lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cncc(Br)c1
InChIKey: UNLHPXJQQWTXIL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 486.24, ALogP 4.48, HBA 4, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CC(C)N(C)C(C)C5)cc4OC)nc32)cc(C(F)(F)F)c1
InChIKey: USQWQHBYMYWCMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 621.66, ALogP 5.51, HBA 9, HBD 2, PSA 104.62, QED 0.26
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3cnccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: SWHHKLQQVAMTGD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.52, ALogP 3.51, HBA 7, HBD 1, PSA 118.14, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4C4CC4)c23)c1
InChIKey: FLBBDHBRGIBBKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 427.51, ALogP 4.55, HBA 4, HBD 4, PSA 106.69, QED 0.31
Compound (SMILES): C[C@@H](c1ccc(F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: YBKCDOSNWPIKMT-LHSJRXKWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 388.41, ALogP 4.03, HBA 3, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): Cc1cccc(Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2-c2ccc(O)cc2)c1
InChIKey: BEMNHSXPLHOLFP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 465.6, ALogP 5.71, HBA 4, HBD 1, PSA 58.36, QED 0.4
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
InChIKey: IMSSEVPFGYVOQG-RQEHDQILSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 472.95, ALogP 2.43, HBA 9, HBD 3, PSA 109.5, QED 0.39
Compound (SMILES): C=CCN(CCc1cccc(O)c1)CCc1cccc(O)c1.Cl
InChIKey: BBJQXEALKVGWAF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 297.4, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): COc1ccc(C[C@@H]2C[C@H]2CO)cc1OC
InChIKey: KNGUIYRTJMUWSR-MNOVXSKESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 16.17 nM (pChEMBL 7.789999961853027)
Descriptors: MW 222.28, ALogP 1.87, HBA 3, HBD 1, PSA 38.69, QED 0.83
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(CC2CC2)cc1
InChIKey: KSWHTRKONJIAHV-OVCLIPMQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 439.56, ALogP 5.77, HBA 3, HBD 2, PSA 60.77, QED 0.48
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: YGHYBMOAPANCDH-WWPIYYJJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.67, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1c[nH]c(-c2ccccc2)n1
InChIKey: YFIBEKZZXUQKCM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 412.52, ALogP 5.08, HBA 4, HBD 2, PSA 62.71, QED 0.41
Compound (SMILES): CC(C)CCN(CCc1ccccc1)CCc1cccc(O)c1.Cl
InChIKey: UBLZGMFYQGKGCV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 311.47, ALogP 4.53, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccs3)ccn2)c1
InChIKey: BFUCHXGIAWYULY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 463.59, ALogP 5.8, HBA 7, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CC
InChIKey: YPMSRSWJBFPGSV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 208.31, ALogP 2.14, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: DNTVVJQBGDJUBK-ZHRRBRCNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 595.66, ALogP 4.69, HBA 10, HBD 1, PSA 100.88, QED 0.32
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CC6(CCN(C)CC6)C5)c(C)c4)nc32)C1
InChIKey: ALJUOQUASATKRZ-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 642.78, ALogP 5.17, HBA 8, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): CCN(CC)CCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: GHWLFYWVRPYWPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 304.43, ALogP 3.46, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(N)CC2)Cc2ccccc2)cc1
InChIKey: CSUULBSYBPRFLV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 348.45, ALogP 2.51, HBA 4, HBD 1, PSA 73.36, QED 0.9
Compound (SMILES): COc1ccc([C@H]2CN(Cc3c(F)cccc3Br)C[C@@H]2N(C)C)cc1OC
InChIKey: JAVVZZBHSDSGDU-BEFAXECRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.35, ALogP 4.14, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): Nc1nccn2c(C34C5C6C3C3C4C5C63C(=O)O)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIKey: WGXNOTZIYNEUTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 562.48, ALogP 3.86, HBA 7, HBD 3, PSA 135.5, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccccc2)CC1
InChIKey: RYHBESOUQNCDNB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 1757 nM (pChEMBL 5.75)
Descriptors: MW 362.46, ALogP 1.93, HBA 6, HBD 2, PSA 95.42, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(CNCc2ccc3ccccc3n2)cc1)NO
InChIKey: ZZAHBOBPSBJKLS-FMIVXFBMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.39, ALogP 3.04, HBA 4, HBD 3, PSA 74.25, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2c(N=Cc3ccc4ccccc4c3)c(C#N)c3n2CCC3)cc1
InChIKey: MYQZUPQRMFHKML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.5, ALogP 5.77, HBA 4, HBD 1, PSA 70.18, QED 0.43
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: GBSZBTDJEFDZLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 603.02, ALogP 5.4, HBA 8, HBD 1, PSA 107.2, QED 0.28
