lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccccc1C(F)(F)C(=O)NNc1ccccc1
InChIKey: HRAVXIQFJGVSTR-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Competitive inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli assessed as reduction in urea production by measuring dissociation constant for enzyme-inhibitor complex using L-arginine as substrate by Berthelot colorimetric method based Dixon/Cornish-Bowden plot analysis relative to control
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 319.31, ALogP 2.88, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@@H](C)C(=O)[C@]12C
InChIKey: OJCUHOMXXINHDN-ZKRXJUSPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 416.51, ALogP 2.66, HBA 6, HBD 1, PSA 97.74, QED 0.48
Compound (SMILES): CCCCC[C@@](C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIKey: XSQHRDAGSMEMIV-NHGZPOSLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 425.62, ALogP 5.2, HBA 6, HBD 2, PSA 87.49, QED 0.27
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(NC)ccc31)C2
InChIKey: QRYWETQFXDSLKP-PJCCXEONSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 502.6, ALogP 4.79, HBA 8, HBD 2, PSA 105.29, QED 0.37
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIKey: GRNBUOALSCLXHX-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.51, ALogP 3.26, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): CCOc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: MFGPPACYEFGSTK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.53, ALogP 4.83, HBA 8, HBD 2, PSA 119.24, QED 0.37
Compound (SMILES): O=C(c1ccccc1)n1c(=O)oc2ccccc21
InChIKey: KPUSLZMWKHIWAW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 90490 nM (pChEMBL 4.039999961853027)
Descriptors: MW 239.23, ALogP 2.28, HBA 4, HBD 0, PSA 52.21, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CCCC2)C(C)C(=O)N3C)c(C)c1
InChIKey: DOTVVPFDFURPQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.52, ALogP 4.67, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3ccc(F)cc3)cn2)n1
InChIKey: QZSFGXVFAIYNNF-KBXCAEBGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as effect on intracellular 2-HG level incubated for 48 hrs by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.46, ALogP 4.35, HBA 8, HBD 1, PSA 102.36, QED 0.58
Compound (SMILES): FC(F)(F)c1ccc(C2(Nc3nc(Cl)nc4[nH]ncc34)CC2)cc1
InChIKey: NFRLPPZMBPDGMI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 353.74, ALogP 4.13, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): CCO/N=C1/CN(C(=O)N[C@H](CC)c2ccc(C(=O)O)cc2)C(=O)[C@H](Cc2cc(Cl)ccc2OC)CN1
InChIKey: ZHZSQRPEOXQFJC-TZIWHRDSSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase pre-incubated for 10 mins before Suc-Ala-Ala-Pro-Phe-MCA substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.01, ALogP 3.85, HBA 6, HBD 3, PSA 129.56, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC
InChIKey: UVVWKHNVNZMJPK-RYWOMTJGSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 821.07, ALogP 0.68, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C
InChIKey: KPFGJIPXECFGAU-KTSUNOJYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1598.85
Compound (SMILES): c1cncc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCNCC4)nc32)c1
InChIKey: QNOGOWQWDXIZSG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 426.49, ALogP 2.11, HBA 9, HBD 3, PSA 112.47, QED 0.39
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4cccc(F)c4)C3)c(N)c2c1C
InChIKey: CHOSNVWZSYIWJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.43, ALogP 3.27, HBA 5, HBD 1, PSA 72.11, QED 0.76
Compound (SMILES): C[C@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](c1ccccc1)N(C)C
InChIKey: OFKKYVMUDLMESU-SUMWQHHRSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of biotinylated small molecule ligand from His/FLAG-tagged PCAF bromodomain (719 to 832 residues) (unknown origin) after 15 mins by AlphaLisa method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.43, ALogP 2.43, HBA 6, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: RAHOFRAHNZADFH-LLVKDONJSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 457.48, ALogP 2.4, HBA 8, HBD 1, PSA 111.3, QED 0.75
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3)[C@@H]1CC2
InChIKey: KDSZBJVBHXTOGE-HNLKLKQNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 825.09, ALogP 8.71, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cc(=O)[nH]c2ccc(Cl)cc12)c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: DNDMLXSODUEUMP-DEOSSOPVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA.HCl as substrate
