lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5cnc(C(=O)N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: RCBHHFGFTXJKBC-PEFNMVFXSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 559.56, ALogP 1.88, HBA 12, HBD 2, PSA 159.33, QED 0.31
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCCNC(=O)c2cccc(C)c2)c1
InChIKey: DUHQSSMVRNELCD-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 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 600.74, ALogP 5.41, HBA 6, HBD 3, PSA 116.84, QED 0.19
Compound (SMILES): CCCN(CCC)c1ccc(C=O)cc1Br
InChIKey: WIBRZAPMVFXQDF-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.2, ALogP 3.89, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1
InChIKey: IXDWQKVBIPDMHS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 311.2, ALogP 4.07, HBA 3, HBD 2, PSA 44.62, QED 0.38
Compound (SMILES): O=C1CCCCCCCCCC[C@@H](C(=O)NCc2cccc3ccccc23)NC(=O)[C@H](CC(=O)N2CCCC2)N1
InChIKey: FBFDRWUITOGLPZ-NSOVKSMOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.73, ALogP 4.35, HBA 4, HBD 3, PSA 107.61, QED 0.52
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(-c2cn[nH]c2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: VWPJLGCERLOTTP-CYBMUJFWSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 467.45, ALogP 4.13, HBA 6, HBD 1, PSA 92.59, QED 0.48
Compound (SMILES): CCCOc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIKey: BZETZTSTJHDEFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human Btk in human Raji cells assessed as PhosY223 measured after 30 mins by cellular HTRF assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.29, ALogP 2.1, HBA 4, HBD 2, PSA 83.66, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc1C
InChIKey: BSXVCAYURAOZQO-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.48, ALogP 3.93, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: DKINZDOUKCFBKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 619.53, ALogP 5.53, HBA 3, HBD 1, PSA 103.72, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(C2=CCN(C)CC2)c(C(F)(F)F)[nH]c1=O
InChIKey: HYWLQEYVOTUGRY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 509.53, ALogP 5.35, HBA 4, HBD 2, PSA 74.43, QED 0.5
Compound (SMILES): COc1ccc(OCCN2[C@H](C)CCC[C@@H]2C)cc1.Cl
InChIKey: IEJANDJMCBZKHC-KAECKJJSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.38, ALogP 3.34, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)c(Oc2ccc(O)c(O)c2)c1
InChIKey: XSNOPFFLHSQDOV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 584.63, ALogP 4.94, HBA 9, HBD 5, PSA 180.13, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(N)=O
InChIKey: ISUSGGCFRFGSTB-XUJYPJAKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 681.8, ALogP -0.69, HBA 10, HBD 5, PSA 219.74, QED 0.25
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc2c(c1)COC2)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: BVBQNBRZGIFATQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 18770 nM (pChEMBL 4.730000019073486)
Descriptors: MW 414.38, ALogP 3.94, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): COc1ccccc1-c1nc(N)nc(-c2ccccc2)c1C#N
InChIKey: OHTSIFNHVYVBAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 302.34, ALogP 3.27, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)OC)cc3)nc12
InChIKey: ACOYAEMWMQBRTK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.44, ALogP 3.2, HBA 7, HBD 2, PSA 103.02, QED 0.49
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c3ccccc23)NC1=O
InChIKey: QPMDMJQWIZRYPX-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 576.66, ALogP 6.61, HBA 8, HBD 4, PSA 135.09, QED 0.18
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)N4CC(O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: FOMOMQNPJVDRPT-CQSZACIVSA-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 499.49, ALogP 3.16, HBA 6, HBD 1, PSA 91.56, QED 0.58
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: OGNKJQUKEAVEJP-COAFRRLOSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at 4 times Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1138.94
Compound (SMILES): CNc1ccc2ccc(CCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)n3)cc2n1
InChIKey: ALDOQUJXACXCNX-UHFFFAOYSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 464.58, ALogP 4.83, HBA 8, HBD 2, PSA 107.43, QED 0.37
Compound (SMILES): O=C1c2nc3cccc(C(F)(F)F)c3n2CCN1Cc1ccc(Cl)cc1
InChIKey: FNYVNLBRJOKWEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.77, ALogP 4.36, HBA 3, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccccc1F)CC2=O
InChIKey: BREBBHBAULZBKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.37, ALogP 4.88, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChIKey: RDROKTFULACVDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Inhibition of human STK16 in presence of [gamma-33P-ATP] by radiometric scintillation assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 533.45, ALogP 3.07, HBA 8, HBD 3, PSA 122.47, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)NC/C(F)=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)cc1Cl
InChIKey: ANJTZTOFZHZSII-UZYVYHOESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 587.89, ALogP 5.61, HBA 6, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): Clc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)s1