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: MKSMHAXDBUKQBJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 699.84, ALogP 7.22, HBA 9, HBD 0, PSA 67.21, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2)cc1
InChIKey: LZXMBLJFRRLXHY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 531.55, ALogP 3.53, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1nc2ccccc2[nH]1
InChIKey: AISDSPKQUIXVOR-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 386.48, ALogP 4.56, HBA 4, HBD 2, PSA 62.71, QED 0.46
Compound (SMILES): Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(Cl)cc(C(N)=O)nc21
InChIKey: NTKFKYFIBAHENZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.86, ALogP 2.4, HBA 5, HBD 2, PSA 76.18, QED 0.74
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(O)c(C(=O)O)c1)C(=O)O
InChIKey: GGUVCADUSFVHLK-KBPLZSHQSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.23, ALogP 0.15, HBA 6, HBD 6, PSA 178.38, QED 0.38
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
InChIKey: GBBPAXJVDBZDOL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: Kd = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): Cc1ccc(CCS(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1
InChIKey: PDEQTDMQRKQUGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase G190A mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.83, ALogP 2.71, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): O=C(O[C@H](CO)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: MEDCQBUTCWNKGW-CLWVCHIJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using fluorogenic arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 399.34, ALogP 2.72, HBA 5, HBD 1, PSA 67.59, QED 0.8
Compound (SMILES): O=C1COc2ccc(N3CCOC[C@H]3c3ccccc3)nc2N1
InChIKey: AUSLDGVMWQDFIM-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 311.34, ALogP 1.99, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC[C@H](O)C4)s3)cc12
InChIKey: VUWDOEHVLVUCCY-LBPRGKRZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 423.49, ALogP 2.49, HBA 6, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XIYGJVNJPZOWAE-KTMFPKCZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 83.17 nM (pChEMBL 7.079999923706055)
Descriptors: MW 547.66, ALogP 4.94, HBA 7, HBD 2, PSA 78.84, QED 0.25
Compound (SMILES): Cc1ncnc2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc12
InChIKey: PGBIJJZJAXIUDR-PXAZEXFGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.41, ALogP 2.08, HBA 8, HBD 2, PSA 131.74, QED 0.71
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: FFOFVBVSVNPYLB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 498.45, ALogP 6.35, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)CF)c1O
InChIKey: HSBSYPIMBQGRTP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.89, ALogP 3.8, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): COC(=O)c1ccc(OCCN2CCCC2)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: QXDJBZNNCHQJQN-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 532.68, ALogP 5.43, HBA 6, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: KBTDRQVARMJBHT-ZFDCCPEWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 390.43, ALogP -4.03, HBA 12, HBD 8, PSA 180.3, QED 0.21
Compound (SMILES): O=C(CS)NCCCCCCn1cc(Cl)c2cc(Cl)c(Cl)cc21
InChIKey: GVFRFFIHRORBSF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.77, ALogP 5.21, HBA 3, HBD 2, PSA 34.03, QED 0.47
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c(Cl)c1
InChIKey: WSUPAWGFLAOISO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HRG stimulated erbB2 phosphorylation in human MCF-7 cells preincubated for 90 mins followed by HRG addition for 5 mins by ELISA method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.19, ALogP 4.51, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(/C=C/c2sc3ccccc3[n+]2C)c2sc3ccccc3n12
InChIKey: HOJRLCKWEMQNGY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.55, ALogP 5.54, HBA 5, HBD 0, PSA 34.59, QED 0.28
Compound (SMILES): CN(Cc1ccc(Br)cc1)CC1CCN(c2nc(N)n[nH]2)CC1
InChIKey: XUYWIZKMAONWEA-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.31, ALogP 2.5, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: LXFOLMYKSYSZQS-YKPYGOBTSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lysine-N-methyltransferase activity using nucleosomes after 3 hrs in presence of SAM by AlphLisa assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 562.72, ALogP 3.32, HBA 10, HBD 4, PSA 151.23, QED 0.25
Compound (SMILES): CNCCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: PEJWJTGGAYICCM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 301.41, ALogP 3.05, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: BLXHAQUKQLQYMY-YYSGPKNVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3933.64
Compound (SMILES): C[C@@H]1CN(c2ncc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: VTICUVDBSMNOTN-YPMHNXCESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.36, ALogP 1.77, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc12
InChIKey: VWZIXTIQNFYMJK-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 395.78, ALogP 3.43, HBA 7, HBD 0, PSA 116.72, QED 0.29