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 542.98, ALogP 3.39, HBA 5, HBD 5, PSA 144.15, QED 0.21
Compound (SMILES): CCC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: DJKKOMSKDDIVHL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 473.57, ALogP 2.61, HBA 6, HBD 0, PSA 97.61, QED 0.68
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5cccc(Cl)c5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: DXCRAIDZTZWAOF-QFZGVMIISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 532.03, ALogP 4.25, HBA 5, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): O=C(CCCCNCc1ccccc1)NO
InChIKey: QJUZUPMAKNUHRU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 222.29, ALogP 1.45, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)O[C@H](CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-DOMZBBRYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2ccccc2Cl)CC1
InChIKey: NWCKCFQKRUTVDO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 466.86, ALogP 4.01, HBA 4, HBD 3, PSA 116.17, QED 0.55
Compound (SMILES): CCc1ccc(C(N)=O)cn1
InChIKey: OCOHIHUGGMQQMV-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 150.18, ALogP 0.74, HBA 2, HBD 1, PSA 55.98, QED 0.68
Compound (SMILES): COc1cc(C(=O)NNC(=O)c2ccc3c(c2)COC3(CCCN(C)C)c2ccc(F)cc2)ccc1O
InChIKey: CYAYSFUWPPPDKY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 507.56, ALogP 3.73, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccc2)Cc2ccc(OCCN3CCCCC3)cc21
InChIKey: PHUULGHNENMESX-HMMYKYKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.46, ALogP 4.37, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HUGYDNYMMALPAG-SYJCBOMESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 851.97, ALogP -1.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: ZQXHQNMVUKVOKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 394.92, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCCCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: IIEWAJHEHBGVAH-YJBOKZPZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.51, ALogP 4.67, HBA 4, HBD 1, PSA 41.82, QED 0.63
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCCCCn1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)nn1
InChIKey: QVWGCWFJGJOBCA-JJMUUSAGSA-N
Target: Chitooligosaccharidolytic beta-N-acetylglucosaminidase (SINGLE PROTEIN), Ostrinia furnacalis
UniProt: Q06GJ0
Assay: Inhibition of Ostrinia furnacalis Hex1 expressed in Pichia pastoris using varying levels of 4-MU-GlcNAc as substrate measured after 30 mins by fluorescence assay
Measurement: Ki = 21810 nM (pChEMBL 4.659999847412109)
Descriptors: MW 597.69, ALogP 1.46, HBA 11, HBD 4, PSA 167.11, QED 0.18
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/Nc3cc(C)nc4cc5c(cc34)OCO5)ccc21
InChIKey: ZXPGMLVLRGBYBF-MZJWZYIUSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant His-6 tagged human APE1 expressed in Escherichia coli C41(DE3) using 5'-(F)-CGACTXTTGAATTGACACGCCATGTCGATCAATTCAATAGTCG-(D)-3' as substrate measured every 12 secs by FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 422.49, ALogP 5.85, HBA 6, HBD 1, PSA 60.67, QED 0.29
Compound (SMILES): COC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1cccc2ccccc12
InChIKey: RYDVADCXLXGVTP-VIZOYTHASA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post compound removal by flow cytometry
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 377.38, ALogP 3.5, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JBCFMJUKWOMHEO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.93, ALogP 5.14, HBA 5, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): Clc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1Cl
InChIKey: GBYXTIZDOIKXPZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 180 mins by scintillation counting method
Measurement: Ki <= 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 374.31, ALogP 4.79, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): COc1c(C(=O)Cc2ccc3c(c2)OCCO3)ccc2c1C=CC(C)(C)O2
InChIKey: DDYAAUVMXDQVKO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 366.41, ALogP 4.08, HBA 5, HBD 0, PSA 53.99, QED 0.76
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C)cc1
InChIKey: PTGNYSYUDVJEBF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 94530 nM (pChEMBL 4.019999980926514)
Descriptors: MW 375.47, ALogP 4.4, HBA 4, HBD 0, PSA 42.68, QED 0.32
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(I)cc12
InChIKey: JLCILCCDUVFIRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2LR receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 4847 nM (pChEMBL 5.320000171661377)
