lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1cc(-c2ccc(OCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: KAIWKTWZDNHUSW-WBCKFURZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled JQ1 from His6/TEV cleavage site fused human BRD4 (residues N44 to E168) expressed in Escherichia coli BL21 (DE3) incubated for 60 min by Fluorescence polarization assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 915.56, ALogP 8.6, HBA 11, HBD 3, PSA 155.83, QED 0.09
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N4CCCCC4)ccc3n2CCC(C)C)cc1
InChIKey: DMOAIGPIPAOVKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 546.76, ALogP 7.36, HBA 5, HBD 1, PSA 76.46, QED 0.23
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOC[C@H]3CO)nc(N3CCOCC3)n2)cn1
InChIKey: BCEYGOFNIRKGDZ-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 440.43, ALogP 1.17, HBA 9, HBD 2, PSA 109.86, QED 0.72
Compound (SMILES): Cc1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cc1
InChIKey: BUAQDQOVNQEOAY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 335.45, ALogP 3.97, HBA 3, HBD 1, PSA 59.22, QED 0.9
Compound (SMILES): CCCN1CCN(c2cccc(C3CN(C)CCN3C(=O)OCc3ccccc3)c2)CC1
InChIKey: CLWPAPPLOVGZLY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.6, ALogP 3.84, HBA 5, HBD 0, PSA 39.26, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
InChIKey: BNPMLGWISKFZPR-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 390.49, ALogP 3.75, HBA 5, HBD 1, PSA 71.25, QED 0.72
Compound (SMILES): Brc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: WJXHRFTUOOARPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 489.42, ALogP 5.25, HBA 4, HBD 2, PSA 75.18, QED 0.3
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-n4cnc(C)c4)c3)c(C)n2)c(=O)[nH]1
InChIKey: GGKMTJKMGZTJPH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.45, ALogP 3.25, HBA 8, HBD 2, PSA 110.61, QED 0.51
Compound (SMILES): Nc1cccc2c1CCNC2c1ccccc1
InChIKey: SJAZZYOCOXNSIX-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to GID4 (124 to 289) (unknown origin) assessed as dissociation constant measured by isothermal titration calorimetry assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 224.31, ALogP 2.5, HBA 2, HBD 2, PSA 38.05, QED 0.73
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
InChIKey: FRHAUEWLDCMDAJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1179.08
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCC(=O)NO)c3)c2n1
InChIKey: RBVNSTORMBQZHN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.47, ALogP 3.16, HBA 9, HBD 3, PSA 141.32, QED 0.2
Compound (SMILES): Cc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: OYUXGMDLDGPRJH-CYFREDJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.54, ALogP 4.43, HBA 5, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: JLNSNXWIZOYTBT-CMDGGOBGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 347.35, ALogP 2.05, HBA 6, HBD 2, PSA 132.4, QED 0.36
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)cnn23)c1
InChIKey: QLRGZHSLCMSKID-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 V555L mutant using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 332.37, ALogP 2.16, HBA 6, HBD 1, PSA 77.11, QED 0.62
Compound (SMILES): OC[C@]1(c2ccccc2)NC[C@H](O)[C@H]1O
InChIKey: WOGBPTSLHJLKOL-HBNTYKKESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 209.25, ALogP -0.8, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc4c3OCCO4)CC2)nc2ccccn12
InChIKey: MCEZEYQBZANHFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 437.54, ALogP 2.65, HBA 8, HBD 0, PSA 64.24, QED 0.51
Compound (SMILES): CCCCN(CCc1c[nH]c2cc(O)ccc12)CCC1CCCCCC1
InChIKey: KRICXPIAKQTZMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 70639 nM (pChEMBL 4.150000095367432)
Descriptors: MW 356.55, ALogP 5.88, HBA 2, HBD 2, PSA 39.26, QED 0.55
Compound (SMILES): CCN(Cc1cc2c(C)cn(CCC#N)c(=O)c2s1)c1ccc(F)cc1
InChIKey: ULTWRMWEWHTTTF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 4.45, HBA 5, HBD 0, PSA 49.03, QED 0.64
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)c(F)c1
InChIKey: XHWITOQXWOOYIJ-HNNXBMFYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 446.39, ALogP 0.94, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3cccnc3)cc2C1=O
InChIKey: VTFJFSGVIVLQOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.54, ALogP 3.56, HBA 7, HBD 1, PSA 93.01, QED 0.43
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CN1CCN(CC(C)(C)C)CC1=O
InChIKey: QKFVZMWVDXKFIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of pBTK in human whole blood
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 477.61, ALogP 3.07, HBA 8, HBD 2, PSA 99.41, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2C1CCCC1
InChIKey: RMMPBHNGMQADKO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 593.51, ALogP 7.68, HBA 7, HBD 2, PSA 94.48, QED 0.2
