lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(-c2cncc(C3=NO[C@]4(C(=O)Nc5ccc6[nH]ncc6c5)[C@H]5CC[C@H](C5)[C@H]34)c2)c1
InChIKey: WFPXFNCDSULPOK-MNAYGOKHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 474.52, ALogP 4.65, HBA 6, HBD 2, PSA 116.05, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)N(C)c1cccc2ccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)cc12
InChIKey: UJZZBLDXPCFFFR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.73, ALogP 6.3, HBA 6, HBD 1, PSA 105.25, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2CC2CCCC2)cc1
InChIKey: HIIOSMRGAPFDSI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 99.65 nM (pChEMBL 7)
Descriptors: MW 327.38, ALogP 3.33, HBA 4, HBD 2, PSA 84.22, QED 0.88
Compound (SMILES): N=C(N)Nc1ccc(OC2CCCC(Oc3ccc(NC(=N)N)cc3NC(=N)N)C2)c(NC(=N)N)c1
InChIKey: KVRGRFSTRGEZGV-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RTKR-MCA as substrate and measured by fluorescence based assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 496.58, ALogP 1.68, HBA 6, HBD 12, PSA 266.06, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)NNC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: DIRNACMLESJFSI-OGGLDSASSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1135.42
Compound (SMILES): C=CCc1cc(-c2cc(CC=C)c3oc(SCc4nnc(-c5ccccc5Br)o4)nc3c2)c2oc(SCc3nnc(-c4ccccc4Br)o3)nc2c1
InChIKey: ZRVSNHLPXCFSIJ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 854.61, ALogP 11.3, HBA 12, HBD 0, PSA 129.9, QED 0.08
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc1c23
InChIKey: ACMUWEPQJZXNBW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 546.5, ALogP 7.12, HBA 5, HBD 0, PSA 45.67, QED 0.19
Compound (SMILES): O=C(NCCC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: LZRFQPCPFFBOTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 14910 nM (pChEMBL 4.829999923706055)
Descriptors: MW 530.07, ALogP 5.75, HBA 4, HBD 3, PSA 90.12, QED 0.27
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VPUSWPNPKSMZNT-HVKKXNSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR in SH-SY5Y cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1787
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIKey: AQPUUPNSVBDCBQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 34.58 nM (pChEMBL 7.460000038146973)
Descriptors: MW 819.87, ALogP 5.28, HBA 10, HBD 5, PSA 200.8, QED 0.07
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIKey: ZUBRZDDOAVYLJY-OFGRGEMESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 625.72, ALogP 0.67, HBA 10, HBD 7, PSA 205.1, QED 0.11
Compound (SMILES): CC(C)(CO)NCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1ccnc(C#N)c1
InChIKey: YMQJKBBHYWEPGP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 229.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.64, ALogP 5.26, HBA 6, HBD 2, PSA 98.48, QED 0.31
Compound (SMILES): Cl.O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
InChIKey: KHMXULIMZWYAQJ-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 482.34, ALogP 2.39, HBA 6, HBD 3, PSA 95.06, QED 0.46
Compound (SMILES): O=C(Nc1cccc2occc12)c1ccccc1NS(=O)(=O)C1CC1
InChIKey: NSRDWXLFMANRRP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.4, ALogP 3.59, HBA 4, HBD 2, PSA 88.41, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C(=O)Cc1ccccc1)C2)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: RQSHBUAFJDWFNV-CFCWAZJESA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 636.72, ALogP 0.15, HBA 9, HBD 5, PSA 208.51, QED 0.19
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC(C)C)ncc2Cl)c2ccccc21
InChIKey: GRFBKRWOTLGHIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 686.71, ALogP 6.35, HBA 10, HBD 1, PSA 95.83, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: OIZCCSOKPCEDQA-YUAZUINTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 785.94, ALogP 0.7, HBA 9, HBD 7, PSA 235.28, QED 0.08
Compound (SMILES): Cc1cnc(-c2cnc(N3CCN(C(=O)NS(=O)(=O)c4ccccc4)CC3)c(Cl)c2)o1
InChIKey: GMHMCXJIVCUHHK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to P2Y12 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 461.93, ALogP 2.92, HBA 7, HBD 1, PSA 108.64, QED 0.64
Compound (SMILES): CNc1ccc2c(CCN)cc(=O)oc2c1
InChIKey: XXAVEPYKEYQYMJ-UHFFFAOYSA-N
Target: Chromaffin granule amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P54219
