lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc(CCCN)n2)cc1.Cl
InChIKey: ZJJXKBLUUGLWDW-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CI15
Assay: Inhibition of recombinant mouse SphK1 transfected in HEK293T cells using D-erythro-sphingosine measured after 20 mins in presence of gamma-[p32]-ATP by autoradiography and liquid scintillation counting method
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.52, ALogP 5.31, HBA 4, HBD 1, PSA 64.94, QED 0.5
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@]12C[C@H](F)CN2Cc1ccc(Cl)cc1
InChIKey: OQVNVBLFPXQFEG-PXNSSMCTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 364.89, ALogP 4.19, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FFRDYSKYNNXDIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 500.48, ALogP 5.2, HBA 6, HBD 1, PSA 77.11, QED 0.35
Compound (SMILES): O=c1c(/C=C/c2ccccc2Cl)nc2ccccc2n1Cc1ccccc1
InChIKey: ABBRXDCHEYVCBL-CCEZHUSRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.86, ALogP 5.27, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MSRDJAWAKVTHNS-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1162.44
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: KKOCSXQQAZHQLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 526.52, ALogP 5.77, HBA 6, HBD 1, PSA 77.11, QED 0.3
Compound (SMILES): CCn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCc3ccccc3)c(=O)n4CC)nc21
InChIKey: UZQHOVMGMUVGDB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (118 to 399 aa) expressed in Escherichia coli BL21 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 630.76, ALogP 3.41, HBA 12, HBD 2, PSA 145.36, QED 0.21
Compound (SMILES): O=C(CCCCCOc1cccc(-c2nnc(-c3ccccc3)s2)c1)NO
InChIKey: MSYJFZKTFYNIJP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.47, ALogP 4.32, HBA 6, HBD 2, PSA 84.34, QED 0.33
Compound (SMILES): CC(C)c1ncc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: SHSHWNISJKUHSM-YNSGVOSJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 465.58, ALogP 4.18, HBA 8, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cc(Cl)cc(C(F)(F)F)c1)C1CC1
InChIKey: XSNVEELQPXGAPX-VQIMIIECSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to human full length BTK C481S mutation (M1 to S659 residues ) expressed in mammalian expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.93, ALogP 4.61, HBA 5, HBD 3, PSA 85.94, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: BKYWMROBTBIDEK-JVPKQGNTSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1165.25
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: ZXVZEGZAHMZFDI-XRGAULLZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 445.51, ALogP 0.85, HBA 10, HBD 3, PSA 158.14, QED 0.5
Compound (SMILES): CC(C)NCc1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: JOVWUUZYWGSGRC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO in human HL-60 cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 328.44, ALogP 2.93, HBA 4, HBD 3, PSA 65.61, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(CCl)cc(O)c21
InChIKey: KNBNIYMUAWUNOC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 288.69, ALogP 2.61, HBA 4, HBD 2, PSA 74.6, QED 0.53
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CN(C)C[C@@H]1F)c(=O)n2C
InChIKey: DRERCWQPCPCMRM-KBXCAEBGSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 407.45, ALogP 2.55, HBA 8, HBD 1, PSA 80.87, QED 0.56
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-n4ccnc4)cc3)nc(SCCN)nc12
InChIKey: WBTZHHCDIMUWMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/G1/S-specific cyclin-D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin D1 (unknown origin) expressed in Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.54, ALogP 3.32, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: DQFNNGHJQORXNH-BOHWMMLXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KIXDEQIKTJSBSA-VPZKMCAASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in HEK293 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 5588.28
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN(CC)CC)c(O)c3)ccc21
InChIKey: UPSWPRKJYJNTEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Human AChE by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.52, ALogP 5.21, HBA 5, HBD 1, PSA 59, QED 0.56
