lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2)nc2ccccc21
InChIKey: UOVFQHKNJMRWHF-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 509.03, ALogP 4.93, HBA 5, HBD 1, PSA 84.3, QED 0.41
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)cc(Cl)c1
InChIKey: SEHUKSHTPBRILR-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 538.45, ALogP 2.91, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Cl)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: HOFBJGYTQPUWCA-HAXDFEGKSA-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 456.89, ALogP 1.96, HBA 10, HBD 4, PSA 140.57, QED 0.35
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3cc(F)ccc3nc2c2ccccc12)NO
InChIKey: JHZIKTKGIMISPY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.48, ALogP 3.79, HBA 7, HBD 3, PSA 108.62, QED 0.12
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: GWNFURCPOFWHQG-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.37, ALogP 4.26, HBA 6, HBD 2, PSA 131.55, QED 0.42
Compound (SMILES): CC1CCc2c1n[nH]c2C(=O)Nc1cccc([C@H](C)Cc2nncn2C)c1
InChIKey: OYWAMANBLZESLI-ZGTCLIOFSA-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 364.45, ALogP 3.19, HBA 5, HBD 2, PSA 88.49, QED 0.73
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)o1)C(=O)O
InChIKey: CJCZIRUIZPGUTA-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 274.28, ALogP 1.09, HBA 4, HBD 3, PSA 105.56, QED 0.76
Compound (SMILES): O=C(O)c1cnc(SCC2CCCCC2)[nH]c1=O
InChIKey: KKSDEBYDIOKQCL-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 = 97900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 268.34, ALogP 2.14, HBA 4, HBD 2, PSA 83.05, QED 0.65
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: OKZYFIGDJAGNFB-UZLBHIALSA-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 499.54, ALogP 3.91, HBA 6, HBD 1, PSA 74.49, QED 0.56
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCC1CCCCC1
InChIKey: LCSMODPSWXEJLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.47, ALogP 3.94, HBA 6, HBD 2, PSA 95.64, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)O[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1OC
InChIKey: FQPCABGUSNRLJP-RSKVWTTASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.48, ALogP 3.28, HBA 7, HBD 0, PSA 66.46, QED 0.54
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2cccnc12
InChIKey: AKIQCCXRZBHXOD-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 520.61, ALogP 2.15, HBA 7, HBD 1, PSA 101.07, QED 0.5
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)NC(=O)C5)c3)cc2C(F)(F)F)CC1
InChIKey: VKFMTXNSVAERNK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 in human THP-1 cells assessed as reduction in collagen induced DDR1 autophosphorylation by Western blot analysis
Measurement: EC50 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 552.6, ALogP 5.69, HBA 5, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc6c5CCCC6)CC4)ccc3C2=O)C(=O)N1
InChIKey: QHODFIPSFXGMNX-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.6, ALogP 3.71, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): COc1cc(-c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)ccc1C(=O)O
InChIKey: JGVXMVXAWFXBSO-WVDZOPJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 522.57, ALogP 6.9, HBA 3, HBD 2, PSA 65.56, QED 0.29
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnccc2=O)C2(CCCC2)C1
InChIKey: VBWBUBZYPFNYGF-PHSANKKPSA-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 415.58, ALogP 3.37, HBA 5, HBD 1, PSA 75.43, QED 0.8
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCC(=O)NCCN)ccc3cn2)c1.Cl
InChIKey: JAZKHRVFMXNEDU-NTISSMGPSA-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 505.6, ALogP 2.92, HBA 9, HBD 3, PSA 137.05, QED 0.28
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc3ccccc3c2)cc1
InChIKey: VPKUSUGFYRZVKW-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 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 362.43, ALogP 2.81, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): CCCC1Cc2cc(C)ccc2C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)C1
InChIKey: IOKNFVNLHGJIIN-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 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 392.42, ALogP 4.54, HBA 2, HBD 2, PSA 61.96, QED 0.8
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCC(O)CC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: NKYVMTTUCHGRFH-XMMPIXPASA-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 557.69, ALogP 3.66, HBA 6, HBD 2, PSA 103.08, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(CO)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: QCRYVPRICMJALN-CXEBNRJLSA-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 480.5, ALogP 1.94, HBA 10, HBD 3, PSA 131.78, QED 0.38