Assay: Substrate uptake and inhibition of the chromaffin granule amine transporter (VAT1, VMAT1, SLC18A1) as assessed by uptake of a fluorescent substrate (FFN206) in HEK-293 JumpIN-SLC18A1 cells (PubChem AID: 1794818)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 218.26, ALogP 1.34, HBA 4, HBD 2, PSA 68.26, QED 0.76
Compound (SMILES): C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]
InChIKey: SSISHJJTAXXQAX-ZETCQYMHSA-N
Target: Solute carrier family 22 member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H015
Assay: Substrate uptake by the Organic Cation/Carnitine Transporter 1 (OCTN1, SLC22A4) as assessed by the fluorescent FLIPR membrane potential dye in HEK-293 cells stably transfected with SLC22A4 (PubChem AID: 1794816)
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.31, ALogP -0.56, HBA 3, HBD 2, PSA 71.71, QED 0.54
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CNC(=O)CCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)N[C@H]4CSCCC(=O)N5CN6CN(C5)C(=O)CCSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc5cccc7ccccc57)NC(=O)[C@@H]5CCCN5C4=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C(N)=O)CSCCC6=O)nn3)C(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)NC([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: NTEQGRQRLWDRRP-LQLJQPJSSA-N
Target: Tumor necrosis factor receptor superfamily member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07011
Assay: Agonist activity at human CD137 expressed in Jurkat T cells co-expressing response element driven luciferase reporter gene assessed as luminescence measured after 6 hrs by HT1376/CD137 reporter co-culture assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 5006.73
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: QQSRUIBLNIRDIB-ZEQRLZLVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of full length Trypanosoma brucei rhodesiense rhodesain expressed in pichia pastoris using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by fluorometric enzyme assays
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.51, ALogP 3.67, HBA 3, HBD 2, PSA 81.99, QED 0.56
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@H](C)O
InChIKey: BFDYQYPQNIBMER-JYIPIEKWSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to N-terminal his6-tagged human recombinant Haspin (470 to 798 residues) assessed as dissociation constant
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1292.42
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: LRGBTNJZHUARBB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 707.63, ALogP 7.47, HBA 9, HBD 0, PSA 102.41, QED 0.16
Compound (SMILES): Cc1c(C(N)=O)oc2ncn(Cc3nnn(C[C@H](O)c4cc5cc(Cl)ccc5o4)n3)c(=O)c12
InChIKey: QNZGMOZJDBNRKF-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation incubated for 10 mins by FLIPR-tetra assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.85, ALogP 1.56, HBA 11, HBD 2, PSA 168.09, QED 0.37
Compound (SMILES): CCOC(=O)[C@H](CCSC)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: DGUAWKSHWPOECC-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 546.67, ALogP 2.77, HBA 10, HBD 3, PSA 127.88, QED 0.22
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOc4ccccc4C(N)=O)c(C)c3)nc2c1
InChIKey: LDUXKZCPPPHDPU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.53, ALogP 3.78, HBA 7, HBD 2, PSA 125.76, QED 0.34
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)C(C(=O)Nc3ccccc3)C2)cc1
InChIKey: DVJPPRBYHKMKQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.54, ALogP 1.83, HBA 8, HBD 4, PSA 171.27, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)c([C@H](C)Nc1ncnc3[nH]cnc13)nn2-c1cccnc1
InChIKey: YLQPXBYZULBEHV-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 370.42, ALogP 3.57, HBA 7, HBD 2, PSA 97.2, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=C/CN(CCCc2c[nH]c3ccccc23)CCC2CCCCCC2)cc1
InChIKey: FDBMHTIQDCPJAS-UKTHLTGXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 457.71, ALogP 7.54, HBA 2, HBD 1, PSA 22.27, QED 0.3
Compound (SMILES): CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1C[C@@H](c2cnn3c(N)ccnc23)[C@H](O)[C@@H]1O
InChIKey: QZLFLMMHNNPAQR-YSFUMNCJSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L by hotspot PMT activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.66, ALogP 2.58, HBA 8, HBD 5, PSA 141.04, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/C2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: BFMSOQNGIADECS-NTCAYCPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.53, ALogP 3.9, HBA 5, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NC2CCCC2)c1
InChIKey: ZXMQJWJQVOCYQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 45 to 90 mins by Ellman's method
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.54, ALogP 4.72, HBA 6, HBD 1, PSA 81.01, QED 0.38
Compound (SMILES): C[C@@H]1Cc2cc(C(N)=O)c[n+](C)c2N1
InChIKey: OOYAYWJYWNUUKN-ZCFIWIBFSA-O
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 = 6238 nM (pChEMBL 5.210000038146973)
Descriptors: MW 192.24, ALogP -0.03, HBA 2, HBD 2, PSA 59, QED 0.61
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CC[C@H](C(=O)Nc3ccc4scnc4c3)[C@@H](F)C2)s1
InChIKey: QSZUIVPHVBAFMS-STQMWFEESA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.55, ALogP 3.05, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2O)Oc2ccccc21
InChIKey: LTOCCTIFICQBIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by biochemical assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)cc3n2)cc1CO
InChIKey: XIEZDTBDCGABPZ-ROUUACIJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR assessed as measuring phosphorylated p70S6K level by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 464.57, ALogP 3.25, HBA 8, HBD 1, PSA 80.18, QED 0.62
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: LCAIUJCVNWJJGF-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.58, ALogP 2.32, HBA 12, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RSZCHEQCLHMGAA-QLQAUNQJSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2214.61
Compound (SMILES): CC/N=C1\CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21
InChIKey: RGWBBDIISQYISM-VXLYETTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.24, ALogP 3.41, HBA 4, HBD 1, PSA 55.62, QED 0.89
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=S)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC
InChIKey: YOADZUQFLAAZQY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 534.95, ALogP 6.92, HBA 6, HBD 2, PSA 77.53, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3c(C)noc3C)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1
InChIKey: PVPJMPRHPVKUSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.55, ALogP 7.74, HBA 6, HBD 2, PSA 92.94, QED 0.23
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1C#N
InChIKey: DHHIDWWAQIGOHL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.39, ALogP 1.96, HBA 8, HBD 2, PSA 121.93, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1C/C=C/C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: WSFYKSFWHIORJP-UDTIQPANSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1832.97
Compound (SMILES): C[C@H]1COCCN1c1cc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CNCCO)cc3)nc2n1
InChIKey: WGBZONARTMXJQI-PMACEKPBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR assessed as measuring phosphorylated p70S6K level by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.61, ALogP 2.83, HBA 8, HBD 2, PSA 82.98, QED 0.5
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc3ccccc3c2)ccc1O
InChIKey: OJQZLQYFPJDTIB-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using 15-mer ssRNA oligonucleotide [AUUGUGG(m6A)-CUGCAGC as substrate by SPE-MS-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 337.34, ALogP 2.5, HBA 5, HBD 4, PSA 111.55, QED 0.57
Compound (SMILES): COc1ccc(-c2ccnc(Nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2)cn1
InChIKey: GDIKSLGSLCQIOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 220.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 590.65, ALogP 6.22, HBA 7, HBD 2, PSA 82.62, QED 0.25
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccn3)c2)c1
InChIKey: BAOACYBKKSTHLE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: UBELCIYBIARHIU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 564.03, ALogP 2.84, HBA 12, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C(N)=O)c3)ccc2F)c1
InChIKey: DYGHBBDYRMOWAC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 594.61, ALogP 5.23, HBA 6, HBD 4, PSA 142.05, QED 0.19
Compound (SMILES): COc1ccc(Br)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: UGFPVBQAEFDNIN-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.44, ALogP 1.99, HBA 5, HBD 1, PSA 82.19, QED 0.66
Compound (SMILES): N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: ZBDDMFBNDOEVJT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 576.6, ALogP 6.01, HBA 6, HBD 3, PSA 122.75, QED 0.21
Compound (SMILES): CCN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)nsc2C(C)C)nc1C(F)(F)F