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N(C)C2CCN(C)CC2)CC1.Cl.Cl.Cl.Cl
InChIKey: XTDZQQLWAXTHOZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in sf21 insect cells preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 610.75, ALogP 5.3, HBA 9, HBD 1, PSA 75.22, QED 0.31
Compound (SMILES): CCn1nc(-c2ccccc2)c(/N=N/c2ccc(Br)cc2)c1-c1ccccc1
InChIKey: HKNBJMPNYLCFHA-OCEACIFDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 431.34, ALogP 7.41, HBA 4, HBD 0, PSA 42.54, QED 0.3
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)c1
InChIKey: NORLOFDPLORONC-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.98, ALogP 4.88, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): NC1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1
InChIKey: VONMSJQAKXAFNE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 392.48, ALogP 3.18, HBA 3, HBD 3, PSA 74.15, QED 0.64
Compound (SMILES): Cc1cc(NC(=N)N)ccc1C(=O)Oc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: WAYKRJZJAWSVLC-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.43, ALogP 1.11, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)B(O)O
InChIKey: USOFNVVPUCIWHD-FPOVZHCZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 434.31
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(C)c1Cl
InChIKey: JGKXIESKLZBKHM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.98, ALogP 3.57, HBA 7, HBD 1, PSA 91.04, QED 0.39
Compound (SMILES): O=C(COc1ccc(CCc2ccccc2)cc1)NCC1CCN(Cc2ccccc2)CC1
InChIKey: UXCXYERTOFOPQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 442.6, ALogP 4.88, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: PKNATFBMLCPZRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 390.49, ALogP 3.79, HBA 5, HBD 1, PSA 71.25, QED 0.63
Compound (SMILES): C=C[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SXZWTVJONJUMMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 328.33
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)Nc3ccc(F)cc3)c2)c1
InChIKey: BBDDFAGBJKUSTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 536.61, ALogP 6.37, HBA 6, HBD 3, PSA 93.1, QED 0.18
Compound (SMILES): CC(=O)c1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: DCDPBZIKHUEABQ-BVZFJXPGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 446.55, ALogP 4.32, HBA 6, HBD 1, PSA 86.11, QED 0.47
Compound (SMILES): COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(N)=O)=NO2
InChIKey: KQYZOOUJAWUDAP-WCBMZHEXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using butyrylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 382.01, ALogP 0.89, HBA 5, HBD 2, PSA 94.14, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](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(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: OXFXDXRYRQNEOG-OCBWNBCYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as measuring the cAMP level incubated for 1 hr by by HitHunter chemiluminescence based assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 4119.7
Compound (SMILES): O=C1N[C@H](CNCC(F)(F)F)CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@H]1CCc1ccccc1
InChIKey: POGZHSPPSJEBHB-URORMMCBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.67, ALogP 3.54, HBA 5, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): O=C1N[C@H](c2nnc(C(F)(F)F)o2)CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@H]1CCc1ccccc1
InChIKey: MSRHKWHWIVDWRC-SDHOMARFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.64, ALogP 4.16, HBA 7, HBD 2, PSA 126.66, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2CC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: CCQVWTNATRRZII-FOKOACOQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human ASPC1 cells harboring KRAS G12D mutant assessed as inhibition of ERK phosphorylation incubated for 2 hrs by AlphaScreen-based LDH membrane integrity assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 2086.53
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
InChIKey: RVZGUKSMLSUDCG-PYGAOQJHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 589.69, ALogP 1.95, HBA 7, HBD 5, PSA 180.99, QED 0.19
Compound (SMILES): CCn1c(-c2ccncc2)cc2c1CCN(C)C2=O
InChIKey: XRRPSTKWKIHULC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 255.32, ALogP 2.2, HBA 3, HBD 0, PSA 38.13, QED 0.82