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(OC)ccc1F
InChIKey: JRMVLPXBZSLZMG-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 517.58, ALogP 1.75, HBA 7, HBD 1, PSA 97.41, QED 0.56
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N
InChIKey: ZRSFSNBYZMOIBU-ZDQHWEPJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (2 to 188 residues) (unknown origin) expressed in Escherichia coli assessed as inhibition of SOS mediated nucleotide exchange at 4 degreeC for 18 hrs by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 540.71, ALogP 3.73, HBA 7, HBD 0, PSA 85.59, QED 0.52
Compound (SMILES): CCCC(=O)c1cn(-c2cncc(COc3ccc4ccc(NC)nc4c3)c2)c2ncnc(N)c12
InChIKey: KIZYSBMDZGIPHF-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 467.53, ALogP 4.55, HBA 9, HBD 2, PSA 120.84, QED 0.32
Compound (SMILES): CC(C)Oc1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: MPKALXYEQPVWJT-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.9, ALogP 3.43, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccsn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: WRXULZQMXCQLIN-AWEZNQCLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 513.96, ALogP 3.24, HBA 9, HBD 2, PSA 131.57, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIKey: QFPAMUZIRWPPKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 504.64, ALogP 4.61, HBA 8, HBD 2, PSA 101.28, QED 0.28
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIKey: PWMZNMOTNWNVDX-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 689.86, ALogP 5.87, HBA 9, HBD 3, PSA 123.65, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)cn1
InChIKey: LEWXUAJBYVYJAK-WIYYLYMNSA-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 = 16160 nM (pChEMBL 4.789999961853027)
Descriptors: MW 582, ALogP 3.89, HBA 6, HBD 4, PSA 129.29, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc(-c5cccnc5)cc4)n3)cc1)CC2
InChIKey: CVXOJRXBGNHASI-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 697.8, ALogP 6.28, HBA 11, HBD 1, PSA 125.75, QED 0.16
Compound (SMILES): Cc1ccc(-c2cc(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cc2C(=O)N(C)C(C)C)cc1
InChIKey: BOAGDSFECJZRPO-RUZDIDTESA-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 543.71, ALogP 4.85, HBA 5, HBD 1, PSA 82.85, QED 0.44
Compound (SMILES): COCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCOCC4)cc3)nc12
InChIKey: BQAOBSIRZYMYIO-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 408.51, ALogP 2.09, HBA 8, HBD 2, PSA 98.42, QED 0.55
Compound (SMILES): CCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIKey: KBPBNZRHOWWRCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.5, ALogP 5.36, HBA 9, HBD 2, PSA 125.11, QED 0.35
Compound (SMILES): C[C@H]1COCCN1c1ccnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3)cc2)n1
InChIKey: SJLZNYSRNDYMAI-MBSDFSHPSA-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 529.6, ALogP 3.1, HBA 7, HBD 3, PSA 142.78, QED 0.45
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(-c4cnco4)c3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: WZBIRANKKAOEQU-HJOCRKTISA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 482.52, ALogP 4.77, HBA 7, HBD 3, PSA 118.96, QED 0.32
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: HYRSOCCYHCESGJ-RBUKOAKNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 catalytic domain using FRET substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.83, ALogP 3.92, HBA 6, HBD 2, PSA 113.39, QED 0.66
Compound (SMILES): C[C@@H](Cc1nncn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: FBAXELSNHQTPCH-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: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.4, ALogP 4.34, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ncccc1C(F)(F)F
InChIKey: NUYBPCYMEPUOQE-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.52, ALogP 4.19, HBA 4, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCNC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)C(C)(C)C)cc1
InChIKey: QUWWUNJGSUEYJK-VYTHLTJUSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Binding affinity to wild-type human partial length AKT2 expressed in bacterial expression system assessed as residual binding level by Kinomescan method
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1097.87
Compound (SMILES): CCc1nc2cc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)ccc2o1
InChIKey: ZAMUFENDZXNXHX-CXEBNRJLSA-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 493.5, ALogP 2.79, HBA 11, HBD 2, PSA 139.27, QED 0.37