Descriptors: MW 337.16, ALogP 3.66, HBA 2, HBD 1, PSA 33.61, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(C)=O)n1
InChIKey: PEJUBMHYQKMFOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 482.97, ALogP 4.38, HBA 8, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): CCCNC(=O)c1ccc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.[Na+]
InChIKey: QDNLOEMAMYSQRH-UHFFFAOYSA-M
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 494.47, ALogP 5.46, HBA 5, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(C(=O)N(C)C)c1)n1cnc2c(N)ncnc21
InChIKey: DLABVYPYIAFREN-SWLSCSKDSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 368.44, ALogP 1.67, HBA 7, HBD 2, PSA 110.16, QED 0.68
Compound (SMILES): Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1
InChIKey: XJIIVPVOGYFVME-ICSRJNTNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 521.47, ALogP 3.04, HBA 7, HBD 1, PSA 112.57, QED 0.48
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccco4)cc3)ccc2n1
InChIKey: FUMMKIJXXCCSOQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 402.46, ALogP 2.97, HBA 7, HBD 4, PSA 132.09, QED 0.37
Compound (SMILES): COc1ccc(Cn2ccc(NC(=O)Cc3ccc(N(C)C)cc3)n2)cc1
InChIKey: OZPRELOEKQERJE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 364.45, ALogP 3.19, HBA 5, HBD 1, PSA 59.39, QED 0.7
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OCCNC(=N)N)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: RVZGHQNYPQHPAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.59, ALogP 4.32, HBA 10, HBD 5, PSA 173.9, QED 0.08
Compound (SMILES): FC(F)(F)c1cccc2c1nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: GZGMORZIUKXWJK-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.32, ALogP 2.91, HBA 4, HBD 0, PSA 30.29, QED 0.75
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2[N+](=O)[O-])OC1=O
InChIKey: SELHHTJXIAXVRF-NXZBIGBUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 18910 nM (pChEMBL 4.71999979019165)
Descriptors: MW 355.43, ALogP 5.59, HBA 4, HBD 0, PSA 69.44, QED 0.26
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2ccccc2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: VFQDOSCWBPFWSZ-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 555.59, ALogP 4.24, HBA 5, HBD 1, PSA 106.4, QED 0.49
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2)OC1=O
InChIKey: YANVIRLIOADWFE-FVECTHPASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 310.44, ALogP 5.68, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3ccc(N)c(C(N)=O)n3)c2)C1=O
InChIKey: LQQYQPONDYAXFT-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 350.38, ALogP 0.37, HBA 5, HBD 3, PSA 122.54, QED 0.68
Compound (SMILES): COc1ccc(C#N)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: ZGNGFANSFOGPPY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.38, ALogP 2.92, HBA 5, HBD 1, PSA 92.08, QED 0.79
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(F)cc1
InChIKey: IRXNDWVQEQWQIM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18506
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.17, ALogP 5.98, HBA 4, HBD 1, PSA 46.4, QED 0.38
Compound (SMILES): CCCN(CCC)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1
InChIKey: MGEVSCXBQHOHLK-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 340.47, ALogP 3.99, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)c(C)n1
InChIKey: FXHQAAGCIBZXGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 400.47, ALogP 1.73, HBA 9, HBD 2, PSA 122.39, QED 0.68
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3noc(C)c3C)cc2)n1
InChIKey: XRANJRXEZLWYJP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.51, ALogP 4.3, HBA 8, HBD 2, PSA 119.24, QED 0.43
Compound (SMILES): O=C(NCC(Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(C(F)(F)F)CC1
InChIKey: IIBDKCBCABDETE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.41, ALogP 3.45, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCC[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZERHMVNHOAJQDO-JXDRVDKESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human NTS1 receptor expressed in CHOK1 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 799.03, ALogP 0.98, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): Cc1ccc(Cn2nc(-c3ccc(C)cc3)cc(SNC3CCCCCC3)c2=O)cc1
InChIKey: FUWSOLKXJYIMMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.62, ALogP 5.89, HBA 5, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2NC1=S