Compound (SMILES): CCOC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: WHAHOHHCKQOGPL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Bax BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 492.37, ALogP 6.01, HBA 4, HBD 1, PSA 71, QED 0.47
Compound (SMILES): CN1CCC(NC(=O)CO/N=C2C(=C3/C(=O)Nc4ccc(F)cc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: CTSBSCROZNGYFP-IWTCCTBESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 449.49, ALogP 2.55, HBA 6, HBD 3, PSA 95.06, QED 0.49
Compound (SMILES): CNCc1ccc(-c2c3ncn(CC4(O)CCN(Cc5ccc(-c6ccco6)cc5Cl)CC4)c(=O)c3nn2C)cc1
InChIKey: AAQFWJNUJKNYBM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to human USP7 (208 to 560 residues) by SPR method
Measurement: Kd = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 573.1, ALogP 4.46, HBA 9, HBD 2, PSA 101.35, QED 0.28
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)cc1
InChIKey: ZIEOBOBDKBKWFH-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 incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 404.45, ALogP 6.24, HBA 4, HBD 0, PSA 43.6, QED 0.34
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccn3)C2=O)cc1
InChIKey: NBUJRTVDQYEPKP-CAPFRKAQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 412.49, ALogP 4.12, HBA 4, HBD 2, PSA 88.32, QED 0.49
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: CNVVLEOEWMATCW-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of N-terminal MBP-tagged full length human TPH2 assessed as reduction in 5-HTP formation incubated for 5 to 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 432.51, ALogP 3.37, HBA 7, HBD 2, PSA 101.36, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCN(c3ncccc3C#N)CC2)CC1
InChIKey: AMUCTWAVRKDCJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 420.56, ALogP 2.3, HBA 7, HBD 0, PSA 58.87, QED 0.68
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(F)c3c(=O)n2-c2cc(F)cc(F)c2)C[C@@H]2CCCC[C@@H]21
InChIKey: GXULSEQWTUDHCL-RWGOJESNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.52, ALogP 4.56, HBA 8, HBD 1, PSA 113.72, QED 0.42
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C)(C(=O)NCC#N)C1
InChIKey: HSMDVOPFKVGLOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 327.39, ALogP 1.05, HBA 6, HBD 2, PSA 100.94, QED 0.81
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)cc(Cl)c4)cc3c2n1C1CCN(C)CC1
InChIKey: BWHJBTBYXIFILP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 425.36, ALogP 6.13, HBA 4, HBD 0, PSA 33.95, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc3ccccc23)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: LXJKCTXIMVDZAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4464 nM (pChEMBL 5.349999904632568)
Descriptors: MW 576.79, ALogP 6.89, HBA 6, HBD 1, PSA 80.47, QED 0.16
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(OC(C)C)cc4)nn3)cc2)C1
InChIKey: BFAOLCVBOCNNPG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.49, ALogP 3.33, HBA 7, HBD 0, PSA 69.48, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: HEIULCYHGQJJBH-GOTSBHOMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.22
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cc[nH]c12
InChIKey: ZPXVKZAEKUZPCK-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 350.39, ALogP 3.32, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1N(C)C
InChIKey: ZOCXVCOTEQNLRI-VZUCSPMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 297.35, ALogP 3.36, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(C(=O)OC)C[C@H]12
InChIKey: OXHKHNQYCDYUIU-IDGBQWIPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Binding affinity to mouse adenosine A3 receptor assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.92, ALogP 1.44, HBA 10, HBD 3, PSA 122.39, QED 0.4
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CC[C@@H](C(C)(C)O)C4)cnc3C(F)(F)F)n2)cn1
InChIKey: VNRCXZCFCYFZQN-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.49, ALogP 3.75, HBA 7, HBD 2, PSA 96.17, QED 0.58
Compound (SMILES): CCCn1c(-c2ccncc2)cc2c1CCNC2=O
InChIKey: AUMWRYOMDFANOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 255.32, ALogP 2.25, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): N[C@H]1C[C@@H]1c1cc(F)c(Br)cc1Cl
