lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: YUJKPGQGVBPUDS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 348.41, ALogP 2.99, HBA 5, HBD 2, PSA 90.13, QED 0.76
Compound (SMILES): CCNC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: OMLLDMWWOBOZOL-AFARHQOCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 443.56, ALogP 4.31, HBA 6, HBD 2, PSA 98.87, QED 0.59
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIKey: DMSAMKBBMRJVAH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 892.87, ALogP 9.93, HBA 4, HBD 4, PSA 123.92, QED 0.09
Compound (SMILES): Fc1ccc(N2CCN(CCNc3cncc(Cl)n3)CC2)cc1
InChIKey: RWFLVFYYRNZUGQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.81, ALogP 2.5, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1F
InChIKey: UCAFMNIBIHSYPH-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 391.34, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccncc4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccncc4)cc23)cc1
InChIKey: VCKNOTXJHQUDOG-PFUSVQNESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 630.71, ALogP 6.46, HBA 6, HBD 4, PSA 140.28, QED 0.11
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C(C)O)nccc12
InChIKey: AKJAOGINASIGHV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 242.28, ALogP 2.78, HBA 3, HBD 2, PSA 58.14, QED 0.73
Compound (SMILES): CC(C)[C@H](Nc1nccc(Nc2cccc(CN)c2)n1)C(=O)O
InChIKey: JHRWBDMLCKJMJG-AWEZNQCLSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of 19F[(S)-methyl 2-((2-(3-(trifluoromethoxy)phenylcarbamoyl)pyrrolidine-1-carboxamido)methyl)benzoate] from complement factor D (unknown origin) by NMR based FAXS analysis
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.38, ALogP 2.2, HBA 6, HBD 4, PSA 113.16, QED 0.62
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4Cl)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4Cl)cc23)cc1
InChIKey: PRMSJEWCRDHKDF-FTNJMUCTSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 697.63, ALogP 8.97, HBA 4, HBD 4, PSA 114.5, QED 0.09
Compound (SMILES): CC(CCC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)C(=O)O
InChIKey: GFMKRMHHQGGHBQ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.53, ALogP 4.4, HBA 6, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NC(C)C)cc1.Cl
InChIKey: AQFXPLLCLGDLAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 350.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.4, ALogP 0.33, HBA 5, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): CS(=O)(=O)NCC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: ZYYYINHFZBZDKP-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 405.55, ALogP 2.45, HBA 7, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): COc1cc(-n2cc(CN3CCN(C)CC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MYBIYOGYGXIDJG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 612.16, ALogP 4.14, HBA 12, HBD 2, PSA 130.4, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccccc2)cc1
InChIKey: QXGWYHOBBBQCNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 301.37, ALogP 1.6, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(Cl)cc1Cl
InChIKey: RBYBBGZNWRNJQD-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.23, ALogP 4.34, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): NCCNc1cc(N2CCCc3ccccc3C2)nc2c(Cl)cccc12
InChIKey: WUPNTFDTXNIWCJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.9, ALogP 4.21, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1
InChIKey: CNQAUUWTCOSDSC-YWEYNIOJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 266.23, ALogP 1.62, HBA 6, HBD 2, PSA 109.54, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccco2)cc1
InChIKey: UMMWZPCPUKQVFM-HEHNFIMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 419.48, ALogP 2.22, HBA 7, HBD 2, PSA 131.83, QED 0.45
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: JOKDUJYLRRCMRY-PZMAVKSXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 957.15, ALogP -0.88, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): COc1cc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)ccc1O
InChIKey: IQPXDSYBTSURAA-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 4.11, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): Cl.Cl.NCC#Cc1cnccc1-c1ccoc1