Compound (SMILES): CCN(c1cc(-c2ccc(OCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: UOTPJXAROHNZGU-GWHBCOKCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled JQ1 from His6/TEV cleavage site fused human BRD4 (residues N44 to E168) expressed in Escherichia coli BL21 (DE3) incubated for 60 min by Fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 957.64, ALogP 9.77, HBA 11, HBD 3, PSA 155.83, QED 0.08
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccc(Cl)c(Cl)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: INJASJVXDYNIOZ-MOFBGKAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 620.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 570.56, ALogP 6.35, HBA 5, HBD 1, PSA 51.16, QED 0.44
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OCCNC(C)=O)c1
InChIKey: SBIPNZHRIGJIEI-RUZDIDTESA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 558.65, ALogP 4.28, HBA 7, HBD 4, PSA 143.42, QED 0.12
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CSCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VBHJTRJFKDJUNR-HJKWLTBHSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human C-terminal domain DNMT3b catalytic domain (568 to 853 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 45 mins in presence of DNMT3L by liquid scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 550.6, ALogP -1.48, HBA 16, HBD 6, PSA 229.91, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WYZGPGZJNOPQLB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in human HEK-293T cells using fluorescent peptide RHKKAc as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 401.51, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCN(CC)CC4)c(O)c3)ccc21
InChIKey: ORPULOMMTSRRKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.57, ALogP 4.51, HBA 6, HBD 1, PSA 62.24, QED 0.58
Compound (SMILES): OCCCN1CCCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIKey: ONAFBVDWEXCSIP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to sigma 1 receptor expressed in guinea pig brain membrane assessed as inhibition constant
Measurement: Ki = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.43, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): c1ccc2c(c1)OCCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: PHNIGFKEVUZXAI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.4, ALogP 4.56, HBA 4, HBD 2, PSA 62.83, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1
InChIKey: JJPWKYIZLQQUOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.52, ALogP 3.45, HBA 7, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): CCCOc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: BGGKZTNKQVGZMH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as transactivation of cAMP-responsive element incubated for 18 hrs by Dual-Luciferase reporter assay based luminometer analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 4.6, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nc(-c2cn(C)c3ccccc23)c2cccnc2n1
InChIKey: HEHQNVFXABRSAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 602.7, ALogP 4.98, HBA 11, HBD 2, PSA 126.22, QED 0.22
Compound (SMILES): N#Cc1ccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: DNXADBAIQDIPQK-ZGXZGNMSSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to human NNMT assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 21.23 nM (pChEMBL 7.670000076293945)
Descriptors: MW 508.54, ALogP -0.28, HBA 12, HBD 5, PSA 209.66, QED 0.24
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccc(Br)cc3)cc2)S1
InChIKey: IFJXVWSHPAFIAU-ZVHZXABRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 562.45, ALogP 5.53, HBA 6, HBD 1, PSA 88.07, QED 0.4
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C(=O)NCC#N)C1
InChIKey: CKNRUSAGBVEOGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 299.34, ALogP 0.27, HBA 6, HBD 2, PSA 100.94, QED 0.79
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC3CC4(C3)CN(CC3CCOCC3)C4)nn2)c1
InChIKey: ADMPICHNNHZPIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 416.93, ALogP 4.24, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): COc1cc(CCNCc2cccc3c2OCO3)c(OC)cc1C#N
InChIKey: CFFGJOIVRPVLGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 340.38, ALogP 2.64, HBA 6, HBD 1, PSA 72.74, QED 0.78
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCNCC4)cc3n2)c(OCCCN2CCCC2)c1
InChIKey: HNAOUDHYGDCBQL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 435.57, ALogP 3.28, HBA 7, HBD 1, PSA 54.27, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccccc2O)cc1
InChIKey: MOSYWKMFSSCRBJ-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.34, ALogP 0.8, HBA 5, HBD 3, PSA 121.85, QED 0.57
Compound (SMILES): N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)ncc2Cl)cc1
InChIKey: IEVUGBBRYUOSTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.05, ALogP 4.09, HBA 8, HBD 2, PSA 106.41, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)cc1N1CCNCC1
InChIKey: CLJDTPHSRUGUPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5HT6R expressed in CHO cells assessed as inhibition of 5HT-stimulated cAMP accumulation incubated for 4 hrs by luminescence counter analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.91, ALogP 3.89, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): COc1cc(Nc2nc(CNCC3CCN(C)CC3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: BEEPNOPDXUGEBT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 516.65, ALogP 4.83, HBA 8, HBD 3, PSA 96.56, QED 0.28
Compound (SMILES): Cc1cc(N)nc(CCCN(C)C)c1
InChIKey: UOGCIQPLIAZGRO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 193.29, ALogP 1.47, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): CC(=O)N1CCN(c2cc(F)cc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)CC1
InChIKey: DTKJRMMWEXPPEW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as reduction in H3K36me3 incubated for 3 days by in-cell western assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 412.44, ALogP 3.68, HBA 3, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): O=C(c1ccccc1F)N1CCN(Cc2c(-c3ccc(Br)cc3)nc3ccccn23)CC1
InChIKey: NABAWQRCDXXOMF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition In Vito Assay: The investigations on the inhibition of the recombinant TASK-1 and TASK-3 channels were carried out using stably transfected CHO cells. Here, the compounds according to the invention were tested with administration of 40 mM of potassium chloride in the presence of a voltage-sensitive dye for high-throughput screening of potassium channel from Molecular Devices FLIPR Application Note: Measuring membrane potential using the FLIPR membrane potential assay kit on Fluorometric Imaging Plate Reader (FLIPR) systems. The activity of the test substances was determined as their ability to inhibit a depolarization induced in the recombinant cells by 40 mM potassium chloride.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 493.38, ALogP 4.86, HBA 4, HBD 0, PSA 40.85, QED 0.41
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C[C@@H](Cc1ccc(F)cc1)C2)c1ccccc1
InChIKey: KSQMGWVHHXRWKF-XYEHWOGUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 339.45, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ZBPLMNKLJHKRJP-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 468.34, ALogP 6.27, HBA 5, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: CLARJVWOEFSGDJ-CYBMUJFWSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 488.37, ALogP 2.57, HBA 8, HBD 1, PSA 105.9, QED 0.47
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CC1)C2
InChIKey: ZDRPDEFDVKGPFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 407.45, ALogP 4.06, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCCC(=O)NO)n2)o1
InChIKey: FCIAWMPGAVAUAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.49, ALogP 2.86, HBA 10, HBD 3, PSA 154.21, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3ccco3)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: KHTYLSIHFRAWQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 360.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 504.55, ALogP 5.88, HBA 7, HBD 4, PSA 135.17, QED 0.2
Compound (SMILES): O=C(OCc1ccccc1)N1CCOCC1c1cccc(N2CCN(C3CCCC3)CC2)c1
InChIKey: JEAHRMVLQDOFBM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.6, ALogP 4.46, HBA 5, HBD 0, PSA 45.25, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cc2)cn1
InChIKey: SFLQJWSAVRVOAN-KCWPFWIISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 462.59, ALogP 2.98, HBA 5, HBD 2, PSA 85.77, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1OC
InChIKey: HLSPYEFIWCWUBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 491.57, ALogP 3.54, HBA 6, HBD 2, PSA 120.61, QED 0.39
Compound (SMILES): Cl.Oc1c(Br)cccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: PONFZHXXQYSOSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)cc1
InChIKey: WQIVPDKBAHQPEF-LQKURTRISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 473.96, ALogP 3.86, HBA 6, HBD 1, PSA 79.59, QED 0.33
Compound (SMILES): COc1ccc(C2CC(c3ccc(C(F)(F)F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: UYCCXFIFQCPLTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 535.54, ALogP 4.73, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CC[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: OJAZQFYFIVPIPW-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 342.33, ALogP 1.31, HBA 5, HBD 2, PSA 77.15, QED 0.88
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(C(=O)O)cn2)cc1C#N