InChIKey: COHMPVJFUFRFDV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells assessed as transcriptional activity by measuring fluorescence intensity by luciferase reporter assay
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 624.51, ALogP 8.96, HBA 6, HBD 1, PSA 75.55, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)O)sc2c1
InChIKey: QHZNNGJQVSKSKZ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.4, ALogP 0.53, HBA 7, HBD 2, PSA 130.5, QED 0.77
Compound (SMILES): CCc1nnc2scc(-c3ccccc3)n12
InChIKey: FMUKRZNURPLEIQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in Escherichia coli BL21 (DE3) using [Lys(Ac)5/8/12/16]-histone H4 (1 to 21residues)-GGK as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 229.31, ALogP 3.02, HBA 4, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CCCN2C(=O)C2(c3ccccc3)CCCC2)cc1
InChIKey: DGFBDBPJJUOVIJ-OAQYLSRUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.5, ALogP 4.14, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O
InChIKey: DZUCZYXRADUTMW-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) by FRET assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 387.48, ALogP 3.91, HBA 4, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cn(C)nc3cc2OC)o1
InChIKey: PTKWEPZZDJSNBS-RPBOFIJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 549.72, ALogP 5.45, HBA 8, HBD 1, PSA 102.49, QED 0.28
Compound (SMILES): CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: CSLVGODBTQVCKU-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.45, ALogP 1.91, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): CC1(C(=O)Nc2ccccc2)CCCc2sc(N)c(C#N)c21
InChIKey: NHWAUGLSPAYFGU-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12V mutant (unknown origin) assessed as dissociation constant by HSQC NMR spectroscopy analysis
Measurement: Kd = 1180000 nM (pChEMBL 2.930000066757202)
Descriptors: MW 311.41, ALogP 3.43, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): O=C(Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1)N1CCCCC1
InChIKey: QRHYGTFAKWWZQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 381.38, ALogP 3.86, HBA 6, HBD 2, PSA 100.21, QED 0.7
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: RWDZNZQNIGWZJH-UICXZYIGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1531.67
Compound (SMILES): C/C=C/OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
InChIKey: ZOIGWMUZTZBIQO-LBWVYQGJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 283.37, ALogP 0.51, HBA 5, HBD 2, PSA 98.65, QED 0.4
Compound (SMILES): Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NCc4ccccc4-n4cncn4)c3)c2)c1
InChIKey: HZIGCRSLUGEHCO-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by whole-cell patch clamp assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 491.56, ALogP 3.87, HBA 7, HBD 2, PSA 106.73, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(C)C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KFSVDRRTGTUFGD-HJXGUVRSSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2145.57
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)cc1
InChIKey: MPWVTJIAPNCTKA-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 531.96, ALogP 2.38, HBA 11, HBD 4, PSA 189.07, QED 0.22
Compound (SMILES): O=C(Nc1ccc2scnc2c1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: JXYFPSMGLHFUDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 2803 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.99, ALogP 4.05, HBA 6, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)c1cnc(NS(=O)(=O)c2ccc(Cl)cc2)nc1O
InChIKey: AMSQEBCAQWKJNH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO production measured after 24 hrs by ELISA
Measurement: EC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.77, ALogP 0.45, HBA 7, HBD 4, PSA 158.58, QED 0.56
Compound (SMILES): OCCc1cc(Nc2ccc(F)cc2)nc(N/N=C/c2ccccc2O)n1
InChIKey: UTQJKTCLROUHSF-CIAFOILYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.38, ALogP 3.05, HBA 7, HBD 4, PSA 102.66, QED 0.38
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](CCC(=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](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)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@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIKey: NAJVEKKZERRFDY-JPWWGKJHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 3427.79
Compound (SMILES): ON=C1CCC(CNc2cc(Br)cc3[nH]ncc23)CC1
InChIKey: ZAFXBQBTAXCSNF-ODLFYWEKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 337.22, ALogP 3.76, HBA 4, HBD 3, PSA 73.3, QED 0.59