InChIKey: ICLQIWQIYDYVTP-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 198.22, ALogP 1.65, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3CCC(C3)C2C1
InChIKey: VJMSNBQMSAFRGS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 247.38, ALogP 3.07, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCc2ccccc2C1
InChIKey: RLTNZUOLRLMWPQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 337.81, ALogP 4.8, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(C1)CN(C(=O)C1CC1)C2
InChIKey: ABOHNRREIXUDIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.51, ALogP 2.74, HBA 4, HBD 1, PSA 86.37, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3C)cc1C(N)=O)C2=O.[Br-]
InChIKey: FIVSKNCUFNZLBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 893.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.51, ALogP 3.43, HBA 3, HBD 1, PSA 73.27, QED 0.63
Compound (SMILES): COc1ccc(-c2[nH]c3cc(Cl)ccc3c2Cn2ccnc2)cc1
InChIKey: NQZRELFWFXKXKU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 276.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 337.81, ALogP 4.74, HBA 3, HBD 1, PSA 42.84, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)n1
InChIKey: DNZYFEKYHPAIRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 11.19 nM (pChEMBL 7.949999809265137)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCCCCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: IXMSTEMKXGHLIQ-QBOWUWCZSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 957.05, ALogP -0.25, HBA 13, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): C=CC(C)(C)c1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c(O)cc1O
InChIKey: CVVHAEVWEVLDEJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 354.36, ALogP 3.75, HBA 6, HBD 4, PSA 111.13, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KVIWNLJOYKTJEH-OUNHMDOCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 3471.8
Compound (SMILES): CSCCC1Oc2cc(-c3c(C)noc3C)ccc2NC1=O
InChIKey: FSKJYGDSXSCSFF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 318.4, ALogP 3.41, HBA 5, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccco3)SC[C@H]2C(=O)O)cc1
InChIKey: QUZDZTQMVADORW-LAUBAEHRSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 409.46, ALogP 4.3, HBA 5, HBD 1, PSA 79.98, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: LZZDEKJKKBPVCN-WSDLNYQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11890 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.32, ALogP 3.17, HBA 4, HBD 2, PSA 64.93, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(Cl)cc3)OC2=O)cc1
InChIKey: KQEBVHBFIFTJGM-MHWRWJLKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.83, ALogP 3.27, HBA 6, HBD 1, PSA 82.06, QED 0.59
Compound (SMILES): CCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: VVNMAGPTISCCKR-AHRLGDBFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 3695.12
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: LMBTUDWAYBYLFI-FHEDRCCMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-labeled Nrf2 binding to human Keap1 Kelch domain (322 to 609 residues) expressed in Escherichia coli (DE3) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 63.15 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1247.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)C(F)(F)F)ccc1Oc1cc(F)cc(Cl)c1
InChIKey: BUJQBQKGWYDIAF-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.72, ALogP 4.44, HBA 4, HBD 0, PSA 67.16, QED 0.74
Compound (SMILES): C[C@]12CC[C@H](n3ccnn3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc4ccncc4c3)CC[C@@H]12
InChIKey: CWOPMJKYTAVWCE-IIDDIWEJSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 454.66, ALogP 7.19, HBA 4, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): COc1cc(-c2cc3ccc(O)cc3o2)c(CC=C(C)C)c2c1C=CC(C)(CCC=C(C)C)O2
InChIKey: ASKLNHCRAASTIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 458.6, ALogP 8.23, HBA 4, HBD 1, PSA 51.83, QED 0.36
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: ZBRTWSUCWFIGDC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.37, ALogP 4.35, HBA 7, HBD 1, PSA 103.07, QED 0.41
Compound (SMILES): CC(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: GZYIFKUGVKPPRN-QXQSKMGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 470.7, ALogP 7.49, HBA 2, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5C#N)c4)s3)ccc2C1=O
