lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1cc(Cl)nc(OCCC(=O)O)n1)c1cccc(Cl)c1Cl
InChIKey: VNPAXYCKAUUTNU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 376.63, ALogP 4.06, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): OC(Cc1ccccc1)CN1CCC(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QTSSYLMATJCZGK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 481.65, ALogP 6.49, HBA 3, HBD 1, PSA 23.47, QED 0.36
Compound (SMILES): Cl.O=C1COc2c(C(O)CNC3CCCCC3)ccc(O)c2N1
InChIKey: OEMITIHRKSQOEN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.0871 nM (pChEMBL 10.0600004196167)
Descriptors: MW 306.36, ALogP 1.68, HBA 5, HBD 4, PSA 90.82, QED 0.64
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1
InChIKey: NPHSWXYIQFTYFN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 351.41, ALogP 4.79, HBA 4, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3cnc4ncccn34)cs2)cc1
InChIKey: YJSHNZAREOQJBJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 361.35, ALogP 4.62, HBA 6, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1
InChIKey: CDWROYLCGNWMEY-JAIQZWGSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.48, ALogP 2.96, HBA 5, HBD 5, PSA 114.18, QED 0.41
Compound (SMILES): Cc1nnc(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)o1
InChIKey: KHBYLZJKYMHXJH-GPCKLQJOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.48, ALogP 4.12, HBA 8, HBD 0, PSA 91.63, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4cc(Cl)cnc4Cl)C(=C)[C@@H]3C[C@H]12
InChIKey: LDGBQLQGAPPEBE-GVOAOECXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 422.31, ALogP 4.78, HBA 5, HBD 0, PSA 65.49, QED 0.3
Compound (SMILES): Cc1cc(C)c(C)c(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c1
InChIKey: JCGJAHMOCFVNDE-FCEUIQTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.62, ALogP 6.6, HBA 4, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: PCTUSJDJCCHFCB-RPYBKBAGSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1822.09
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@H](C)c3cccc(Cl)c3)cn4C)ccn2n1
InChIKey: STSUISYBFWXCPP-QGZVFWFLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.02, ALogP 5.63, HBA 6, HBD 2, PSA 93.32, QED 0.31
Compound (SMILES): Cc1csc(NC(=O)C2CN(c3cccc(Cl)c3)N(c3cccc(Cl)c3)C2=O)n1
InChIKey: XCSKVIUHGNXUTN-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 447.35, ALogP 4.78, HBA 5, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)ccc2C1=O
InChIKey: JZHUGLVADWDAKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 256.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 616.68, ALogP 3.75, HBA 11, HBD 2, PSA 151.35, QED 0.43
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: CWTOXEDVTGWMOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 23.11 nM (pChEMBL 7.639999866485596)
Descriptors: MW 554.09, ALogP 7.68, HBA 5, HBD 3, PSA 91.93, QED 0.16
Compound (SMILES): O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)CO[C@H]3C[C@H](C(F)(F)F)C3)(C1)C2
InChIKey: OMTYPKKNKBZHPS-OWRWNIJESA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.84, ALogP 3.12, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccccc34)nn2)nc(N)n1
InChIKey: YWLJLHYMQPNVIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MBHBSIOGJJYERC-YDPTYEFTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of recombinant Cbl-b (unknown origin) ubiquitination incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 871.99, ALogP 3.28, HBA 10, HBD 8, PSA 278.07, QED 0.04
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: RCLDSMJUWLJTKD-KVMSGZHFSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 665.88, ALogP 7.93, HBA 5, HBD 4, PSA 120.52, QED 0.24
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)cc(OC)c1
InChIKey: NASOTMKNCFTKCF-ONEGZZNKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 396.49, ALogP 4.42, HBA 4, HBD 2, PSA 68.82, QED 0.68
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CCOCC1
InChIKey: LOOFPBVYOVHBCL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 7492 nM (pChEMBL 5.119999885559082)
Descriptors: MW 523.61, ALogP 4.1, HBA 7, HBD 2, PSA 93.03, QED 0.48
Compound (SMILES): Cc1cccc(CCc2cc(O)cc(=O)[nH]2)c1
InChIKey: JSONAOUVSSJBKH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 229.28, ALogP 2.17, HBA 2, HBD 2, PSA 53.09, QED 0.85
Compound (SMILES): Cc1cnc(NC(=O)C2CN(c3cccc(Cl)c3)N(c3cccc(Cl)c3)C2=O)s1
InChIKey: OSQLWLXAIUZNRE-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 447.35, ALogP 4.78, HBA 5, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): NCC(=O)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: UQKOIPXAWWJEET-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 497.35, ALogP 5.22, HBA 3, HBD 2, PSA 75.01, QED 0.51
Compound (SMILES): COc1ccccc1C1OCCN([C@@H]2CCC[C@@H](C(=O)O)C2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: CJHFRTFWDPUFCC-NCOJJIHTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.11, ALogP 5.71, HBA 5, HBD 1, PSA 96.38, QED 0.46