Compound (SMILES): C/C(C=O)=C\CC/C(C)=C/CCC1=C[C@H](c2cc(O)ccc2O)OC1=O
InChIKey: VZNDEMRUYRRNFX-FWYWOBOUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal mucosa assessed as reduction in glucose production using sucrose as substrate measured after 40 mins by glucose oxidase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 4.27, HBA 5, HBD 2, PSA 83.83, QED 0.24
Compound (SMILES): CNc1nc(Nc2ccccc2)nc(OCC(F)(F)C(F)F)n1
InChIKey: UFPNHTFOOMLHLD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in forskolin-stimulated basolateral membrane permeabilized FRT cells co-expressing YFP assessed as increase in short-circuit current by voltage clamp method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 331.27, ALogP 2.94, HBA 6, HBD 2, PSA 71.96, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(SC)n1
InChIKey: YYMYXFQABPEWJD-CZUORRHYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 2517 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.52, ALogP 3.46, HBA 7, HBD 0, PSA 88.34, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: MYTJUDHPZBSMCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 519.59, ALogP 3.54, HBA 8, HBD 3, PSA 138.44, QED 0.35
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCCC(F)(F)F)C1
InChIKey: JRCJCLRXEMDJKD-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.42, ALogP 2.19, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C2COC2)CC1
InChIKey: LLFVIZDNXQHAMM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 534.48, ALogP 4.3, HBA 5, HBD 1, PSA 74.87, QED 0.6
Compound (SMILES): O=c1c2ccc(Cl)cc2nc(-c2ccccc2)n1-c1nnc(C2CC2)s1
InChIKey: VPUZTPVLWZZOKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.86, ALogP 4.44, HBA 6, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3cnccn3)n2)C1
InChIKey: FPWBVHPXYKIJOM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 395.26, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccnc2)cc(OC)c1OC
InChIKey: BPKUGYQIPHCDJR-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc([N+](=O)[O-])c1)N2
InChIKey: XIKBNACNRMHVLD-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of exendin-4-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.28, ALogP 2.18, HBA 8, HBD 1, PSA 111.53, QED 0.43
Compound (SMILES): N#Cc1cnc2[nH]cc(C3CCOCC3)c2c1N[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: IMJVSHBHPUUQKZ-WGSAOQKQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.53, ALogP 3.38, HBA 6, HBD 2, PSA 86.2, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(C(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: VXWTVLRDWZWBFT-DEOSSOPVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.62, ALogP 5.43, HBA 5, HBD 4, PSA 118.47, QED 0.18
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: NFTJDXGFOUFNKG-UGBNQVSOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 462.33, ALogP 4.46, HBA 6, HBD 3, PSA 94.14, QED 0.53
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2
InChIKey: RFRKNJZNTDDXFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.46, ALogP 4.98, HBA 4, HBD 1, PSA 76.23, QED 0.63
Compound (SMILES): O=c1c2cc(F)c(NCCCN3CCOCC3)cc2nc2n1CC/C2=C\c1ccc(OCc2ccccc2)cc1
InChIKey: PRVKTPGGILUZIH-NCELDCMTSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 540.64, ALogP 5.19, HBA 7, HBD 1, PSA 68.62, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ZMPPXJZXYGFACG-FLHMFJQJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1175.37
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: DKPIHFWBNZVINS-HJWRWDBZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.42, ALogP 1.77, HBA 4, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): CCC(=O)NC[C@@H](CO)c1cccc2ccc(OC)cc12
InChIKey: HEPRAZQZDVDTHU-ZDUSSCGKSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)C(N)CCCCn1cc(CCCCNC(=O)CCCCCn2nc(N)c3cc(-c4c(-c5ccccc5)nn5ccccc45)nnc32)nn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: PXGIUVZZRMNTCW-ROWIMLMOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to full length wild type human ERK2 (M1 to P379 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2926.48
Compound (SMILES): COCCC(=O)N1CCSC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: MMUUBQDBHIQDCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 585.61, ALogP 4.3, HBA 9, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(C)c(NC(=O)C4CC4)c3)cc1CC2
InChIKey: GWGCLLWXKPFEPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 453.54, ALogP 4.78, HBA 4, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): CCC(=O)NC1CN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)C1.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: NTDJUQMCJZLDRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M4 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 950.24, ALogP 8.12, HBA 9, HBD 3, PSA 140.88, QED 0.1
Compound (SMILES): C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: CWFVVQFVGMFTBD-SECBINFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl: 10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2009, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM).
