441.54, ALogP 3.78, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: YSRQCURJHTWWMU-LPYMAVHISA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.39, HBA 4, HBD 2, PSA 83.03, QED 0.44
Compound (SMILES): Cc1c(OC[C@@H](C)COc2cc(C(=O)O)ccc2F)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: MPAGRTICLPZMOP-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.49, ALogP 5.25, HBA 5, HBD 2, PSA 93.06, QED 0.53
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: PZASAAIJIFDWSB-BFWXTJNGSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 543.55, ALogP 7.75, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CC1
InChIKey: HZOGAMMPPUPHGK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 503.48, ALogP 3.1, HBA 5, HBD 1, PSA 89.33, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cc(-c2cc3cn[nH]c3cn2)cnc1Cl)c1ccccc1
InChIKey: WQFCORFQILRTCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LRFUAJAYJSNHRR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3cccc(C)c3)CC2)ccc1O
InChIKey: ZQWXPCFDLVPCKH-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 14690 nM (pChEMBL 4.829999923706055)
Descriptors: MW 366.46, ALogP 3.07, HBA 4, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): COCCOCCOCCOCCOCCNC(=O)CCC(=O)OC(CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: XTTZBHANUPDHTD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1026.6
Compound (SMILES): CC(C)C(Nc1nnc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: JZQCJXRTDMYCEG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 377.42, ALogP 4.26, HBA 4, HBD 3, PSA 86.46, QED 0.48
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(S(=O)(=O)c5cccnc5)C4)C3=O)c(=O)oc2c1
InChIKey: XMTDPPNVFQRQOF-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 553.64, ALogP 2.27, HBA 8, HBD 1, PSA 133.13, QED 0.33
Compound (SMILES): COc1ccc2occ(/C=C/c3ccc(O)cc3)c(=O)c2c1
InChIKey: YPXJJVLPIODHLO-GORDUTHDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 294.31, ALogP 3.68, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): Cc1cccc(-n2nc(-c3ccccc3)nc2CNc2ccc(C(=O)NO)cc2)c1
InChIKey: BUPCYONKWLSWKW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 388.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.45, ALogP 3.97, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): CN(c1cccc2ccccc12)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: YGCSFYKMJPJLIE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 1722.22 nM (pChEMBL 5.760000228881836)
Descriptors: MW 654.79, ALogP 6.83, HBA 6, HBD 3, PSA 133.24, QED 0.13
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(OCCCCCC(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: RNVCVMNPYZVHJU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.59, ALogP 6.38, HBA 7, HBD 2, PSA 115.43, QED 0.18
Compound (SMILES): CCN(C(=O)C1CCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: LTMODGQJUNHLKL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 570.73, ALogP 4.88, HBA 5, HBD 2, PSA 94.74, QED 0.38
Compound (SMILES): COc1ccccc1C1=C(Nc2nc3ccccc3s2)C(=O)NC1=O
InChIKey: DKODQPUAYQCESR-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.39, ALogP 2.78, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc2nc(NC(=S)Nc3ccc(I)cc3)sc2c1
InChIKey: ZDQLQHJBHMUAIB-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.29, ALogP 4.62, HBA 5, HBD 2, PSA 80.09, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3cc(OC)cc(OC)c3)ccc2n1
InChIKey: IICXJOWWVKFZLN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 4011 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.5, ALogP 5.49, HBA 6, HBD 2, PSA 85.37, QED 0.37
Compound (SMILES): CC(C)CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1
InChIKey: MLTOZUMAPMDLLF-YFPLAWBCSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 559.72, ALogP 5.14, HBA 8, HBD 5, PSA 141.16, QED 0.19
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5c[nH]cn5)C4)C3=O)c(=O)oc2c1
InChIKey: PPPMGHIAXOKKFC-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 506.56, ALogP 2.05, HBA 7, HBD 2, PSA 131.85, QED 0.37
Compound (SMILES): C/C(=C\Cc1c(O)cc(C)c(C(=O)O)c1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIKey: CWSUETWLMHLISD-LHDPSMIPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation amyloid beta (1 to 40) (unknown origin) incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 406.52, ALogP 4.23, HBA 5, HBD 5, PSA 118.22, QED 0.37
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(c3ccc(C#N)cc3)C2=O)CC(=O)N4)c1F
InChIKey: ZEALNXGKDNCEDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 477.43, ALogP 4.02, HBA 6, HBD 1, PSA 107.79, QED 0.61
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: CXBMPBCCRACVSR-MMBPFOQISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Sc2cccc(C(F)(F)F)c2)ccn1
InChIKey: XGGSRKVUXFBSIT-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.49, ALogP 4.67, HBA 5, HBD 2, PSA 65.46, QED 0.56
Compound (SMILES): CC(=O)NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIKey: FYEKKSUNOUBQRR-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 364.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 488.49, ALogP 4.73, HBA 4, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): CN(C)c1nccn2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nc12
InChIKey: XDFWAKIRQLKZKR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.37, ALogP 2.64, HBA 7, HBD 1, PSA 85.23, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1c[nH]c3ccccc13)N(C=O)CC2
InChIKey: KJLYODHJNMBXRK-LJQANCHMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.42, ALogP 3.48, HBA 3, HBD 1, PSA 54.56, QED 0.72
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2ccccc12
InChIKey: GFNMJVABJWFAHD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 423.51, ALogP 5.05, HBA 5, HBD 1, PSA 76.38, QED 0.44
Compound (SMILES): C[C@H]1CC[C@@H](Oc2ccc3ccc(CN4C5CCCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIKey: GLPZLHGKDWIHEP-KJNVOKBTSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 489.58, ALogP 7.03, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CC[C@H](NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@@H](n3cnc4ccc(F)cc43)C[C@@H]21
InChIKey: QJWFVIVYQTUNSR-QUXXCFOZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2cc(Cl)ccc23)c1[N+](=O)[O-]
InChIKey: AVMZCRICWNQQKP-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.84, ALogP 4.79, HBA 6, HBD 2, PSA 110.3, QED 0.4
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(N)c2c(=O)n1-c1ccccc1
InChIKey: YHUNTIUERLPKIG-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.43, ALogP 2.81, HBA 8, HBD 3, PSA 127.4, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: CTQLNFQDMBOOLY-VSZQRYKDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1679.91
Compound (SMILES): O=c1c2cc(NCc3cccc(Br)c3O)ccc2nc2n1CCC2
InChIKey: XNIIZXAGWLPTRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 386.25, ALogP 3.42, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1ccc(F)cc1Br
InChIKey: OLNRTFSDGRXLRP-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 358.17, ALogP 3.22, HBA 5, HBD 0, PSA 70.19, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cc(CCN2CCC(N)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: NHZPHJXXCQLWDJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 635.6, ALogP 6.76, HBA 8, HBD 3, PSA 114.63, QED 0.16
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CN)nn2)[C@H](O)[C@@H]1O
InChIKey: CBXGRYCGMRFRFP-LMLQULGWSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 2969.71 nM (pChEMBL 5.53000020980835)
Descriptors: MW 478.57, ALogP -2, HBA 12, HBD 5, PSA 204.91, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccc(I)cc3)n2)cc1
InChIKey: BHMJOOIJDGJQIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 454.29, ALogP 3.94, HBA 5, HBD 0, PSA 61.19, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(C(=O)NOCc2ccc(Cl)cc2Cl)c1
InChIKey: AKSVFMBZKMKUPQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Fluor de Lys as substrate by fluorimetric method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.18, ALogP 2.97, HBA 4, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.COC(=O)c1cccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)c1
InChIKey: AWQARGMGUFRNPK-HWPXOOKVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 565.37, ALogP -1.05, HBA 12, HBD 6, PSA 239.43, QED 0.11
Compound (SMILES): C[C@]1(CCCB(O)O)[C@@H](C(=O)O)N[C@@H]2CC[C@@H]21
InChIKey: RTIXQPQJAUDDDI-YSSBGUOXSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 241.1
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(C(=O)NN2CCOCC2)cc1
InChIKey: CEUZDOVAGVFERA-HYARGMPZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 445.32, ALogP 2.58, HBA 5, HBD 2, PSA 83.03, QED 0.55
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc(O)c(F)c2)ccn1
InChIKey: OAXPUTASUMFXFI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 363.39, ALogP 3.31, HBA 4, HBD 2, PSA 79.45, QED 0.75