InChIKey: VPSUYPANSGZQON-ANLVUFKYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin) (26 to 822 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 264.52, ALogP 3.06, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: QKUMNFZZOIXLIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity using poly(A)-oligo(dT) as template/primer incubated for 30 mins by multilabel counter plate reader analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 500.35, ALogP 6.25, HBA 5, HBD 0, PSA 57.53, QED 0.28
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(F)cc32)cc1OC.Cl
InChIKey: LWHOEIHANZIFDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 356.4, ALogP 3.57, HBA 4, HBD 2, PSA 55.51, QED 0.75
Compound (SMILES): Cl.NC1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)CC1
InChIKey: CNJSLVRQQYIOKO-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 417.47, ALogP 2.15, HBA 6, HBD 3, PSA 109.05, QED 0.52
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(F)c(C(F)(F)F)c2)cc1OC
InChIKey: BIEXOKNBGMYINU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.52, ALogP 5.12, HBA 7, HBD 2, PSA 126.41, QED 0.28
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cc2F)cn1
InChIKey: FUMCSSVPQDRJAY-ZBLYBZFDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 480.58, ALogP 3.12, HBA 5, HBD 2, PSA 85.77, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SBSNSTVLVSWQKN-PVDKAXNUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 2879.42
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c([N+](=O)[O-])c1
InChIKey: GSPRDGGZFQZUBY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 356.35, ALogP 4.15, HBA 6, HBD 2, PSA 120.53, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(S(C)(=O)=O)CC2)cc(F)c1Nc1c[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HQLDLOYZOBLDKU-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.56, ALogP 6.1, HBA 7, HBD 3, PSA 119.66, QED 0.19
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)NCCOCCOCCOCCO)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)c(C(F)(F)F)c4)c2)CCC(C)(C)C3)c1
InChIKey: HRKKPODWRPGMCB-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JJ09
Assay: Inhibition of rat NaPi2b
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 989.6, ALogP 7.99, HBA 12, HBD 3, PSA 164.56, QED 0.04
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(N)nc4)cc3c2n1-c1ccc(F)cc1
InChIKey: YTKYFNVFXBQFLF-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 incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 369.4, ALogP 4.67, HBA 5, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO)C2(C)C
InChIKey: ZOYOUMDNRYWILK-ZOGPMHITSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro expressed in Escherichia coli Rosetta (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.56, ALogP 0.14, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIKey: OYBGFRMBDDUJBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.56, ALogP 3.72, HBA 6, HBD 1, PSA 95.05, QED 0.33
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3cc(N)ccc3[nH]1)n2Cc1ccccc1
InChIKey: XKFKVQBHVUHPPZ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 419.47, ALogP 2.08, HBA 8, HBD 3, PSA 127.38, QED 0.38
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1
InChIKey: AEUHXAJXFXCXEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 420.49, ALogP 2.92, HBA 3, HBD 2, PSA 68.44, QED 0.68
Compound (SMILES): Cc1cccc(NCC(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)c1
InChIKey: IAZQLEDPCKBBFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 20220 nM (pChEMBL 4.690000057220459)
Descriptors: MW 560.54, ALogP 6.8, HBA 8, HBD 3, PSA 114.2, QED 0.18
Compound (SMILES): N#Cc1ccccc1C1(C(=O)Nc2ccn(-c3cncc(F)c3)n2)CC1
InChIKey: HUAQTKIWDJPYPW-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.35, ALogP 2.95, HBA 5, HBD 1, PSA 83.6, QED 0.79
Compound (SMILES): Cc1nc(N)oc1CCCN/C(N)=N/C(=O)NCC(C)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CVWWNGBIVGCWNQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 364.49, ALogP 2.33, HBA 4, HBD 4, PSA 131.56, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: JRJSMTAUWDJJIH-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 409.45, ALogP 4.87, HBA 4, HBD 2, PSA 77.24, QED 0.68
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@@H](NC(C)=O)C(=O)O)c1
