lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]n1
InChIKey: HXUXWMTVOADUHS-WNKABWIMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC2(CC(F)C2)C1
InChIKey: GJXGHHNPNGRGBH-LLVKDONJSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 388.45, ALogP 2, HBA 6, HBD 2, PSA 95.91, QED 0.84
Compound (SMILES): Cn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](O)C3)cc(C(F)(F)F)n2)c1
InChIKey: IMMNEDWNTSHMOI-SFHVURJKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 516.52, ALogP 3.21, HBA 7, HBD 2, PSA 113.24, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: FBNAXKWJSPCGRZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.46, ALogP 2.81, HBA 10, HBD 4, PSA 162.28, QED 0.29
Compound (SMILES): CSc1cc(Nc2ncnc3c2OC(C)(C)C(=O)N3)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: PRWFEEBNDGCREE-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 572.7, ALogP 6.18, HBA 9, HBD 4, PSA 135.09, QED 0.2
Compound (SMILES): COc1ccc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
InChIKey: BVCQXWUWAMEFBC-PHIMTYICSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 = 5031 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.95, ALogP 4.05, HBA 9, HBD 2, PSA 120.84, QED 0.44
Compound (SMILES): Cc1c(Nc2ncc3cc(Cl)c(C4CCN([C@@H]5COC[C@@H]5O)CC4)cc3n2)cnn1[C@@H]1CC1(F)F
InChIKey: FMKVFRKEOSUZOG-BHIFYINESA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 504.97, ALogP 4.05, HBA 8, HBD 2, PSA 88.33, QED 0.54
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCCCC2
InChIKey: RGIXBPWDKHKEFB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 452.67, ALogP 5.3, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@@H](C)Cc3nncn3C)c2)nc(C2CC2)n1
InChIKey: KZXKWROQQPFRET-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.46, ALogP 3.39, HBA 6, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): O=C1c2ccc(Oc3cccc(Oc4ccc5c(c4)C(=O)N(c4ccc(O)cc4)C5=O)c3)cc2C(=O)N1c1ccc(O)cc1
InChIKey: HSDZKNKYYOCURE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 584.54, ALogP 6.28, HBA 8, HBD 2, PSA 133.68, QED 0.22
Compound (SMILES): [2H]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC7(CNCCO7)C6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIKey: JAYGVNYXNZUJFW-LZZVCEBGSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TLR8 by cell based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.68, ALogP 2.62, HBA 9, HBD 1, PSA 86.12, QED 0.53
Compound (SMILES): NCc1cccc(-c2n[nH]c3cc(-c4ccc(O)cc4)ccc23)c1
InChIKey: XQWDSTDIHSEBJL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) (458 to 765 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 315.38, ALogP 4.06, HBA 3, HBD 3, PSA 74.93, QED 0.53
Compound (SMILES): CCOC(=O)Cn1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2CC(=O)OCC)ccc2ccccc12
InChIKey: ZNEVPYGKWWPPTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 620.67, ALogP 5.13, HBA 12, HBD 0, PSA 132.48, QED 0.16
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)ccc1F
InChIKey: NZHRDFWAYQJCRO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522, ALogP 2.4, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@H]2CCO)cc1
InChIKey: RLNHJHPJFKUJRV-LLVKDONJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 445.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.38, ALogP -0.87, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(=O)C1CC1
InChIKey: FZWPUFVVEGJNEV-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.52, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.61
Compound (SMILES): CNCCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)cc(Cl)c1
InChIKey: UYMANJVCHPKHJC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.48, ALogP 3.3, HBA 6, HBD 1, PSA 88.18, QED 0.53
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ncco5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: JNVQANHOIQVVRL-XQEONZBOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.48, ALogP 2.93, HBA 11, HBD 3, PSA 146.37, QED 0.32
Compound (SMILES): COC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2cccc(F)c2)CC1