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc2cn[nH]c2c1
InChIKey: ZGLGHOKSBPMQAX-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.42, ALogP 4.91, HBA 2, HBD 1, PSA 31.92, QED 0.58
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIKey: XIWHTFJGIGNJFL-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.57, ALogP 4.03, HBA 7, HBD 2, PSA 100.27, QED 0.37
Compound (SMILES): CN(CC(=O)O)C1(CCCCNCCNc2c(NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)c(=O)c2=O)CN(CC(=O)O)CCN(CC(=O)O)C1
InChIKey: GMVMZBWANMNQPB-NDEPHWFRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 926.98, ALogP 0.31, HBA 16, HBD 7, PSA 287.17, QED 0.04
Compound (SMILES): COc1cccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1OC
InChIKey: WUXIIVVIDHSYQA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 356.47, ALogP 5.59, HBA 3, HBD 2, PSA 59.59, QED 0.71
Compound (SMILES): CC(C)(O)C#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CCO)cc2c1
InChIKey: BSUHHVDXXHBJFS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.47, ALogP 4.02, HBA 5, HBD 2, PSA 71.17, QED 0.49
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)/C(=C/c2ccc(OC)c(O)c2)c2cc(OC)c(OC)c(OC)c2)cc1)c1ccc(O)cc1
InChIKey: XEDTYHCFOJQYKU-LUUCGMNYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by renilla luciferase assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 731.84, ALogP 8.28, HBA 9, HBD 3, PSA 127.15, QED 0.07
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCCC1
InChIKey: QKMHUFOMVUQWBL-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 351.49, ALogP 5.58, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(C)C)[C@@H](O)CC(=O)O
InChIKey: NGHFRWODHNNRHG-NTZZUUETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using MCA labeled GKPILFFRLK(DNP)-D-R-NH2 as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 697.79, ALogP 0.98, HBA 8, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): COc1ccccc1C1OCCN(CC(=O)O)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: JTRXGKNRICTXCN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 503, ALogP 4.15, HBA 5, HBD 1, PSA 96.38, QED 0.62
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCCN
InChIKey: DHFAMAPCXYOUNE-AREMUKBSSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 573.74, ALogP 4.04, HBA 6, HBD 4, PSA 128.61, QED 0.24
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MKQZFHAZHGOCQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.85, ALogP 2.42, HBA 6, HBD 2, PSA 128.7, QED 0.61
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc(N)c3)cc12
InChIKey: KLFDUZRMVCNKQP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 337.43, ALogP 3.07, HBA 5, HBD 2, PSA 80.06, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NC[C@@]3(C4CC4)NC(=O)NC3=O)cc2)cc1
InChIKey: SOSFFBDNPUUZQC-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 363.42, ALogP 2.38, HBA 3, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-n1cc(-c2ccc(NC(=O)c3ccc(NC(C)=O)cc3)cc2)nn1
InChIKey: YARDAWYOOUTTJF-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Induction of his-tagged human alpha-Synuclein fibril depolymerization measured for 1 day by ThT fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.46, ALogP 4.06, HBA 8, HBD 2, PSA 141.28, QED 0.31
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCCc3ccccc32)n1
InChIKey: ULHSIDIBGPFTEN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.8, ALogP 3.46, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: DODYZDBWDZCMCA-BIJRFUASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 707.79, ALogP -1.16, HBA 9, HBD 8, PSA 249.36, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC3(CC3)C2)c1
InChIKey: ZJOZAFBTZDKVTI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 454.47, ALogP 3.38, HBA 5, HBD 2, PSA 105.39, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)[C@H](N)CC(C)C)cc(C)c1-c1ccnc2[nH]ccc12
InChIKey: UFPDTFJXCXVMFK-GOSISDBHSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 350.47, ALogP 4.16, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): Fc1ccc(C(SCCN2CCN(c3ccncc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NLBSURYYFISHRX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 425.55, ALogP 5, HBA 4, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): COC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: XEJKFCWHBMFMHK-HOTGVXAUSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 595.5, ALogP 2.5, HBA 9, HBD 1, PSA 119.11, QED 0.34
Compound (SMILES): COCCNc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OC)ncc1C#N
InChIKey: MNTRFAOWFMJMKN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 496.53, ALogP 1.15, HBA 10, HBD 3, PSA 161.81, QED 0.32
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCCCC1C)c(=O)n2C
InChIKey: VKNUWEALYISYND-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.53, ALogP 3.73, HBA 9, HBD 1, PSA 95.45, QED 0.53