InChIKey: MWTQXEAIRBISCL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Mixed-type inhibition of xanthine oxidase (unknown origin) assessed as inhibitory constant of enzyme-substrate complex using xanthine as substrate at varying concentrations preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 283.29, ALogP 2.5, HBA 5, HBD 1, PSA 96.1, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(=O)NCC(C)=O
InChIKey: CHIKJGTYMJUDGE-BTRGJUCVSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Displacement of ARC-1063 fluorescent probe from recombinant human PKAC-alpha assessed as dissociation equilibrium constant preincubated for 1 hr followed by photoluminescent probe addition by time-gated luminescence intensity based assay
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1081.34
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DTYUAFQIQYXAKJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 636.72, ALogP 3.15, HBA 11, HBD 4, PSA 174.26, QED 0.15
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3cnc(N4CCC(N5CCN(C)CC5)CC4)nc3)nc2)c1F
InChIKey: MIOPZVIHARQDEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in sf21 insect cells preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 556.62, ALogP 3.1, HBA 11, HBD 1, PSA 101, QED 0.42
Compound (SMILES): CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIKey: NNGVMERLTTVLQP-UKPAFZAXSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated-labeled BTK-selective probe binding to BTK in human Ramos assessed as target occupancy pretreated for 1 hr followed by probe addition measured for 18 hrs by AlphaScreen assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 623.74, ALogP 4.65, HBA 10, HBD 1, PSA 129.43, QED 0.23
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: HSEFCXOBQPYSAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 267.29, ALogP 2.36, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3nc(-c4cnn(C)c4)cnc3c2)c1
InChIKey: YYMGAHUGGLEVAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 V555L mutant using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.56, ALogP 4.18, HBA 8, HBD 1, PSA 77.33, QED 0.41
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
InChIKey: FULJWWXLSFUQQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 35.72 nM (pChEMBL 7.449999809265137)
Descriptors: MW 813.91, ALogP 5.42, HBA 10, HBD 5, PSA 200.8, QED 0.06
Compound (SMILES): O=C(NCCC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: JSKZIEAWHDKUDG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.61, ALogP 5.37, HBA 4, HBD 3, PSA 90.12, QED 0.29
Compound (SMILES): O=C(COc1cc(F)ccc1[N+](=O)[O-])NCCN1CCN(Cc2ccccc2)CC1
InChIKey: LFMKGNKNBKYFSY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.45, ALogP 2.05, HBA 6, HBD 1, PSA 87.95, QED 0.5
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: QOCXPFRFZAKBPW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 179.8 nM (pChEMBL 6.75)
Descriptors: MW 463.87, ALogP 6.64, HBA 7, HBD 2, PSA 71.96, QED 0.33
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccc(Cl)cc5)CC4)C3)c2cc1OC
InChIKey: OKDBVFUGMDQFGQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) preincubated for 20 mins followed by substrate addition and measured after 1 hr by PEDlight AMP detection reagent based luminescence assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 468, ALogP 3.95, HBA 7, HBD 0, PSA 53.96, QED 0.54
Compound (SMILES): O=C(C1CCCCC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: LCXAXLLXBJPQFP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 541.7, ALogP 7.08, HBA 7, HBD 0, PSA 98.15, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(=O)/C(=C/c1cccnc1)C2
InChIKey: LQWRPNYOMCCISX-CXUHLZMHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 335.4, ALogP 4.23, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3cnc(N)c(C(=O)NC[C@@](C)(O)C(F)(F)F)n3)cc2)CC1
InChIKey: YGTDTVKAZAIEIJ-JOCHJYFZSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.54, ALogP 2.29, HBA 7, HBD 3, PSA 107.61, QED 0.56
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccc(OCC)cc2)CC1
InChIKey: QPFJLWMNMJKMBL-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of GST-tagged human TET1 (583 to 633 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.36, ALogP 2.22, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1F
InChIKey: HQYDIXGOMHKCKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment by TR-FRET assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 479.82, ALogP 6.46, HBA 4, HBD 3, PSA 91.15, QED 0.28
Compound (SMILES): CC(=O)SCCCCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21
InChIKey: IYGAUBWYNWNTKT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.69, ALogP 6.43, HBA 4, HBD 1, PSA 51.1, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)cc2F)ccn1
InChIKey: KCBBDWLXBHSCCC-AWEZNQCLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 363.41, ALogP 3.74, HBA 4, HBD 2, PSA 77.24, QED 0.79
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)NCc2ccc(Cl)cc2)c2ccccc21)NO