Compound (SMILES): CCCCc1nnc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)o1
InChIKey: HQICMDWTUCKBHS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant DDX3X (unknown origin) helicase activity using dsRNA as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.39, ALogP 5.74, HBA 4, HBD 2, PSA 80.05, QED 0.55
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(NC(=O)CCCCCC(=O)NO)cc3)n2)c2ccccc21
InChIKey: ROPFJSRYPUWNQK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Bos-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.55, ALogP 4.77, HBA 7, HBD 4, PSA 121.17, QED 0.15
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccc(F)cc4N)s3)nc(C)n2)CC1
InChIKey: QTPYAODLDLIYCI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 456.55, ALogP 3.1, HBA 9, HBD 3, PSA 112.3, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIKey: OKSTUVIILUWJSQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.75, ALogP 4.31, HBA 5, HBD 1, PSA 87.88, QED 0.62
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: VPAIMLZIMXXQLG-DJRMSAAUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1566.58
Compound (SMILES): Cn1c([C@@H]2C[C@@H](OCc3ccc(C(=O)NO)cc3)CN2c2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: QKHLYUBYWUGYQM-BEFAXECRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.99, ALogP 2.07, HBA 12, HBD 4, PSA 198.3, QED 0.2
Compound (SMILES): CC1CCN(CCC2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7R (unknown origin) assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): Oc1ccccc1/C=N/Nc1nc(Nc2cccc(Cl)c2)nc(NN2CCOCC2)n1
InChIKey: NMSNTQSFSRYGSD-LPYMAVHISA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.9, ALogP 3.08, HBA 10, HBD 4, PSA 119.82, QED 0.32
Compound (SMILES): COc1ccc(-c2cnc3c(c2)nnn3-c2ccccc2)cc1OC
InChIKey: QFWTYDYTUMGDGW-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK (unknown origin) by KINOMEscan analysis
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.36, ALogP 3.5, HBA 6, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3ncccc3c2)[nH]1
InChIKey: NYBMEUCDJUHMPJ-RSXGOPAZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 501.68, ALogP 5.44, HBA 5, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2OC)[nH]1
InChIKey: XRDOFKVGBAKJRK-IAPPQJPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 571.77, ALogP 6.33, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: RWDZNZQNIGWZJH-PGFRBXMFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1531.67
Compound (SMILES): CN(C)CCOc1ccc(CN)cc1
InChIKey: OBHPRQNPNGQGCK-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 194.28, ALogP 1.09, HBA 3, HBD 1, PSA 38.49, QED 0.76
Compound (SMILES): NC(=O)c1cnc2c(c1)CCN2
InChIKey: ZHGRXLZVOMIRKM-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 163.18, ALogP 0.15, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: FRZNMMKKSJMTPN-NCWNSJLUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1557.56
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1Cc1ccc(C(=O)NO)cc1
InChIKey: QGRVCAFJSTZTGB-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 488.48, ALogP 2.93, HBA 9, HBD 4, PSA 150.71, QED 0.2
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCc3cccc(-c4cnc(N5CCN(C(=O)CCc6cn(CCOCCOCCC(=O)NCCCCn7nc(-c8ccc9nc(N)oc9c8)c8c(N)ncnc87)nn6)CC5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: YEBIJSJJDPYSFG-ALPBTGLPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as measuring phosphorylated P70S6K incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1784.18
Compound (SMILES): COC(=O)[C@@H]1COCCN1CCOc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1
InChIKey: XHTFJTUBYAPEAW-KRWDZBQOSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 522.94, ALogP 2.81, HBA 10, HBD 1, PSA 117.62, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3cnccc3c2)[nH]1
InChIKey: YWYLSUJIODQWTL-SXOMAYOGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 515.7, ALogP 5.83, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): COc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3O)SC2=S)c1
InChIKey: RZDLHERUMFOBRU-BOPFTXTBSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.56
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2)n1
InChIKey: NKECYICDPZLBOG-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.74, ALogP 3.56, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIKey: KQVHRQCACSBEJB-VPUSJEBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 515.7, ALogP 5.75, HBA 5, HBD 2, PSA 90.98, QED 0.32