InChIKey: ZPKLBALPSZKICW-FIWHBWSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.95, ALogP 4.18, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: FFLJVBPCONQSQW-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Cellular target engagement assay with: ACVR1B
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1ccc2c(c1)OCO2
InChIKey: KMBVXKKQIMJFGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 350.77, ALogP 3.65, HBA 6, HBD 1, PSA 94.05, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1CCO
InChIKey: NNVCMAZWDXXBGK-GFCCVEGCSA-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 = 617.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.41, ALogP -0.53, HBA 5, HBD 2, PSA 103.94, QED 0.77
Compound (SMILES): Cc1nc(NCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KRWCFCQJKXIENS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CNc1ccc2ccc(OCc3cc(CO)cc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: PNCXXBAJAYAMAN-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 426.48, ALogP 3.66, HBA 8, HBD 3, PSA 111.11, QED 0.38
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cccc(CN)c3)cc2=O)C(C)(C)C1
InChIKey: ASYAJHDPOQMUKW-QYWNIODHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.68, ALogP 3.97, HBA 6, HBD 2, PSA 101.45, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)C2c1ccc(Br)cc1
InChIKey: KQWHDJSPWCHABU-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT assessed as reduction in AP3Aase activity measured after 45 mins by HPLC analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 434.33, ALogP 5.39, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): COC1Cc2cc(C)ccc2C1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: HNYBDJVWRPZAKN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 366.34, ALogP 2.74, HBA 3, HBD 2, PSA 71.19, QED 0.88
Compound (SMILES): C[C@H](C(=O)N(C)c1cc(F)c2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2c1)N1CCOCC1=O
InChIKey: MWXHTQHHPZLBPI-IPKGXFCISA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 in CD3/CD28 activated human CD4+ve Th cells preincubated for 15 mins followed by addition of immuno-cult and measured after 24 hrs by HTRF assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.52, ALogP 2.43, HBA 5, HBD 2, PSA 107.21, QED 0.61
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: OWUPLLATCGWWNP-MWOZDUBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 739.7, ALogP 3.35, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CC1CC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: SFNVUZGWWDUWJI-VRDCJJRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 541.69, ALogP 5.32, HBA 5, HBD 3, PSA 94.66, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2ccccn2)c(C(F)(F)F)[nH]c1=O
InChIKey: FTMJRNMCADLZMA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 491.47, ALogP 5.7, HBA 4, HBD 2, PSA 84.08, QED 0.39
Compound (SMILES): O=C1c2nc3cccc(Cl)c3n2CCN1CC1CC1
InChIKey: MHGDLTRGGROAQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 275.74, ALogP 2.56, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CSc4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: IKWHEPPIMFDIGL-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 519.64, ALogP 4.85, HBA 10, HBD 1, PSA 103.57, QED 0.31
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C)cc3)nc12
InChIKey: OQINJRWOYUTNAO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 321.43, ALogP 3.72, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: PKZCOQNBWPXDGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 569.06, ALogP 3.62, HBA 4, HBD 1, PSA 112.95, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(C)Sc3nncn3C)c2)cc1
InChIKey: ZGTQOMUTRCLCBI-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.93, HBA 6, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCN(C(C)=O)C3
InChIKey: NBUGIHJEHOFGOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 538.65, ALogP 4.13, HBA 9, HBD 1, PSA 106.67, QED 0.27
Compound (SMILES): COc1ccc(-c2cccc(C(=O)NCc3ccccn3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: XLYRZJRWGZKMSC-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 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 649.77, ALogP 5.64, HBA 7, HBD 4, PSA 138.52, QED 0.12
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)NC1=O
InChIKey: IDTRMLOMEBMZLF-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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.42, ALogP 6.01, HBA 6, HBD 4, PSA 117.27, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1Cl
InChIKey: OWBCLDZZBREDER-FLVLSHQESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 64314 nM (pChEMBL 4.190000057220459)
Descriptors: MW 343.81, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccncc3)c12
InChIKey: MSJVVYBVCYREFU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 240.27, ALogP 2.34, HBA 4, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2F)n1
InChIKey: WCUZLTIGCNKTAM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 304.33, ALogP 3.86, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): C[C@H]([C@H](C)N1CCNC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: DARNFXCXELGQKU-DTWKUNHWSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human TOP2B assessed as reduction in relaxation of supercoiled DNA using kDNA as substrate incubated for 30 min