InChIKey: VWXHIHBUVQKQAV-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.86, ALogP 4.35, HBA 3, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3nc(C)cc(C)c3c2)cc1F
InChIKey: PMRJVLFDFOIIDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.38, ALogP 3.93, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): COCc1ccc(-c2ccc3nnc(C(N)=O)c(N[C@@H](C)c4nn(C)cc4C)c3c2)cn1
InChIKey: XSVCEXJOBQYTNH-AWEZNQCLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 431.5, ALogP 3.15, HBA 8, HBD 2, PSA 120.84, QED 0.46
Compound (SMILES): COc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIKey: DGQDEBPIBBBVAV-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.37, ALogP 4.55, HBA 6, HBD 1, PSA 69.41, QED 0.55
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCC1CC(=O)N1
InChIKey: YLXAVKAGODUILD-UHFFFAOYSA-N
Target: Programmed cell death protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15116
Assay: Inhibition of His-tagged PD-L1 binding to PD-1-Ig (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1-Ig addition measured after 15 mins by HTRF binding assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 446.55, ALogP 4.24, HBA 5, HBD 2, PSA 68.82, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(CN2CCS(=O)(=O)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: ONKZKDOLUFEMIM-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.02, ALogP 2.57, HBA 9, HBD 1, PSA 100.96, QED 0.59
Compound (SMILES): NCC(CCN1CC=C(c2ccc(Cl)cc2)CC1)(c1ccccc1)C1CCCC1
InChIKey: ROBJDFLYWHJESD-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of FITC-MBM1 from full length human menin measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.02, ALogP 5.91, HBA 2, HBD 1, PSA 29.26, QED 0.62
Compound (SMILES): O=Cc1csc(-c2ccccc2O)n1
InChIKey: KQXPEMHRIDDMQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-LSD from human 5-HT1B receptor expressed in baculovirus infected Sf9 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.24, ALogP 2.33, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: YRDMGLSTJWMOGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 536.57, ALogP 4.37, HBA 10, HBD 3, PSA 147.67, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OCc1nc(C)c(C)nc1C
InChIKey: IGJKPBYXHLKLFB-FOCLMDBBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.74, ALogP 6.06, HBA 8, HBD 2, PSA 107.49, QED 0.15
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1-c1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChIKey: CDWSDIACYSFCGJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 35670 nM (pChEMBL 4.449999809265137)
Descriptors: MW 556.52, ALogP 5.3, HBA 10, HBD 5, PSA 162.98, QED 0.22
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2ccc(F)c(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: AFRSAOXZLAEFBB-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 591.57, ALogP 4.52, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): O=C1CSC2SC(/N=C/c3ccc(Cl)cc3)=NN12
InChIKey: OOFRSUYAYOHFRF-WLRTZDKTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.79, ALogP 2.64, HBA 5, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4OC)ccc3OCC)nc12
InChIKey: AJYPACHRWFLJSI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.55, ALogP 3.39, HBA 8, HBD 3, PSA 131.36, QED 0.24
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: OONRICXKFMZCSN-WCPAEXBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 780.98, ALogP 5, HBA 9, HBD 3, PSA 169.44, QED 0.31
Compound (SMILES): C[C@H](Oc1ccc(F)c(F)c1F)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: HXEVVVKRKUTSHY-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.38, ALogP 5.19, HBA 5, HBD 1, PSA 88.15, QED 0.43
Compound (SMILES): COc1cc(CN2CCN(c3ccc4ccccc4c3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: CKPVZBWKCXXREV-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 546.65, ALogP 5.27, HBA 6, HBD 1, PSA 58.28, QED 0.31
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3S(C)(=O)=O)nc3ccccc32)c1
InChIKey: FLLCEAQWIRIPJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 60610 nM (pChEMBL 4.21999979019165)
Descriptors: MW 529.67, ALogP 4.02, HBA 8, HBD 1, PSA 115.2, QED 0.36
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccn(Cc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)n1
InChIKey: WHXVSGSTNQQYPW-OXMBMXHISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 735.69, ALogP 1.29, HBA 12, HBD 6, PSA 174.86, QED 0.15
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: SIGXVLVHXOJBCM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 459.55, ALogP 2.22, HBA 6, HBD 0, PSA 97.61, QED 0.7