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIKey: DZEHKAUDFJSDAD-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: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 494.52, ALogP 5.35, HBA 5, HBD 1, PSA 79.7, QED 0.41
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WNBSRRDTYWNYHA-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin assessed as inhibition constant using H-R-E(EDANS)-1HPFHLVIHT-K(DABCYL)-R-OH as susbtrate by spectrophotometric analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 632.71, ALogP 2.23, HBA 7, HBD 6, PSA 197.15, QED 0.12
Compound (SMILES): CC(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C(F)(F)F)C1
InChIKey: WUQSPJXUDQIVLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation in human whole blood assessed as reduction in BTK phosphorylation incubated for 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.5, ALogP 3.96, HBA 7, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): Nc1ccc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2n1
InChIKey: GQZYIFYRCWVICH-GVXRKXQCSA-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 404.47, ALogP 2.06, HBA 8, HBD 4, PSA 136.1, QED 0.41
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C)S3(=O)=O)n2)c1
InChIKey: GAXNSRXKNPVDFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 499.62, ALogP 2.82, HBA 9, HBD 1, PSA 104.96, QED 0.42
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C4CC4)nc3C3CC3)C2=O)c1
InChIKey: SAESNDQFCAWUJV-OAHLLOKOSA-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 413.53, ALogP 4.47, HBA 5, HBD 0, PSA 63.91, QED 0.6
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1
InChIKey: CWIUDSZQDVZITQ-OCIVTJSKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of biotin-tagged MRPEPATIAQELRRIGDEFNA from C-terminal His-tagged human BCL-2 (1` to 211 residues) expressed in Escherichia coli measured after 2 hrs by AlphaScreen assay
Measurement: Kd = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1600.47
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)NO)cc5)cc34)C21
InChIKey: OYPZLONUGJGMDS-IZZDOVSWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length C-terminal GST tagged human HDAC2 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 further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.54, ALogP 4.55, HBA 5, HBD 3, PSA 97.9, QED 0.21
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1
InChIKey: UJTDYOXTXGBHEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 45300 nM (pChEMBL 4.343999862670898)
Descriptors: MW 470.33, ALogP 5.47, HBA 6, HBD 1, PSA 86.09, QED 0.39
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CN1CCCc1noc2cc(F)ccc12
InChIKey: XJRRFUVZISYAJG-KSSFIOAISA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 508.04, ALogP 5.21, HBA 6, HBD 1, PSA 75.44, QED 0.37
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CC7(CC7)C6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: BSRXAZKMVWKYJK-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 529.61, ALogP 4.53, HBA 10, HBD 1, PSA 112.8, QED 0.34
Compound (SMILES): CCS(=O)(=O)N[C@@H]1CCCN(C(C)=O)[C@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: BXCHBUYDFXKLTP-HCXYKTFWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.57, ALogP 2.54, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CNCC3(O)CC3)c12
InChIKey: ORINHJZWJXUAQZ-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 382.42, ALogP 2.49, HBA 6, HBD 5, PSA 114.96, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2cccc([N+](=O)[O-])c2)C1C#Cc1ccccc1
InChIKey: WICWQHSRWZIPNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 522.56, ALogP 5.16, HBA 7, HBD 1, PSA 107.77, QED 0.2
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCCC#CC(F)(F)F.N
InChIKey: CYKVFJXADMTUTR-GJFSDDNBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 619.67, ALogP 6.63, HBA 9, HBD 2, PSA 134.61, QED 0.08
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4c(C#N)cnc4C(N)=N3)c2)cn1
InChIKey: KEJARRYEPKQENB-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by automated patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.41, ALogP 1.58, HBA 9, HBD 2, PSA 144.1, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: MZDMDFWEUYOXDZ-GVDXARJFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 890.69, ALogP 3.46, HBA 24, HBD 2, PSA 299.82, QED 0.15
Compound (SMILES): CC(C)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIKey: CDFHCXNQPYQRFI-QGZVFWFLSA-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 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 452.53, ALogP 2.68, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)COC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: JGAVEEORSJOUOB-KDYSTLNUSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 538.53, ALogP 2.48, HBA 7, HBD 2, PSA 126.51, QED 0.61