InChIKey: RSCLBAHWRNDJBS-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 486.58, ALogP 4.74, HBA 6, HBD 1, PSA 103.16, QED 0.44
Compound (SMILES): Cc1c2c(=O)oc3ccc([N+](=O)[O-])cc3c2nn1-c1ccccc1
InChIKey: OWBAXBOGFXPYNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 321.29, ALogP 3.35, HBA 6, HBD 0, PSA 91.17, QED 0.32
Compound (SMILES): CC(C)c1oc2cccc(CC3CCCCC3)c2c(=O)c1OCCCO
InChIKey: INAFFPWIWGRCPI-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 358.48, ALogP 4.8, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): O=C(Oc1ccccc1)N1CCN(CCn2ccc3cnccc32)CC1
InChIKey: ZZRUIWOJGVJVBE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.42, ALogP 2.85, HBA 5, HBD 0, PSA 50.6, QED 0.73
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(Cc3c(O)c(O)cc4nc(C)oc34)[C@@H](C)CC[C@]12C
InChIKey: HQVKBFVHTCPCPN-CYBFYLQESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 369.51, ALogP 5.89, HBA 4, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): CCCc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1CC(=O)O
InChIKey: DZOAHJDVVYVAHQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.86, ALogP 4.3, HBA 5, HBD 1, PSA 85.08, QED 0.5
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)c1ncccc1C2=O
InChIKey: DMSGAIJYQBEBPQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.3, ALogP 2.89, HBA 8, HBD 0, PSA 129.61, QED 0.23
Compound (SMILES): Cc1c(Br)cnc(OCc2ccc(F)cc2)c1C(=O)NC1CCCCCC1
InChIKey: CWTGHHSTVKDLKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.34, ALogP 5.32, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cnc(F)c(NS(=O)(=O)c5ccccn5)c4)s3)ccc2C1=O
InChIKey: COLHPMNOIZVHAR-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 480.55, ALogP 4.4, HBA 6, HBD 1, PSA 92.26, QED 0.43
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@@H]3/C(C=O)=C\C[C@@H]12
InChIKey: RKNMPQSLAZUFIT-IGPSIJAESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 366.55, ALogP 5.86, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CC(=O)C1=CN(Cc2cccc(Cl)c2)C=CC1CC1Cc2cc(F)ccc2C1=O
InChIKey: JHCQBTJLDRVOEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.89, ALogP 5.34, HBA 3, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QAAQQTDJEXMIMF-YZXCLFAISA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.5, ALogP 4.31, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C/C(=C\CCP(=O)(COC(=O)C(C)(C)C)Oc1ccccc1)CO
InChIKey: ICRHSCYTRCKLAF-OQLLNIDSSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation by measuring increase in CD3 positive cells incubated for 3 days followed by 11 days incubation post compound wash out with subsequent stimulation with IL-2 every 3 days measured after 14 days by flow cytometry
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.38, ALogP 4.22, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): COc1ncc(-c2cc(OC(C)C)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JWVKJIWDNLLIHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 515.54, ALogP 4.46, HBA 8, HBD 2, PSA 129.32, QED 0.37
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: WNIJDUKFUNALKX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 367.37, ALogP 4.82, HBA 6, HBD 1, PSA 104.74, QED 0.41
Compound (SMILES): O=C(O)CN1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21
InChIKey: JAQXSISJHIGYFQ-GFMRDNFCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
Measurement: IC50 = 2.846 nM (pChEMBL 8.550000190734863)
Descriptors: MW 419.46, ALogP 2.84, HBA 4, HBD 3, PSA 102.23, QED 0.56
Compound (SMILES): CCN(CC)CCCOc1nc2c3cc4c(cc3ccc2c2cc(OC)c(OC)cc12)OCO4
InChIKey: SUCSDSLCJVNKGB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 462.55, ALogP 5.4, HBA 7, HBD 0, PSA 62.28, QED 0.24
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-NZQKXSOJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)c2cccc[n+]21
InChIKey: SMYCBUKXCCSELU-VFZCVJQISA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.37, ALogP 2.01, HBA 2, HBD 2, PSA 44.34, QED 0.65
Compound (SMILES): O=C(O)C1CCCN(CCC=Cc2ccc(N=Nc3ccccc3)cc2)C1
InChIKey: VMIHXEGNEZCDNK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 363.46, ALogP 5.3, HBA 4, HBD 1, PSA 65.26, QED 0.68