InChIKey: ACSVNGQNRFCIFV-XEGUMIITSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Receptor Activity Assay: In a typical experiment, the OX1 and OX2 receptor agonist activity is determined in accordance with the following general experimental method. Chinese hamster ovary (CHO) cells expressing human OX1R and/or the human OX2R were grown in Iscove's modified DMEM containing glutaMAX®, 1% G418, 100 U/mL penicillin, 100 μg/mL streptomycin and 10% heat-inactivated qualified fetal bovine serum (FBS). The OX2R cells were seeded at 10,000 cells/well/50 L and the OX1R cells were seeded at 20,000 cells/well/50 μL into 384-well white tissue culture plates (Greiner; cat #781080). All cell/media reagents were from GIBCO-Invitrogen Corp. The seeded cell plate(s) were incubated at 37° C. with 5% CO2 and 85% humidity for 20-24 hours. On the day of the assay, assay-ready compound plates were prepared using an acoustic liquid handler (ECHO; Labcyte), which dispensed sufficient volume of test compound stock (10 mM in DMSO) or 100% DMSO to prepare 10 point, ½-log dilutions in a final volume of 202.5 nL/well in all test wells of a 384-well diamond plate (Labcyte). Following completion of assay-ready plates, importantly, the next three steps were performed with minimal delay: 1) 20 μl of 1× stimulation buffer was added to the compound plate using a Multidrop Combi (small cassette, Thermo Fisher Scientific cat #24073290); 2) culture medium was removed from the cell plate using the Bluewasher plate washer (gentle spin; BlueCatBio); 3) 14 μl of compound/stimulation buffer mixture was added to the cell plate using a Bravo liquid handler (Agilent) prior to incubating cell plates at 37° C. with 5% CO2 and 85% humidity for 1 or 2 hours (OX1R and OX2R, respectively). During this incubation, IP-one detection reagents were prepared (38:1:1 lysis buffer:D2:AB-cryptate reagents). Six L of mixed detection reagents were added to the cell plate using a Multidrop Combi (small cassette, Thermo Fisher Scientific cat #24073290) and incubated 60 minutes at room temperature in the dark. Fluorescence signal was detected using an Envision plate reader (Perkin Elmer) [LANCE/DELFIA Dual Enh (Em: APC 665; Ex: Cy5 620)].
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.55, ALogP 3.02, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CNc1nc(C(=O)NCC(C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
InChIKey: TYIPCBAOWKGHCK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.26, ALogP 1.77, HBA 5, HBD 4, PSA 100.27, QED 0.61
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)c2cc(S(=O)(=O)[O-])ccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NMSFAZIAACSDDW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1078.48
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccs1
InChIKey: JUFOSYKDKSXYHX-FYPRDNINSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N2CCCCC2)c1
InChIKey: ILHTZYDVADRQME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 283.35, ALogP 1.35, HBA 3, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5ccncc5C4)cc3)n2)cc1OC
InChIKey: AXKJSOCDLOSUDW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 days by MTT assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 629.68, ALogP 4.7, HBA 11, HBD 1, PSA 137.5, QED 0.24
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(C2CC2)c1
InChIKey: FBNOHJJFTNMJSN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.63, ALogP 2.48, HBA 6, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): Nc1ncnc2c1c([C@H]1CCCO1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: NRQAURCOIDGAEQ-NPJGLXLGSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 520.57, ALogP 3.3, HBA 10, HBD 2, PSA 120.78, QED 0.39
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12
InChIKey: WTROTTYFRJDSKY-QKGVNLGISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.46, ALogP 2.55, HBA 7, HBD 1, PSA 99.13, QED 0.33
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)cc2F)cc1OC
InChIKey: WWDJHWDZCYJWKL-LRHLLKFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 724.61, ALogP 7.16, HBA 8, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GEHOIKOYROYGLS-CQJMVLFOSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3173 nM (pChEMBL 5.5)
Descriptors: MW 705.84, ALogP 0.63, HBA 9, HBD 8, PSA 237.36, QED 0.06
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: HBOMISXRZUHCSH-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human HDAC11 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.42, ALogP 3.15, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1c[nH]cn1
InChIKey: JXKCTJSKTAZDGB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarization plate reader
Measurement: IC50 = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 306.37, ALogP 4.19, HBA 3, HBD 3, PSA 69.14, QED 0.68
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(N6CCOCC6)nc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: YNQVBWSKSTYTLX-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.59, ALogP 1.45, HBA 8, HBD 1, PSA 107.97, QED 0.61
Compound (SMILES): CN(Cc1cncc(-n2cc(-c3ccn(C)n3)c3c(N)ncnc32)c1)CC1CC1
InChIKey: VBTPMEKRKUQAIU-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 388.48, ALogP 2.64, HBA 8, HBD 1, PSA 90.68, QED 0.55
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3cnccc3c2)cc1