Compound (SMILES): N#Cc1ccccc1-c1ccc(COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: NGGNPOLHCNVPSE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.41, ALogP 4.82, HBA 3, HBD 1, PSA 70.32, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: NJHVNHVCSOOAOI-VPMXOMFVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 4478.98
Compound (SMILES): CC(C)CN1C(=O)CCc2cc(NC(=O)Cc3cccc(F)c3)ccc21
InChIKey: DLIIYOSJNDUKLX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 354.43, ALogP 3.94, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4cccc(F)c4[nH]3)C[C@@H]21
InChIKey: KEJXRLNOWBGIJU-DUUCEYBISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.5, ALogP 1.61, HBA 4, HBD 3, PSA 111.37, QED 0.58
Compound (SMILES): O=c1cc(O)cc(CCCCc2ccccc2)[nH]1
InChIKey: GUDMUSDWYSEUAK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 243.31, ALogP 2.65, HBA 2, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: CARBKYYWBUSYBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 428.47, ALogP 1.27, HBA 7, HBD 2, PSA 119.39, QED 0.61
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccc(OCc4ccccc4)cc3)cc2)C(=O)N1
InChIKey: HIDNMPKQHJGNGJ-QPJJXVBHSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.48, ALogP 4.15, HBA 5, HBD 2, PSA 93.73, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(Br)c1
InChIKey: IBOUAOLFUAHOIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 453.27, ALogP 2.22, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): CC[C@](C)(N)c1cc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)ncc1C
InChIKey: SKPHDNFRPHLLFL-NRFANRHFSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of N-terminal FLAG-tagged full-length recombinant human MASTL expressed in baculovirus infected insect cells using AQT0693 as substrate incubated for 120 mins in presence of ATP by fluorescence based assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 403.49, ALogP 3.04, HBA 9, HBD 3, PSA 133.45, QED 0.46
Compound (SMILES): CC(=O)N1CCN(C(=O)c2c(N)n(-c3c(C)ccc(O)c3C)c3nc(C)c(C)nc23)CC1
InChIKey: ICSVTFIDPVJNMA-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.52, ALogP 2.25, HBA 7, HBD 2, PSA 117.58, QED 0.64
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N(Cc1ccccc1)CC(=O)NCCc1ccc(cc1)OC2
InChIKey: NYSXANCLXXJHIP-ICARAASJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 746.91, ALogP 5.67, HBA 7, HBD 3, PSA 135.3, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: CDCZEODROWANHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki = 7938 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.93, ALogP 3.18, HBA 6, HBD 2, PSA 115.04, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(=O)O
InChIKey: VZGTXXFIKQCWAW-SQYBQQIASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 4592.14
Compound (SMILES): C[C@@H](n1ccc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: AMAXMPGETNADCS-LRTDBIEQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 430.84, ALogP 3.67, HBA 6, HBD 1, PSA 72.94, QED 0.52
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)NC2(C)C
InChIKey: PZHHLSGOOPMLSH-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.38, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): OC[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: OYVBBBNYTNSCKF-OAQYLSRUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): Cc1ccc(CN2CCc3[nH]c(NCc4ccccc4)nc(=O)c3C2)cc1
InChIKey: VUKNFJGPENYPDR-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.25, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: FRNNMBGVCMMTBE-AKSVVZABSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1870.56
Compound (SMILES): COc1ccc(-c2nc(-c3nnn(Cc4cccc(F)c4)c3C)no2)cc1
InChIKey: ZMDQWJYKGNLPFY-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.37, ALogP 3.5, HBA 7, HBD 0, PSA 78.86, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)ccn1
InChIKey: VXHZOOZJGSRIHQ-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.35, ALogP 1.98, HBA 5, HBD 3, PSA 116.95, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: VCCTVLIVCOLBAQ-DXNKSRIJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 4322.8
Compound (SMILES): COc1ccc(NC(=O)CC2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: NLFKNUICCUAOCC-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 457.37, ALogP 4.74, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(OCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: TXAJFZDKCXSIMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 457.53, ALogP 4.78, HBA 7, HBD 2, PSA 112.25, QED 0.27
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2cccc(F)c2)CCCCC1
InChIKey: LQBWKBBRFXVJAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 638.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.5, ALogP 4.49, HBA 2, HBD 4, PSA 86.02, QED 0.47
Compound (SMILES): Cc1noc(-c2ccc(N)cc2)n1
InChIKey: SLXBJYRWWOPAOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 175.19, ALogP 1.63, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CCl)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ZUSGWUPZVRFBOU-XZOQPEGZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 14610.54 nM (pChEMBL 4.829999923706055)