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: GCCMVCIAKWZJHV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.43, ALogP 3.91, HBA 6, HBD 2, PSA 80.68, QED 0.72
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cccs1
InChIKey: KSBYJSKJHOBUJD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.22, ALogP 2.11, HBA 6, HBD 1, PSA 81.18, QED 0.91
Compound (SMILES): COc1ccc(C(O)CCN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: NWFHEKGJBBFSSM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 3.2, HBA 6, HBD 1, PSA 60.39, QED 0.75
Compound (SMILES): CN(C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2)c(=O)c2sccc21)c1ccccc1
InChIKey: BGIMZEBKXKFRGS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.59, ALogP 2.98, HBA 7, HBD 1, PSA 93.41, QED 0.39
Compound (SMILES): O=C(CSC(=S)N/N=C/c1ncccc1F)Nc1ccc(C(F)(F)F)cc1
InChIKey: INXLSWZOELUKTR-GZIVZEMBSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.43, ALogP 3.82, HBA 5, HBD 2, PSA 66.38, QED 0.34
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: ZNWNRZNMXPXZJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 298.18
Compound (SMILES): Oc1ccc(/C=N/CCn2ccc3ccccc32)c(O)c1
InChIKey: HXDQMGCDIOQLMB-LDADJPATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE 1 (unknown origin) using 250 nM of Rh-EVNLDAEFK-Quencher as substrate after 1 hr by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 280.33, ALogP 3.17, HBA 4, HBD 2, PSA 57.75, QED 0.72
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc2ccc(C)cc12
InChIKey: WJYCDLNUVCJYRJ-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 288.4, ALogP 2.87, HBA 5, HBD 3, PSA 84.06, QED 0.73
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1.[Na+]
InChIKey: JZWFOZSBZOAMKR-GNXQGIBLSA-M
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of Human parainfluenza virus type 3 hemagglutinin-neuraminidase using MUN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 464.88, ALogP -1.43, HBA 8, HBD 6, PSA 182.49, QED 0.27
Compound (SMILES): CN1CC(O)(c2ccccc2)Sc2ccccc21
InChIKey: VOPAXEAIPKRRLA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.36, ALogP 3.07, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Oc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: LKOFWOBOOSHEEE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 0.342 nM (pChEMBL 9.470000267028809)
Descriptors: MW 282.35, ALogP 2.08, HBA 5, HBD 3, PSA 60.42, QED 0.75
Compound (SMILES): CC(C)(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: IKXXNANBPFEGKO-GMXVVIOVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 359.41, ALogP 1.67, HBA 5, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): COc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: JIGBBJLFUUUTRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 378.48, ALogP 4.36, HBA 6, HBD 2, PSA 78.96, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cc(Cl)c4ccccc4n3)CC1)C2
InChIKey: HGEXYRKZAHOORK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 464.99, ALogP 5.56, HBA 5, HBD 0, PSA 51.66, QED 0.48
Compound (SMILES): C#CCNC(=O)[C@H]1CSC(=O)N1
InChIKey: MWEQVHWJNCRXGP-RXMQYKEDSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 184.22, ALogP -0.44, HBA 3, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1C(=O)c1ccncc1
InChIKey: SURAWYIAXPVHGO-XDBKRARRSA-O
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using trans-2-decenoyl-CoA as substrate by spectrophotometric analysis
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 769.53, ALogP -2.39, HBA 19, HBD 8, PSA 348.22, QED 0.04
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2cccc(N=Nc3cccc4ccccc34)c2)C1
InChIKey: KAZIDTOHSJUEBD-JOCHJYFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): N#Cc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1
InChIKey: SCRKBSLIBXIKKM-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.35, ALogP 2.62, HBA 4, HBD 2, PSA 109.11, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N1CCOCC1
InChIKey: PCNKRRODCJPOJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.6, ALogP 4.33, HBA 10, HBD 3, PSA 118.46, QED 0.27
Compound (SMILES): NS(=O)(=O)Cc1ccc(CN2CCC3(CCN(c4ncnc5cc(CC(F)(F)F)sc45)C3)C2)cc1