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: WEOBCIOBRRLENQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 511.52, ALogP 3.92, HBA 10, HBD 3, PSA 155.18, QED 0.27
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)C=CN(C)C2
InChIKey: CNPBRCXMBJUONB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP 4.04, HBA 6, HBD 1, PSA 53.52, QED 0.8
Compound (SMILES): O=Cc1ccc2c(n1)N(C(=O)Nc1cc(NC3CC3)c(C#Cc3ccccn3)cn1)CCC2
InChIKey: JXGFOELAWWJSDR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.49, ALogP 3.64, HBA 6, HBD 2, PSA 100.11, QED 0.48
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3ccn(C)n3)cc2n1C
InChIKey: AHGYJAJOWBWPKC-LLVKDONJSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.43, ALogP 2.49, HBA 8, HBD 2, PSA 100.72, QED 0.75
Compound (SMILES): C/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GGRUOVZILIUOLZ-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 > 100 nM (pChEMBL 7)
Descriptors: MW 555.03, ALogP 4.4, HBA 3, HBD 1, PSA 103.72, QED 0.45
Compound (SMILES): COC(=O)c1cc2c(nc1C)[nH]c1c(C3CC3)cccc12
InChIKey: PMYXVYACIJANSL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 280.33, ALogP 3.69, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccccc3C(F)(F)F)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: AICXTPKDVHJHCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.43, ALogP 3.96, HBA 6, HBD 1, PSA 86.35, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)cc1Cl
InChIKey: NRYSSOYGWNQTEE-AWQFTUOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.92, ALogP 5.14, HBA 5, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc[nH]1
InChIKey: IKBLTXGEZQHUJB-RWDOKKOTSA-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 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@@H](O)C[C@@H]3C)ccn2)c1
InChIKey: LAFWBNFWZJNLPH-DOXZYTNZSA-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 466.57, ALogP 2.91, HBA 8, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KXFGWSXROAGJKL-UFEZOMAVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1409.66
Compound (SMILES): CC(C)(O)Cn1ncc(Nc2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc3n2)c1Cl
InChIKey: MYRFCAOJVUFSNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by voltage clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 491.42, ALogP 4.23, HBA 8, HBD 2, PSA 88.33, QED 0.53
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1Cc1ccc(F)cc1
InChIKey: XKBACCJVCIHQMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4575 nM (pChEMBL 5.340000152587891)
Descriptors: MW 348.38, ALogP 3.15, HBA 6, HBD 2, PSA 95.64, QED 0.59
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccoc1
InChIKey: WBSVANNKUKFNOK-UQCSYHANSA-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 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 436.51, ALogP 2.35, HBA 6, HBD 3, PSA 95.17, QED 0.68
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIKey: WJSBPAZKQYZPAE-CQSZACIVSA-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 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 478.45, ALogP 2.59, HBA 5, HBD 1, PSA 78.41, QED 0.59
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)n3)c[nH]c2n1
InChIKey: HAPIHWIYVZOFQR-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.36, ALogP 3.2, HBA 6, HBD 3, PSA 105.4, QED 0.51
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=NC2c2ccc(C)cc2Cl)cn1
InChIKey: IYXWIOZZAOICJH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 537, ALogP 4.43, HBA 9, HBD 4, PSA 135.39, QED 0.27
Compound (SMILES): CC(=O)N(C)C1CCN(c2cc(F)cc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)C1
InChIKey: ZNRYMFGQJYWIRE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 426.47, ALogP 4.06, HBA 3, HBD 2, PSA 68.44, QED 0.66
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccc(F)c(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ILYMUYMXZLMQSZ-NSHDSACASA-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 436.43, ALogP 4.99, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): C=CC(=O)N1CC[C@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIKey: HIMUHMBGRATXMK-LBPRGKRZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.37, ALogP 1.48, HBA 5, HBD 2, PSA 103.97, QED 0.69
Compound (SMILES): N[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1