Compound (SMILES): O=C(O)[C@]12CCN[C@H](C1)[C@@H]2CCCB(O)O
InChIKey: XWFBRGSZHMJBLV-QXFUBDJGSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 227.07
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: SUIWGMLLZRCQPL-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 280.33, ALogP 2.22, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CC3)c3cccnc32)nc2cc(CN)ccc21
InChIKey: QVISTKCFDABZAC-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus fusion protein
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 389.5, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.7
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C/S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1
InChIKey: IGKPCGHCYQCLEU-KOUGTPQRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 583.71, ALogP 4.77, HBA 6, HBD 2, PSA 114.46, QED 0.22
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
InChIKey: HXAUJHZZPCBFPN-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 449.86, ALogP 4.26, HBA 5, HBD 2, PSA 84.14, QED 0.59
Compound (SMILES): C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: OSEXMTNYNVBWSB-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 269.18, ALogP 2.61, HBA 3, HBD 0, PSA 52.37, QED 0.45
Compound (SMILES): O=C1CCC(=O)N1OS(=O)(=O)c1ccccc1
InChIKey: CYQVWEIWMNTBIE-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of human PARL transfected in HEK293T cell membrane assessed as inhibition of FP-Rh labeling treated with compound for 30 mins prior to FP-Rh addition by competitive ABPP based analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.25, ALogP 0.46, HBA 5, HBD 0, PSA 80.75, QED 0.73
Compound (SMILES): CN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: BDWMCRCCWFPXMC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.63, ALogP 3.41, HBA 8, HBD 0, PSA 95.94, QED 0.65
Compound (SMILES): CC(C)NC(=O)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(C)C
InChIKey: MEWSPTWFCUUDLI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 380.46, ALogP 4.6, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)s2)cc1C(F)(F)F
InChIKey: RSXYABYMVJSFDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 498.53, ALogP 6.15, HBA 4, HBD 3, PSA 86.88, QED 0.3
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCCCC1
InChIKey: UAQHIEJWSYVSST-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 545.56, ALogP 4.27, HBA 5, HBD 1, PSA 89.33, QED 0.46
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CNC4=O)ncc2F)cn1
InChIKey: JNCWBEVUUBYIAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 363.36, ALogP 2.38, HBA 7, HBD 2, PSA 108.52, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: KXHZSCQSESHKPU-PSOXTSLOSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1508.81
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(CCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)Cc3ccc(-c4cn[nH]c4)cc3)C2)c1)C(=O)N1CCNCC1
InChIKey: FQXPPXPFMPQLGV-RHPBCFIQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Competitive binding affinity to C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)- N-terminal biotinylated human BCL9 (350 to 375 residues) assessed as apparent dissociation constant incubated for 2 hrs by AlphaScreen assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 888.15, ALogP 3.79, HBA 11, HBD 5, PSA 182.49, QED 0.07
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5F)cc4)[nH]c23)C1
InChIKey: WSBWLLDVNLTNBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 471.49, ALogP 3.7, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)OC)c2F)c1=O
InChIKey: UFFQXMBSLZWFQG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.46, ALogP 0.93, HBA 8, HBD 1, PSA 99.56, QED 0.56
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@@H](O)[C@H](O)COc3cccc2c3)cc1OC
InChIKey: KMMZNLFAOHLXKG-NXKLTUDVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 761.91, ALogP 6.18, HBA 11, HBD 2, PSA 142.45, QED 0.25
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIKey: OSMRSKHGQJAVRT-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 337.39, ALogP 4.65, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): NC(=O)C1CN(Cc2cnnn2Cc2ccccc2)c2ccccc2O1
InChIKey: IYIWMWUJRWIAFC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.39, ALogP 1.58, HBA 6, HBD 1, PSA 86.27, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: JCOWJJBYVFZCKK-YXVKBCGGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1635.94