InChIKey: UBLBCQRYDFNHSB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 427.93, ALogP 4.68, HBA 4, HBD 3, PSA 83.36, QED 0.25
Compound (SMILES): Nc1ncc(-c2cnn(CC3CCNCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: ZOMQASFZVQEKHR-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 408.55, ALogP 2.86, HBA 6, HBD 2, PSA 89.07, QED 0.81
Compound (SMILES): N=C(N)NCCCN(CCCN)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: ALBPVVFHRWZNEG-SDPXSBNPSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 422.49, ALogP -2.45, HBA 11, HBD 7, PSA 210.47, QED 0.12
Compound (SMILES): COc1cc(Nc2nc(CNCc3cccnc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: KETNTKCUALKWED-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.57, ALogP 5.08, HBA 8, HBD 3, PSA 106.21, QED 0.25
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCCCC(F)(F)F)cc2)CC1
InChIKey: MZXDTNDATCLJJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 482.52, ALogP 4.75, HBA 4, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): O=C1NC[C@@H](c2ccccn2)[C@@H](O)c2cc(Cl)c(Cl)cc21
InChIKey: INMXVPIDJYQHLS-HZMBPMFUSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of recombinant human PARP3 using IRE-1 as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 323.18, ALogP 2.95, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): CCC(O)(CC)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: UURQNWXEVMJFBX-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 336.44, ALogP 3.7, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3)c(N)n2)CC1
InChIKey: GLNIMWWORHHZSV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.45, ALogP 2.53, HBA 6, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: AWROBCBHWLXJPJ-GTNSWQLSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 581.58, ALogP 1.76, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCN3CCC(Oc4ccccc4Cc4ccccc4)CC3)C(N)=O)=[N+]1[B-]2(F)F
InChIKey: ONHVKLIYWSZJJZ-VYUUOWPSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1101.12
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1[C@@H](C)c1ccc(F)cc1
InChIKey: JHWYKCLGMJMUPA-HNNXBMFYSA-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 Kinase Glo luminescence assay
Measurement: IC50 = 139.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.48, ALogP 6.18, HBA 4, HBD 1, PSA 59.39, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/C=C/c3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIKey: NYNICPYINLZJRU-LGFPMUJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2787 nM (pChEMBL 5.550000190734863)
Descriptors: MW 486.56, ALogP 4.12, HBA 9, HBD 4, PSA 147.28, QED 0.2
Compound (SMILES): CCOc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12
InChIKey: QITQEGZWQYEIGT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 456.53, ALogP 3.93, HBA 8, HBD 2, PSA 122.61, QED 0.41
Compound (SMILES): CC[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2)C(N)=O
InChIKey: AFIWRMSGZOGOIP-JSGCOSHPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reduction in PRAS40 phosphorylation after 24 hrs by electrochemiluminescent assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 439.39, ALogP 2.51, HBA 7, HBD 2, PSA 111.71, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccccc2)c1
InChIKey: QMKNNEGMFCGQTO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.53, ALogP 7.77, HBA 6, HBD 2, PSA 62.73, QED 0.26
Compound (SMILES): COc1ccccc1OCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XNPKKTJJUINFAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.49, ALogP 3.09, HBA 8, HBD 4, PSA 123, QED 0.29
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: KUQLTAUECPDOLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 361.45, ALogP 2.92, HBA 7, HBD 1, PSA 68.68, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2C
InChIKey: JHEWPSFLMCUPRO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1/2 (unknown origin)
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.57, ALogP 5.1, HBA 5, HBD 2, PSA 121.35, QED 0.34
Compound (SMILES): Nc1nccc(-c2sc(C3CCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: YFTCMSQTEOCRBN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of Gal4-tagged human PXR transfected in human HeLa cells preincubated for 16 hrs followed by luciferin addition and measured after 10 mins by luminescence method
Measurement: EC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 532.57, ALogP 4.49, HBA 8, HBD 3, PSA 122.89, QED 0.33
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2cc1OC
InChIKey: PQGJOBKTUTTWKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 2.85, HBA 7, HBD 1, PSA 79.4, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(Cl)c(F)c2F)cc1
InChIKey: BQGMZZFRDVBPCD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.81, ALogP 3.37, HBA 4, HBD 2, PSA 86.71, QED 0.23