Compound (SMILES): CCNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1
InChIKey: HHWLDERRTIKZLN-INIZCTEOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.41, ALogP 2.78, HBA 6, HBD 2, PSA 106.78, QED 0.58
Compound (SMILES): COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: STCBIFUVWBDNPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 568.08, ALogP 5.04, HBA 9, HBD 1, PSA 95.81, QED 0.29
Compound (SMILES): CC(c1ccc(OC(F)(F)F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZDEKHWFIPZPOBM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.42, ALogP 4.63, HBA 4, HBD 1, PSA 50.26, QED 0.69
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCc3nc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)sc3C2)C1
InChIKey: LVBGCCULSLDQKD-JGCGQSQUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 952.61, ALogP 8.53, HBA 12, HBD 2, PSA 138.01, QED 0.11
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)c1cccc(NC(=O)c3ccc4ccccc4n3)c1)CC2
InChIKey: YGCVIWZWDQCAOG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 481.55, ALogP 4.75, HBA 6, HBD 1, PSA 80.76, QED 0.38
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: WHWUAOIUWWGYMO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 623.73, ALogP 5.14, HBA 10, HBD 1, PSA 132.42, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)c(Cl)c(Cl)c2)cc1
InChIKey: ZGLGANBSTZWTSE-PCLIKHOPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.72, ALogP 6.12, HBA 4, HBD 1, PSA 65.25, QED 0.29
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(Cl)c4)ccc3C)ccc2n1
InChIKey: SRQFAPOIRHMKQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant C-terminal his6-tagged B-Raf (437 to 765 residues) V600E mutant (unknown origin) catalytic domain expressed in baculovirus infected Sf21 insect cells using biotinylated Mek substrate preincubated for 60 mins measured after 3 hrs by amplified luminescence proximity homogeneous assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 418.88, ALogP 5.17, HBA 4, HBD 2, PSA 75.5, QED 0.48
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)CC(C)C)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: FIVDPWXHAZAPKP-JPQMRUPTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 589.78, ALogP 5.78, HBA 5, HBD 3, PSA 106.77, QED 0.25
Compound (SMILES): COc1cc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)c(OC)nn1
InChIKey: WZKVRZOOUMXVMD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 415.46, ALogP 0.54, HBA 10, HBD 4, PSA 178.25, QED 0.4
Compound (SMILES): CC(C)(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIKey: QQHKFFYXYXEBIW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.53, ALogP 3.75, HBA 6, HBD 0, PSA 81.5, QED 0.6
Compound (SMILES): O=C1/C(=C/c2ccccc2)Cc2ccc(OCCCN3CCCCC3)cc21
InChIKey: WBCHSYPADBDHDT-LTGZKZEYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 361.49, ALogP 4.76, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc2nc(CNc3nc(N4CCN(C)CC4)nc4c3ncn4-c3cccnc3)[nH]c2c1
InChIKey: DWZNVSPLYSTTQB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.54, ALogP 2.46, HBA 10, HBD 2, PSA 112.91, QED 0.39
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O
InChIKey: QOGRCYLUNKUCSL-PAFZLBRNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 482.54, ALogP 3.85, HBA 5, HBD 4, PSA 108.38, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(NS(=O)(=O)C2CCCCC2)ccc1F
InChIKey: NNVGDHRVCQMTCQ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepAD38 cells assessed as reduction in tetracycline-induced cccDNA formation by measuring reduction in HBe antigen secretion after 14 days by ELISA
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 412.43, ALogP 4.43, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): O=C(O)c1ccncc1NC[C@@H]1CCCc2cc(Sc3ccccc3)ccc21
InChIKey: DZVIPXUKOHSZJK-KRWDZBQOSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full-length KDM4C (unknown origin) expressed in human KYSE-150 cells assessed as increase in H3K36me3 level after 24 hrs by Western blot analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.51, ALogP 5.46, HBA 4, HBD 2, PSA 62.22, QED 0.58
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(Br)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: BUBIRDGMXHNBKV-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.42, ALogP 5.13, HBA 7, HBD 3, PSA 93.68, QED 0.48
Compound (SMILES): COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1
InChIKey: MVRZYUFICDYWBI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 480.57, ALogP 2.28, HBA 7, HBD 0, PSA 84.44, QED 0.66