InChIKey: LFGVHEXEPTUSSN-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of biotinylated MLL-1 derived biotinylated Btn-PEG2- PEG2-S-Nva-RWRFPARPGTT-Amide binding to recombinant full length N-terminal His-tagged menin (unknown origin) expressed in Escherichia coli incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.62, ALogP 3.69, HBA 7, HBD 1, PSA 92.42, QED 0.53
Compound (SMILES): NCCCC[C@@H](NC(=O)CCCNC(=O)CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: GISRMDCBLIDDCJ-JIMJEQGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 610.71, ALogP -0.07, HBA 8, HBD 7, PSA 217.18, QED 0.13
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SCCN4CCOCC4)nc3C)n2)c(OC)c1
InChIKey: YXBIBEBGRUYDPM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 using EAIYAAPFAKKK as substrate by ATP-Glo assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 473.62, ALogP 4.09, HBA 10, HBD 1, PSA 81.63, QED 0.46
Compound (SMILES): CCn1nc(C)cc1Nc1nc(C)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: NCEFWPKNASSXRG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.5, ALogP 4.97, HBA 8, HBD 2, PSA 106.68, QED 0.4
Compound (SMILES): O=c1nc(OCCOc2ccccc2)ccn1-c1ccc(F)c(F)c1
InChIKey: RLBBKIIKOLHGAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.32, ALogP 2.97, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)COCc2ccccc2)cc1
InChIKey: BVXMBPJDDZCZNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 193.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 400.36
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](CC)C[C@@]21C
InChIKey: CIUYFFKCKVMDHE-UFEFDCGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.49, ALogP 4.58, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCN(C3CCCO3)CC2)cc1
InChIKey: KAEQFAZXMAIKRZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.52, ALogP 3.51, HBA 4, HBD 0, PSA 24.94, QED 0.74
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: DIFMALFMGDXCSR-MJWOEUGTSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 934.96, ALogP -1.76, HBA 13, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
InChIKey: PDPAMBMCZNAPSO-LPZNKSAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of CD13 on surface of human ES2 cells using L-leucine-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 65290 nM (pChEMBL 4.179999828338623)
Descriptors: MW 450.47, ALogP -0.36, HBA 8, HBD 4, PSA 156.51, QED 0.36
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4ccccc4F)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: FERHDDKBFYFBJO-BIZUNTBRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 582.69, ALogP 5.8, HBA 6, HBD 2, PSA 91.62, QED 0.15
Compound (SMILES): COc1ccccc1/C=C/c1nc(N2CCC(CCNS(N)(=O)=O)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: TZRRIRGVPRZTSO-CMDGGOBGSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 527.65, ALogP 3.23, HBA 8, HBD 2, PSA 128.9, QED 0.41
Compound (SMILES): CCC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIKey: PBMXZMWSHNTUPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 6873 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.48, ALogP 4.38, HBA 6, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): c1cncc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: YHZSBXVUSFLYNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using Cdc25 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 297.32, ALogP 1.33, HBA 7, HBD 2, PSA 91.85, QED 0.75
Compound (SMILES): O=C(O)CNc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1
InChIKey: CKWBDRFUVUCPTN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.31, ALogP 2.81, HBA 5, HBD 3, PSA 99.52, QED 0.62
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCC(=O)OC
InChIKey: CBZOGXUGFFQSNJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 412.49, ALogP 3.64, HBA 8, HBD 1, PSA 109.33, QED 0.42
Compound (SMILES): O=C(CSC(=S)N/N=C/c1ccccn1)Nc1cccc(Br)c1
InChIKey: MPHBUSZUVYKVEA-GIJQJNRQSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.33, ALogP 3.42, HBA 5, HBD 2, PSA 66.38, QED 0.45
Compound (SMILES): C=C[C@H]1CO[C@@H]2C[C@H]1Cc1c3[nH]c4ccccc4c3cc[n+]12
InChIKey: FXVJNOOHZLJPBH-VEVIJQCQSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured during 6 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.37, ALogP 3.5, HBA 1, HBD 1, PSA 28.9, QED 0.54