InChIKey: JKWADKHSHHOHDF-AOYPEHQESA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 602.66, ALogP 3.73, HBA 8, HBD 5, PSA 180.72, QED 0.09
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OC3CCN(C)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
InChIKey: JKGXJIMWHDYMFO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in ERK phosphorylation incubated for 2 to 4 hrs by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 585.08, ALogP 6.28, HBA 8, HBD 1, PSA 79.54, QED 0.26
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: RRIFTIGEWSMNLK-RKROREJRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 916.1, ALogP 6.2, HBA 15, HBD 3, PSA 206.11, QED 0.08
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)OC)c(C)[nH]c3c2)ncc1Cl
InChIKey: NVUPNUYPCRNJSF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ceritinib-resistant ALK L1196M mutant (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 464.91, ALogP 4.55, HBA 7, HBD 4, PSA 121.03, QED 0.31
Compound (SMILES): CC(C)(C)NC(CO)c1cc(F)c(N)c(Br)c1.Cl
InChIKey: OAUPSBHXQMGSOP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.19, ALogP 2.59, HBA 3, HBD 3, PSA 58.28, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NCCCCc1ccccc1
InChIKey: LQVOELIXKRNOAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Inhibition of TEV cleavage site-fused His6-tagged WNK1 (194 to 483 residues) (unknown origin) expressed in Rosetta (DE3) cells using GST-OSR1(314 to 344) peptide as substrate measured after 30 mins by [gamma-32P]-ATP based liquid scintillation counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 496.21, ALogP 5.29, HBA 5, HBD 1, PSA 89.31, QED 0.22
Compound (SMILES): Cn1cc(Nc2nc(NC3(C)CC3)c3c(=O)n(C)ccc3n2)cn1
InChIKey: YBWPAUYJHMYTBP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 325.38, ALogP 1.77, HBA 8, HBD 2, PSA 89.66, QED 0.76
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3C1CCOCC1
InChIKey: IDIIUWCSUWEHEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 290.79, ALogP 3.43, HBA 2, HBD 2, PSA 37.05, QED 0.84
Compound (SMILES): O=C(O)/C=C1\CCCc2ccc(-c3ccccc3)cc2C1O
InChIKey: FTPDWBYWFZZRLH-FOWTUZBSSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.35, ALogP 3.73, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)Nc1n[nH]c2ncccc12
InChIKey: SODDJOOZEVURLA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of C-terminal 6His-tagged human recombinant BuChE (29 to 602 residues) using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.43, ALogP 2.11, HBA 5, HBD 2, PSA 77.15, QED 0.74
Compound (SMILES): COC1CCN(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccccc4[nH]3)C[C@H]2C)C1
InChIKey: JSJFBRAJAMDSBJ-GICMACPYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 in human venous blood assessed as receptor internalization measured for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 508.57, ALogP 3.46, HBA 7, HBD 1, PSA 77.59, QED 0.57
Compound (SMILES): CC(C)n1cc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cn1
InChIKey: SRIVDECCESIDAQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.47, ALogP 3.44, HBA 5, HBD 1, PSA 77.04, QED 0.92
Compound (SMILES): [11CH3]N1CCc2nc3ccnn3c(N3CCC3)c2CC1
InChIKey: ZRGUHTMHEWSHTH-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-mesulergine from 5-HT1A (unknown origin) assessed as inhibition constant by radioligand competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.34, ALogP 0.97, HBA 5, HBD 0, PSA 36.67, QED 0.76
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccc(F)c2C(=O)O)cc1
InChIKey: FPRAMQBRQOODHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to recombinant human N-terminal MBP tagged/C-terminal His-tagged human PLK3-PBD (335 to 646 residue) expressed in Escherichia coli expression system using GPLATS[pT]PKNG as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 371.45, ALogP 5.68, HBA 2, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): COC(=O)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: RCFOWKNJWFEKCK-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 316.36, ALogP 2.33, HBA 5, HBD 1, PSA 80.34, QED 0.94
Compound (SMILES): CC(C)c1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HMIRJADMDOQVJR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 609.24, ALogP 9.93, HBA 5, HBD 1, PSA 64.94, QED 0.16