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.32, ALogP -1.85, HBA 5, HBD 2, PSA 81.75, QED 0.59
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4ccc5c(C)ncnc54)c3)cc2n1
InChIKey: IBMOSCRPIZEELM-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 4.29, HBA 7, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: XGCLYPPRQZTIBB-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 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.42, ALogP 2.74, HBA 3, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)c2ccc(N3CCN(C(=O)CCCCCCCn4c(=S)[nH]c5ccccc5c4=O)CC3)cc2)cc1)c1ccccc1
InChIKey: CZGDEAFDAONGHS-CLOQWIPESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 917.19, ALogP 9.77, HBA 8, HBD 4, PSA 139.77, QED 0.03
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CCC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: RGAAGDNMRXFIBD-RBISFHTESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.56, ALogP 3.29, HBA 6, HBD 2, PSA 117.28, QED 0.62
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2ccccc2n1
InChIKey: QXHQVQKQUHRYAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.46, ALogP 5.43, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): Cc1nc2sccn2c1CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: JGFPJYXRZZILFZ-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 477.59, ALogP 2.84, HBA 7, HBD 1, PSA 87.02, QED 0.58
Compound (SMILES): O=C(c1c(-c2ccc(O)cc2)oc2ccc(O)c(CNCC3(O)CC3)c12)N1CCC1
InChIKey: HGVWXJPSAGTUKT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.45, ALogP 2.97, HBA 6, HBD 4, PSA 106.17, QED 0.5
Compound (SMILES): CCCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIKey: QQCQSVTXVRDJPO-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 456.55, ALogP 3.81, HBA 5, HBD 0, PSA 48.91, QED 0.6
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cccc(NC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)cc2/C1=C/c1cnc[nH]1
InChIKey: YJCWUJKWNBKVAH-QFEZKATASA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant full length human His-tagged PDK1 expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 592.56, ALogP 4.9, HBA 6, HBD 4, PSA 137.98, QED 0.2
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)NCC3CC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: BXALFGQEFJIKMM-HSZRJFAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 527.67, ALogP 4.2, HBA 5, HBD 2, PSA 91.64, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: ILLPEEHGGCRJKL-NYWHFVPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1344.34
Compound (SMILES): C[C@H](Nc1ncc(C(=O)N2CC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: SEQJIUQVLMMOLR-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 354.41, ALogP 1.69, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): C[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIKey: DQGBARZZIIDDAZ-INIZCTEOSA-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 = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.51, ALogP 2.43, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1cncc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)c1
InChIKey: RJPMIRYHUNJIGK-ZJSXRUAMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 26610 nM (pChEMBL 4.579999923706055)
Descriptors: MW 571.99, ALogP 4.41, HBA 5, HBD 4, PSA 112.22, QED 0.34
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2cncc(C(=O)NC3CC3)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: FBCDEUVWKYLRJV-AWEZNQCLSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.93, ALogP 5.07, HBA 4, HBD 3, PSA 100.19, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cn(C[C@@]2(O)CCN(C(=O)[C@H](CO)CC3CCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: SURQKOABNLFGKI-JHOBJCJYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 523.67, ALogP 3.01, HBA 6, HBD 2, PSA 103.08, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2nccs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: FHABCJXOSXQZQQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 462, ALogP 4.5, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(F)cc1
InChIKey: GYTKYZPVQMIYND-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 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 334.33, ALogP 1.2, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)NCC(=O)NC(C)(C)C)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: GGPGELFJRGFLRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 535.6, ALogP 2.81, HBA 8, HBD 3, PSA 140.77, QED 0.34
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(C)(F)F)n2)c1
InChIKey: ZSXOIHBMABFVGZ-LBPRGKRZSA-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 403.46, ALogP 4.43, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIKey: RUENPJLKDXSHQQ-UHFFFAOYSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1cccc(Cl)c1
InChIKey: QDVDMPPVRJAHER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 459.86, ALogP 4.98, HBA 3, HBD 2, PSA 66.89, QED 0.44
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: SIIPSHJEGRKPEI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.48, ALogP 3.62, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1OCc1ccccc1