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UZRFNJPYRIBTTC-YBRRKNFDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 887.14, ALogP 2.27, HBA 11, HBD 9, PSA 260.21, QED 0.05
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: NHQAVYFVODYTGV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): O=C(CSc1nc2cc(Oc3ccc4ccccc4c3)ccc2[nH]1)Nc1ccc(C(=O)O)cc1
InChIKey: BWMULTFSOOKLFT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as inhibition constant using pNPP as substrate by spectrophotometric analysis
Measurement: Ki = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.52, ALogP 5.94, HBA 5, HBD 3, PSA 104.31, QED 0.26
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(F)(F)CO
InChIKey: LFWMJCRQMQASPD-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 523.55, ALogP 4.69, HBA 4, HBD 2, PSA 51.73, QED 0.4
Compound (SMILES): COC(=O)c1ccc2[nH]c(=S)oc2c1
InChIKey: FMCZQIFKXIGAFL-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 209.23, ALogP 2.28, HBA 4, HBD 1, PSA 55.23, QED 0.58
Compound (SMILES): COc1cc(NC(=O)[C@@H]2NCCC[C@@H]2C(C)C)ccc1-c1cnco1
InChIKey: OIIKHSCLQXVMOG-RDTXWAMCSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.43, ALogP 3.31, HBA 5, HBD 2, PSA 76.39, QED 0.87
Compound (SMILES): O=S(=O)(Nc1cccc(-c2n[nH]c3cc(F)ccc23)c1)C1CC1
InChIKey: JFRAZLUJHDWIPL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.37, ALogP 3.27, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1ccnc(Cc2cc(F)cc(Cl)c2)c1
InChIKey: QMTKPUNODDCPEA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.89, ALogP 3.88, HBA 4, HBD 2, PSA 65.46, QED 0.63
Compound (SMILES): CC(=O)NCCC1CCc2ccn3nc(C)c(C)c3c21
InChIKey: KIOWDCBZQWXMMN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 271.36, ALogP 2.51, HBA 3, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): OCc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: QWFWQJOFUNDIAZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.37, ALogP 3.89, HBA 4, HBD 3, PSA 90.48, QED 0.49
Compound (SMILES): CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(F)cc(F)c3)ncc21
InChIKey: YVPPZIPRIVLHJS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 9735 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.42, ALogP 5.09, HBA 5, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1Br
InChIKey: GHKNWYUFVQRAQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 17860 nM (pChEMBL 4.75)
Descriptors: MW 341.21, ALogP 4.56, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: YGPHJRJCXOYFAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 453.5, ALogP 3.56, HBA 5, HBD 2, PSA 105.72, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)N3CCC[C@@H]3C(=O)O)c2)c1=O
InChIKey: AVKGOSXEWQBATA-NHCUHLMSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.56, ALogP 0.7, HBA 8, HBD 2, PSA 130.87, QED 0.57
Compound (SMILES): CCc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: HOEYFJLKLPLYBY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.54, ALogP 5.65, HBA 4, HBD 2, PSA 60.99, QED 0.42
Compound (SMILES): O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BAHDDZHXTOEDCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 526.47, ALogP 1.67, HBA 10, HBD 3, PSA 182.63, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cccc(-c2n[nH]c3cc(F)ccc23)c1)c1cccnc1
InChIKey: XEYSYVDTGOQBTP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.39, ALogP 3.56, HBA 4, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): COc1ccccc1-c1c2oc(=O)c(C(=O)O)cc2cc2cc(C(=O)O)c(=O)oc12
InChIKey: RNKSIGKORGPGKZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1[C@H]1CC[C@H](n2/c(=N/C(=O)c3cc(C)nn3CC)[nH]c3cc(C(N)=O)cc(OCCCN4CCOCC4)c32)CC1
InChIKey: QYQWMKKPFXQWFI-YALZGCRRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING (139 to 379 residues) expressed in THP1-Blue ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 902.03, ALogP 4.13, HBA 15, HBD 4, PSA 251.53, QED 0.11
Compound (SMILES): COc1ccc(/C=C\C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1
InChIKey: JKGWGMHMKRQONI-WQLSENKSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 480.48, ALogP 3.61, HBA 8, HBD 1, PSA 114.62, QED 0.24
Compound (SMILES): Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)COCC2
InChIKey: CSAOOHPSIAXBEN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 523.36
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5s4)CC3)oc12
InChIKey: WARUZPFHLRLCHE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 599.68, ALogP 2.37, HBA 12, HBD 2, PSA 169.83, QED 0.29