InChIKey: MFLQMBSNJUUTEB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.43, ALogP 2.81, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): CN(CCS(C)(=O)=O)c1ccc2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: PLVGLLIWOQNUKE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 583.68, ALogP 3.41, HBA 12, HBD 1, PSA 146.94, QED 0.27
Compound (SMILES): COCC(=O)N(CC(C)(C)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: TZZUEYRJJXRWHE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.55, ALogP 3.26, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(OC(F)F)c3)nn2)[C@H]1O
InChIKey: FZENFIKBPODKDQ-XBSVYHDWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 700.64, ALogP 2.59, HBA 14, HBD 3, PSA 159.03, QED 0.16
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1NC(=O)c1cnn2ccc(N3CCC[C@@H](N)C3)nc12
InChIKey: QXNRGWZOIAITOU-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 528.64, ALogP 1, HBA 10, HBD 2, PSA 138.4, QED 0.48
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: AQDAWOXWBJZZJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 425.51, ALogP 4.68, HBA 5, HBD 3, PSA 88.05, QED 0.55
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(C)c1
InChIKey: DGKJKZFNUCFCQA-VQTJNVASSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 catalytic domain using FRET substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.42, ALogP 3.71, HBA 6, HBD 2, PSA 98.83, QED 0.69
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C1CC1
InChIKey: MGNARYQXFCXLNZ-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate
Measurement: IC50 = 30290 nM (pChEMBL 4.519999980926514)
Descriptors: MW 363.39, ALogP 1.51, HBA 5, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1F)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: HZXXNNSAPQBQHT-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 109.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.5, ALogP 2.12, HBA 8, HBD 3, PSA 95.82, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(SC(F)(F)F)cc1
InChIKey: SADIPNOMOKUZIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.4, ALogP 2.68, HBA 5, HBD 1, PSA 97.54, QED 0.61
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: SQUKNIJRZTUQBU-OAQYLSRUSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.58, ALogP 2.93, HBA 10, HBD 3, PSA 127.47, QED 0.39
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCNCC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: HWWOWSDXQIZWHB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 538.7, ALogP 2.36, HBA 10, HBD 4, PSA 129.9, QED 0.38
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2nsnc12
InChIKey: JTXHCNQKUYPBCR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.63, ALogP 1.61, HBA 9, HBD 1, PSA 113.96, QED 0.48
Compound (SMILES): CCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ROIBLPDAKVZLFD-NTOYLDHZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in HEK293 cell assessed as inhibition of cAMP concentration incubated for 1 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1651.98
Compound (SMILES): COc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIKey: DUAGJVFSWKNHNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Enzymatic Activity Assay: Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (5 mU to 10 mU) was incubated with 25 mM Tris (pH 7.5), 0.02 mM EGTA, 0.66 mg/ml of myelin basic protein, 10 mM magnesium acetate, and [33P-ATP] (specific activity of about 500 CPM/pmol, concentration as required). The reaction was initiated by addition of Mg-ATP mix. After incubation for 40 min at room temperature, the reaction was stopped by addition of 5 μl of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCC(=O)N(C)C)c12
InChIKey: NVQOIJZVHOKFNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 532.99, ALogP 3.78, HBA 7, HBD 2, PSA 130.17, QED 0.35
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3cccnc3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: RJLDCBSYXNJSLN-INIZCTEOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at P2X3 receptor (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 507.93, ALogP 3.18, HBA 8, HBD 2, PSA 131.57, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: NLVRHQFXQFSBQK-XWGVYQGASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.68, ALogP 2.43, HBA 8, HBD 4, PSA 164.7, QED 0.27
Compound (SMILES): COc1cc(N2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2cc[nH]n2)n1
InChIKey: WAOZMJFYNREQLU-MJWYEJTISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of full length human N-terminal GST-fusion tagged IRAK4 expressed in baculovirus expression system using FAM-labelled peptide as substrate preincubated for 10 mins followed by substrate addition and further incubated for 1 hr in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 863.06, ALogP 4.49, HBA 12, HBD 5, PSA 198.01, QED 0.11