InChIKey: RZBYWYQCFTUDRA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 705.78, ALogP 6.27, HBA 11, HBD 1, PSA 137.5, QED 0.16
Compound (SMILES): CSc1cccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2)c1
InChIKey: OYIMLOCUKOKSTE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 432.47, ALogP 4.94, HBA 3, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)c[nH]c1=O
InChIKey: HVZFTSPUWVDNIF-GJZGRUSLSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 323.35, ALogP 0.92, HBA 3, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3ccc(OCC(=O)O)cc3cn2)c1
InChIKey: GSRGFRPTWICRQZ-AWEZNQCLSA-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 463.52, ALogP 3.93, HBA 8, HBD 2, PSA 119.23, QED 0.38
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCC2CCCCC2)c2ccccc2n1
InChIKey: FAWADAPHCYKKBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.43, ALogP 6.31, HBA 3, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)CF)c2)n1)OCC
InChIKey: OKNNOPOKYGFEEG-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 583.58, ALogP 5.29, HBA 10, HBD 1, PSA 135.05, QED 0.25
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(Cl)ccc(OC2CC2)c1C#N
InChIKey: DWTVDEXBMMNFAQ-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 Western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.9, ALogP 3.52, HBA 7, HBD 2, PSA 122.61, QED 0.48
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccccc1
InChIKey: WRDWCKQZSANVOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.22, ALogP 3.45, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): C[C@@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: KRMDQIOMACWOQZ-LLVKDONJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 407.42, ALogP 4.33, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): O=C(NCCc1cc[nH]n1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: UCHDESLMDPJXQC-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 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 556.44, ALogP 4.43, HBA 6, HBD 4, PSA 145.52, QED 0.22
Compound (SMILES): C[C@H]1CCCN1c1c(C#N)c2c(N)ncnc2n1C
InChIKey: DCOXMFDDEKIJAR-QMMMGPOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 256.31, ALogP 1.41, HBA 6, HBD 1, PSA 83.76, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3cccnc3)c2)cc1
InChIKey: OKFWXHZWCVPTON-ONEGZZNKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 317.35, ALogP 3.43, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)s3)n2)cn1
InChIKey: RYEIKZZQEPGVSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.65, ALogP 4.97, HBA 9, HBD 2, PSA 110.51, QED 0.37
Compound (SMILES): N#Cc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12.O=C(O)C(F)(F)F
InChIKey: DCOPBSHXQIZPPW-UNTBIKODSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.52, ALogP 1.85, HBA 9, HBD 3, PSA 119.61, QED 0.54
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1
InChIKey: VDEAHPKUJXNLGH-FGZHOGPDSA-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 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: PTMADKDGOQDQEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA peptide substrate incubated for 2 hrs by by electrophoretic mobility change analysis
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 501.57, ALogP 3.26, HBA 9, HBD 2, PSA 112.06, QED 0.39
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(Cc3ccccc3)C2)cc1F
InChIKey: NXSUVSBDUZCGLP-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in presence of veratridine by sodium influx assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.52, ALogP 2.9, HBA 5, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: KFCMKFQXUXVKHR-ZSALEZMSSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Modulator activity at rat Nav1.2 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 3261.75
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-WMZOPIPTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3C[C@H](Oc4ccncn4)C[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
InChIKey: LIASTFOSARABBU-KWODUMNSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 634.53, ALogP 1.92, HBA 15, HBD 4, PSA 199.1, QED 0.24
Compound (SMILES): CCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: PMFBNJFKLMOVAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed in insect cells using H3K36(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 228.27, ALogP 1.36, HBA 4, HBD 2, PSA 83.05, QED 0.45
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RUJFGLKBIIUMIB-AREMUKBSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 600.68, ALogP 2.55, HBA 9, HBD 3, PSA 155.25, QED 0.37
Compound (SMILES): CCCC(CCC)COc1cccc(C(O)CCN)c1F
InChIKey: DBIYQEMIOCQRMO-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 297.41, ALogP 3.8, HBA 3, HBD 2, PSA 55.48, QED 0.69
Compound (SMILES): CCc1cccc(N2CCN(CCC(c3cccc(O)c3)c3cccc(O)c3)CC2)c1Cl
InChIKey: GZVVQJFPHWQITG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 451.01, ALogP 5.66, HBA 4, HBD 2, PSA 46.94, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2c1
InChIKey: GESYCLLAYBBSPF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.45, ALogP 3.16, HBA 5, HBD 2, PSA 114.45, QED 0.53