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 440.79, ALogP 3.63, HBA 6, HBD 0, PSA 76.8, QED 0.57
Compound (SMILES): COC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: XVWKFNYNNZFHOB-SMDDNHRTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 359.38, ALogP 0.87, HBA 6, HBD 2, PSA 112.77, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CC[C@@H](O)C3)c12
InChIKey: QQFXLXJVJVOVEK-SSDOTTSWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.26, ALogP -0.02, HBA 6, HBD 3, PSA 114.85, QED 0.65
Compound (SMILES): CCCCc1cc(OC2CCN(CCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: CIJDRPKTQXQTQO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 419.59, ALogP 3.36, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2Cl
InChIKey: ZMXMHHBSWXBDPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 24.22 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.02, ALogP 4.2, HBA 6, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): Nc1cnc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: YEWBGVJUNMBXDS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 344.38, ALogP -0.42, HBA 10, HBD 1, PSA 115.41, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(C#N)cc3)CC2)nc2ccsc12
InChIKey: JOJMUAFMCWQDGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 5150 nM (pChEMBL 5.288000106811523)
Descriptors: MW 508.65, ALogP 6.36, HBA 8, HBD 2, PSA 106.65, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: BCUWGYPJFIUZCG-DPZPEPSFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14272
Assay: Inhibition of recombinant Sprague-Dawley rat plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1741.06
Compound (SMILES): COc1cc2nc(N3CCC(F)(F)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: VUXQOZKTGKIOSY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.49, ALogP 3.39, HBA 7, HBD 1, PSA 62.75, QED 0.79
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC(C)C)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: VMTQLXIANRICIV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 528.56, ALogP 1.09, HBA 7, HBD 3, PSA 139.36, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: LSAGJZYEJDPFKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.53, ALogP 3.53, HBA 7, HBD 3, PSA 121.37, QED 0.4
Compound (SMILES): Cc1cncc(Cc2cc(-c3ccccc3)no2)c1
InChIKey: VFHIZDXRXFCKHF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 250.3, ALogP 3.64, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: QPTLNEZUBQIIOA-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 794.7, ALogP 1.25, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C#N)cc3c2)CC1
InChIKey: ZJQAMIJDWJOQRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.5, ALogP 3.2, HBA 7, HBD 0, PSA 66.03, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: RVEIEULWMVBMRD-VOOUCTBASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1511.76
Compound (SMILES): COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(OC)n1
InChIKey: JBRGOJOHEISXNB-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.74, ALogP 3.6, HBA 4, HBD 2, PSA 84.44, QED 0.76
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccncc4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: URZVOKCOMSXARX-PXJZQJOASA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.64, ALogP 4.39, HBA 5, HBD 0, PSA 25.85, QED 0.53
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: ODYYKZDXDKTSNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.4, ALogP 4.3, HBA 4, HBD 1, PSA 76.37, QED 0.66
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)C3CCCCC3)c2C(=O)O)CO1
InChIKey: LDGJOEWUFPZGEL-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.53, ALogP 3.69, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JTOBORUICCTILQ-WBMMKZCBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 8.02 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.63, ALogP 3.6, HBA 10, HBD 3, PSA 123.14, QED 0.35
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)c(F)cc34)cc2)CC1
InChIKey: VBAHLELLGLWKHM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 491.54, ALogP 4.91, HBA 5, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3cccc(OC4CC4)c3)cn2)cn1
InChIKey: OLVXYGUVIQVQKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.39, ALogP 3.64, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: ZQKOWVMSUCJGDZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 361.41, ALogP 2.92, HBA 7, HBD 1, PSA 87.44, QED 0.6