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCC[C@@H]3O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: AFZMZLHHVUIZBS-INIZCTEOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 586, ALogP 6.72, HBA 6, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): Cc1cc(C)cc([C@H]2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1
InChIKey: NIPTUMFVYBXSMZ-QFIPXVFZSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (PRMT6-dependent H4R3 asymmetric di-methylation in HEK293T cells)) EUB0000272b PRMT6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.4, ALogP 5.62, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CC[C@@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
InChIKey: VPAHYLNIDWFBPW-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human C-terminal sEH (222 to 555 residues) expressed in Escherichia coli BL21-DE3 using PHOME as substrate assessed as reduction in 6-methoxy-2-naphthaldehyde formation incubated for 30 mins followed by substarte addition and measured after 30 mins by fluorescence based assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: JZYDUAVAMKYBJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.51, ALogP 4.04, HBA 6, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): Cc1ccn(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CC(N)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ZXCCVKWYGQEAQI-WJKQRCEYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 545.58, ALogP 1.88, HBA 12, HBD 3, PSA 155.39, QED 0.29
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)CC1
InChIKey: GOOHQQKXWCOUPK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.52, ALogP 2.72, HBA 7, HBD 1, PSA 93.17, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(=O)N(C)C)cs2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RJVFPRRKAKVBCE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 592.74, ALogP 5.08, HBA 7, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): CCN(CCO)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: FZMKVQZVEVRANJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 316.79, ALogP 3.1, HBA 4, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): O=C(O)[C@H](OCc1cnnn1[C@@H](Cc1ccccc1)C(=O)O)[C@@H](OCc1cnnn1[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: JGOUMRCAYPEPNB-CJRSTVEYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 608.56, ALogP 1.25, HBA 12, HBD 4, PSA 229.08, QED 0.13
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIKey: BZKIOORWZAXIBA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.89, ALogP 3.65, HBA 7, HBD 2, PSA 122.61, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(N)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: IINKXBIZCVHLTO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 439.52, ALogP 4.4, HBA 8, HBD 2, PSA 117.76, QED 0.43
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: QYKZTRNPYFHNAG-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 421.82, ALogP 3.89, HBA 6, HBD 2, PSA 131.55, QED 0.46
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GIZRMCORNKTMDA-MLCQCVOFSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 671.83, ALogP 0.44, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(N2CCN(C(=O)c3ccccc3N(C)C)CC2)c1
InChIKey: FTNOXFRCOIJEQU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.79, ALogP 4.89, HBA 7, HBD 1, PSA 102.5, QED 0.28
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIKey: GJRTWLANOHCWDL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.45, ALogP 4.38, HBA 6, HBD 3, PSA 101.74, QED 0.41
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(OCCC4CC4(F)F)cc3c2F)S(=O)(=O)N1
InChIKey: NPMGFSKWFRNUOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 416.38, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.78
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(/C(=N/O)Nc2ccc(F)c(Br)c2)cc1NC(=O)Nc1cncnc1
InChIKey: QSVKFMLOZNPKJJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 572.48, ALogP 6.39, HBA 6, HBD 4, PSA 114.77, QED 0.1
Compound (SMILES): Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cn1
InChIKey: YEQLIQZCYJPPOO-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.4, ALogP 3.75, HBA 6, HBD 0, PSA 51.25, QED 0.54
Compound (SMILES): Cc1csc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)n1
InChIKey: WSRDZFYHMPCZFJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H] ZM241385 from human recombinant A2A adenosine receptor expressed in HeLa cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 339.38, ALogP 1.5, HBA 9, HBD 1, PSA 103.99, QED 0.59