InChIKey: IUZZCPDVZWIZJE-IYBDPMFKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Mobility Shift Assay (MSA) Type A: Full length unphosphorylated form of BTK expressed in Sf9 cells was employed to test inhibitory activity in the inactive BTK assay. The assay was measured in buffer solution containing 100 mM HEPES pH7.5, 0.01% Triton X-100, 0.1% BSA, 5 mM MgCl2, 1 mM DTT. The enzyme and increasing concentrations of inhibitor was incubated at room temperature for 30 minutes and the kinase reaction was initiated by the addition an activation mixture diluted in assay buffer containing Srctide peptide substrate, DOPS/DOPC, PtdIns(3,4,5)P3, and ATP for final concentrations of 1 μM Srctide, 5.5 μM DOPS, 5.5 μM DOPC, 0.5 μM PtdIns(3,4,5)P3, and 16 μM ATP. The plates were incubated for 60 minutes at room temperature, and then the reaction stopped with 100 mM HEPES buffer containing 0.01% Triton and 40 mM EDTA and read on Caliper Life Sciences Labchip EZ Reader II instrument.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 461.95, ALogP 5.32, HBA 6, HBD 3, PSA 105.92, QED 0.34
Compound (SMILES): CC(C)Oc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIKey: SMMHPCZFSDSGPW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 270.29, ALogP 2.1, HBA 4, HBD 2, PSA 83.66, QED 0.76
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: OILFXMJWXJFNKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 685.78, ALogP 3.57, HBA 10, HBD 3, PSA 213.78, QED 0.07
Compound (SMILES): CNS(=O)(=O)c1cc(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)nc(C(F)(F)F)c1
InChIKey: IDDAYJPAPLCPOH-GFCCVEGCSA-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 482.49, ALogP 2.74, HBA 7, HBD 2, PSA 118.87, QED 0.53
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C3CC3)n2)c1
InChIKey: QEBXQIXOJYKHSR-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: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.49, ALogP 5.21, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)n3)cc12
InChIKey: CRYUGGXXKVZSRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 309.37, ALogP 2.47, HBA 4, HBD 2, PSA 87.9, QED 0.78
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(CC5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: GBVXGNTZYNSJEA-ZCIWVVNKSA-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 504.59, ALogP 3.03, HBA 10, HBD 4, PSA 140.57, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)N(C)CC(=O)NCc3ccccc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: RRRKTSXIULFMTD-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 583.65, ALogP 3.56, HBA 8, HBD 2, PSA 131.98, QED 0.24
Compound (SMILES): CCC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: HZJBXOIDQGHQCF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 466.93, ALogP 4.11, HBA 7, HBD 1, PSA 98.72, QED 0.42
Compound (SMILES): CN(C)C(=O)C(CCNCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: RSCLYSXBPPXRCJ-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 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 567.61, ALogP 5.95, HBA 4, HBD 1, PSA 38.82, QED 0.27
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(F)c(F)c(OC)c1
InChIKey: FOLAAYUIHOAKFV-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.57, ALogP 1.89, HBA 7, HBD 1, PSA 97.41, QED 0.54
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)CC1
InChIKey: ZICKVWJPWJUWIN-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 453.52, ALogP 2.42, HBA 8, HBD 2, PSA 113.4, QED 0.4
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2cccc(=O)[nH]2)[C@@H](O)[C@H]1O
InChIKey: KNWDUAMBWOOTOA-YWSWHFDRSA-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 355.4, ALogP 0.62, HBA 7, HBD 4, PSA 130.05, QED 0.54
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: JMHMFMJZTZPCBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.45, ALogP 4.51, HBA 9, HBD 2, PSA 139.1, QED 0.44
Compound (SMILES): Oc1cccc(CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: SWOVBPBKUPCUET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.58, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1F
InChIKey: RENGKIUAKCVHSE-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 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 334.33, ALogP 1.2, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)n1
InChIKey: WYJJUCOAYOSRKI-VCHYOVAHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 419.46, ALogP 3.88, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): Cc1ccc(NC2CCNCC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UTDZHTFBLCBKHG-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro extracted from Escherichia coli using Z-RLRGG-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 387.53, ALogP 4.8, HBA 3, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(N)(=O)=O)ccc32)cc1
InChIKey: AVDWTEWVNFTBCP-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 = 274.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 346.36, ALogP 1.07, HBA 5, HBD 1, PSA 106.77, QED 0.83