Descriptors: MW 483.01, ALogP 3.28, HBA 3, HBD 4, PSA 103.09, QED 0.32
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)N(CCCN)c3ccc(Br)cc32)c2ccccc21.Cl
InChIKey: WTVSPZZCFUBMMC-ZAGWXBKKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 to 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 412.29, ALogP 3.03, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIKey: XIUXWLTUFFYTEW-QJZCZBOMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 ET domain (601 to 683 residues) (unknown origin) by SPR analysis
Measurement: Kd = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1203.58
Compound (SMILES): O=C(O)c1ccc(-n2cc(CNc3ccccc3Cl)c3ccccc32)s1
InChIKey: BBYNZVFTDPYKEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 382.87, ALogP 5.66, HBA 4, HBD 2, PSA 54.26, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NCC3(C)COC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LELFJXCKCAHVNK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 612.76, ALogP 4.82, HBA 9, HBD 2, PSA 120.14, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(-c4noc([C@@H]5CCCN5)n4)cc3)ccc12
InChIKey: ZYUWUZNGUBBOMI-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by absorbance based microplate reader
Measurement: IC50 = 77560 nM (pChEMBL 4.110000133514404)
Descriptors: MW 403.44, ALogP 4.15, HBA 7, HBD 1, PSA 90.39, QED 0.5
Compound (SMILES): CCn1cnc2c(NCc3ccc(Nc4ccn(C)n4)nc3)nc(-c3cccnc3)nc21
InChIKey: RHMNPYQXRSSRBE-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 426.49, ALogP 3.39, HBA 10, HBD 2, PSA 111.26, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3C)c(C)n2n1
InChIKey: HITVSGIRXHVLBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Binding affinity to SETDB1 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 440.62, ALogP 3.19, HBA 7, HBD 1, PSA 75.42, QED 0.49
Compound (SMILES): COc1cc(C)ccc1NC(=O)Cc1c(C(C)C)cccc1C(C)C
InChIKey: AKRWFKPGGCZTBG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 339.48, ALogP 5.43, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCC(=O)O)nn3)CN2C1=O
InChIKey: BXJJBQWOZVLBPK-SQASVEABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1230.4
Compound (SMILES): CC1=C(NCCCCNC(=O)CS)C(=O)c2ccccc2C1=O
InChIKey: CYCPIPQMBJSDFZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using aminoluciferin-conjugated histone 4 derived acetylated lysine peptide as substrate incubated for 30 mins by bio-luminogenic assay
Measurement: IC50 = 25190 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.42, ALogP 1.76, HBA 5, HBD 3, PSA 75.27, QED 0.53
Compound (SMILES): O=C(NC1(C(=O)Nc2ccc(Cl)cc2)CCCCC1)Oc1ccccc1
InChIKey: CWPJUPCOMWMTBP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 877.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 372.85, ALogP 4.77, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCc3ccccc32)n1
InChIKey: ZJPTZZNBFUIMMM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.75, ALogP 2.68, HBA 5, HBD 1, PSA 75.55, QED 0.85
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCOCC1
InChIKey: PXUVZPATJAPAEV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 367.49, ALogP 4.81, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCCCCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: QVZMIKJAMNVVJS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 8.36 nM (pChEMBL 8.079999923706055)
Descriptors: MW 456.33, ALogP 4.73, HBA 6, HBD 2, PSA 96.28, QED 0.44
Compound (SMILES): COC[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: WXEBPDOZLIXZKP-HOTGVXAUSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 560.96, ALogP 2.17, HBA 9, HBD 2, PSA 121.91, QED 0.44
Compound (SMILES): COC(=O)[C@@H](NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1)[C@@H](C)O
InChIKey: GAOZJXJPGYUCEL-YQEFHIAZSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 580.77, ALogP 5.59, HBA 6, HBD 4, PSA 124.96, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N2CC3CCC2CN3C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIKey: AESVQRAUJSKDCP-YIXHJXPBSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.35, ALogP 3.99, HBA 3, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): COc1cccc(OC)c1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)CC1
InChIKey: VDZBYSIKIKFEOO-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 541.57, ALogP 5.74, HBA 7, HBD 0, PSA 57.86, QED 0.3
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2OCc2ccccc2[N+](=O)[O-])c(N)n1
InChIKey: GWAUUKZKLQKNOH-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 425.41, ALogP 2.12, HBA 10, HBD 3, PSA 199.35, QED 0.35
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)C(C)NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: WBVYPYCBLRJADB-WYYRYWFOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 941.97, ALogP 7.57, HBA 16, HBD 3, PSA 184.75, QED 0.1