Compound (SMILES): Cc1cc(Br)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: XJLACTQPUJBHDP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 428.33, ALogP 4.44, HBA 6, HBD 1, PSA 64.86, QED 0.67
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cc(Cl)cc1Nc1nc2ccccc2s1
InChIKey: ATDUOZTWAARLJK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 469.05, ALogP 5.84, HBA 5, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(-c5ccccc5)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: MXKGWRJPMUEOCU-FVHUTFJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 490.6, ALogP 4.46, HBA 7, HBD 1, PSA 80.59, QED 0.37
Compound (SMILES): COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1N
InChIKey: LSEFNNABEULOGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 382.47, ALogP 2.23, HBA 7, HBD 3, PSA 105.4, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc5ccc(/C=C/C6=[N+]7C(=Cc8ccc(-c9cccs9)n8[B-]7(F)F)C=C6)cc5)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: FKNRJXJOVAUZEB-SDNWHVSQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to NLuc human A1 adenosine receptor expressed in HEK293-A cells in presence of 1 uM SLV320 by NanoBRET binding assay
Measurement: Kd = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 1118.13
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@@H](CCC)c1ncccc1F
InChIKey: HBOUBVJSLHNSNT-YLBAAZJRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 490.56, ALogP 5.58, HBA 7, HBD 1, PSA 81.65, QED 0.34
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: NABQFUFPOOPQTI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 5845 nM (pChEMBL 5.230000019073486)
Descriptors: MW 546.72, ALogP 5.63, HBA 6, HBD 1, PSA 79.26, QED 0.27
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@@H](O)C3)ccn2)c1
InChIKey: CESKTDTZYFEGET-KBXCAEBGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.54, ALogP 2.52, HBA 8, HBD 2, PSA 113.24, QED 0.55
Compound (SMILES): c1ccc([C@]2(CCNCc3scc4c3CCC4)CCO[C@]3(CCOC3)C2)nc1
InChIKey: LTBSXKNJCNNQFE-DHIUTWEWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.57, ALogP 4.02, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccoc2)[C@H]2C=C[C@@H]1C2
InChIKey: SLKSOMMHRLEOCJ-YHFSLCLQSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.56, ALogP 3.8, HBA 7, HBD 3, PSA 126.38, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](/C=C/C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: VJDQYOVJAMBDCG-QKXWEHTDSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3522.31
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(O)(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIKey: BCWGYXZJWGOEML-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 705.86, ALogP 4.98, HBA 10, HBD 4, PSA 143.88, QED 0.16
Compound (SMILES): Clc1cccc(-c2n[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: OYGHHMMMYPPFQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.76, ALogP 2.51, HBA 5, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): CCOc1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: OAEVSFGKJBMVRJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 382.87, ALogP 3.04, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): COc1cc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)cc(OC)c1OC
InChIKey: RHJGTOMAWYAOCO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.52, ALogP 3.02, HBA 8, HBD 3, PSA 119.01, QED 0.27
Compound (SMILES): Cc1[nH]c2ncc3cc2c1-c1cn(nc1C(F)(F)F)CCCC(=O)N(C)Cc1nn(C)c(C#N)c1-3
InChIKey: MNPDDWGYJIGNTR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 482.47, ALogP 3.78, HBA 7, HBD 1, PSA 108.42, QED 0.41
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccc(C#N)c5)cc4F)cc3n2)CC1
InChIKey: KKNXJZMTIWJEEF-GDLZYMKVSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 481.58, ALogP 5.6, HBA 6, HBD 2, PSA 85.07, QED 0.39
Compound (SMILES): CN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCC1=O
InChIKey: IMSFHJBONZQKCR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.44, ALogP 2.58, HBA 6, HBD 1, PSA 84.63, QED 0.51
Compound (SMILES): CCOC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](C)NC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: LQHYJKIOYASPPP-MQLCVDCJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, AngII from AT1R (unknown origin) expressed in Escherichia coli BL 21 (DE3) incubated for 2 hrs by radioimmunoassay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 597.68, ALogP 3.5, HBA 7, HBD 5, PSA 154.06, QED 0.13
Compound (SMILES): CC(CN(C(=O)c1ccco1)c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: AAHOFHOQVOSTQY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 402.54, ALogP 5.27, HBA 3, HBD 0, PSA 36.69, QED 0.54