lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[N+]1(C)CCN(c2ccc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)cc2)CC1.[Cl-]
InChIKey: YLYSJISKZMJBCL-NEMIEIFKSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.55, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): COc1ncc(-c2nc3c(N4CCOCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DOBMLLWIKWJZDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 520.54, ALogP 3.07, HBA 10, HBD 1, PSA 119.43, QED 0.41
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3Br)cc21
InChIKey: LVOINJWONMUWBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 407.29, ALogP 4, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): COc1ccc2occ(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIKey: USQSMKRDPJTQEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.63
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(Cl)s6)cncc5[nH]4)c3n2)c1)C1CCC1
InChIKey: SLKLEVSPKFMPAX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.01, ALogP 6.08, HBA 7, HBD 3, PSA 125.13, QED 0.25
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: KLHJYHRTDPBXQV-KBKLQMCYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 594.78, ALogP 5.4, HBA 8, HBD 2, PSA 127.35, QED 0.2
Compound (SMILES): CN1CCN(CC2Cc3cc(-c4ccccc4)ccc3O2)CC1
InChIKey: RCIFCIGSTSPLMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.43, ALogP 2.9, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CC#N)C3)nc1-c1cnn(C(C)C)c1
InChIKey: YBNNEVCRUSEFPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.49, ALogP 3.85, HBA 7, HBD 1, PSA 82.66, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: JOEKYLVFVRSGPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 342.31, ALogP -1.04, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): COc1cccc2nn(CC(=O)N[C@@H](C)c3ccc(C)cc3)c(=O)n12
InChIKey: SRCJAOTWDJAGBH-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 340.38, ALogP 1.69, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): COc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: ZFSOEIOPMMKKQB-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.59, ALogP 4.95, HBA 8, HBD 1, PSA 119.01, QED 0.32
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: IXFGEDLOELTAGL-JPCUSUTFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 483.61, ALogP 2.94, HBA 6, HBD 3, PSA 111.99, QED 0.52
Compound (SMILES): CC(=O)NCC#Cc1ccc(C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChIKey: NCZUMYVMZYKIFQ-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-6 tagged BRD4 BD2 bromodomain (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 517.66, ALogP 4.37, HBA 8, HBD 1, PSA 98.47, QED 0.41
Compound (SMILES): Cc1ccncc1-c1cnc2[nH]nc(-c3cc4c(-c5cccnc5)cncc4[nH]3)c2c1
InChIKey: CRPPXEXCBQZNPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.45, ALogP 4.93, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): CC(O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BDAPTFBNJVNHOV-ABLWVSNPSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.43, ALogP 2.84, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2cc(Br)ccc2c1=O
InChIKey: JXKJBFMGHWWKLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 469.38, ALogP 4.59, HBA 4, HBD 1, PSA 62.55, QED 0.57
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)cc1
InChIKey: CUDOVIRTPQEIRT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 2.68, HBA 4, HBD 2, PSA 87.25, QED 0.51
Compound (SMILES): Fc1ccc(Nc2cc(N3CCNCC3)nc3ccnn23)c(F)c1
InChIKey: MNDIGLWZTRGJBF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.34, ALogP 2.16, HBA 6, HBD 2, PSA 57.49, QED 0.77
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: OAPINTTTYXBPJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 669.9, ALogP 6.76, HBA 9, HBD 4, PSA 130.16, QED 0.09
Compound (SMILES): CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
InChIKey: XKLPRHHLSQBUIC-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 6.57, HBA 4, HBD 2, PSA 78.45, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2c(C)cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
InChIKey: HMGVMSWCIVFUHP-GDJWANQJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.364 nM (pChEMBL 9.4399995803833)
Descriptors: MW 800.96, ALogP 6.27, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): CNc1nc(C)c(C(=O)/C=C/c2nccs2)s1
InChIKey: ICDHBBVYWKBVLG-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR TK domain expressed in Escherichia coli BL21 (DE3) pLysS using poly-Glu-Tyr (51 to 68 residues) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 255.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 265.36, ALogP 2.85, HBA 6, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): Cc1cc2c(-c3ccoc3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: FGAWTMUHDBRCLY-NHCUHLMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.56, ALogP 3.33, HBA 6, HBD 4, PSA 112.05, QED 0.48
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: BMHOPYDAWFKHEW-OALUTQOASA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta1 integrin (unknown origin) expressed in CHO cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 559.61, ALogP -0.74, HBA 7, HBD 7, PSA 223.88, QED 0.14
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(F)c1OC
InChIKey: GVGYBBBKKWPOIO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP reporter measured after 7 to 9 hrs by HEKBIue reporter assay
Measurement: IC50 = 2556 nM (pChEMBL 5.590000152587891)
Descriptors: MW 498.62, ALogP 4.43, HBA 6, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCCC2)cc1)c1c(O)cc(OCCCCN2CCCC2)cc1O
InChIKey: QOSSCOVDLSVVJA-SDNWHVSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 522.69, ALogP 5.5, HBA 7, HBD 2, PSA 82.47, QED 0.18
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)OCCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: AOUDZJSAIBIIKY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 511.46, ALogP 5.13, HBA 7, HBD 1, PSA 101.83, QED 0.39
Compound (SMILES): O=C(NO)c1cnc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)s1
InChIKey: JZVXHLNIORJHPD-MOPGFXCFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 414.58, ALogP 3.05, HBA 6, HBD 3, PSA 77.49, QED 0.43
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
InChIKey: WZJWUJYTVZDYAZ-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Agonist activity at recombinant full-length human ERRalpha expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 318.8, ALogP 5.34, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: GTDNEGKWGVJGLX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 397.41, ALogP 4.34, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cn(-c2ccc(F)cc2F)nn1
InChIKey: LXPUDIQBEGHYOY-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 389.45, ALogP 3.07, HBA 5, HBD 1, PSA 63.05, QED 0.87
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(-c4ccc5ccccc5c4)cc3)cccc21
InChIKey: IZOWUHVGBPYBEB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.41, ALogP 5.17, HBA 4, HBD 1, PSA 72.44, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)ccc1N(C)CCN(C)C
InChIKey: NUUYIUFDSIHSCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 40 mins by HTRF assay
Measurement: IC50 = 212.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 546.68, ALogP 5.06, HBA 9, HBD 2, PSA 91.21, QED 0.2
Compound (SMILES): Nc1nn2c(-c3ccc(Cl)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: ANPPRZRKIIVFGL-WCWDXBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 427.88, ALogP 3.69, HBA 8, HBD 2, PSA 141.09, QED 0.48
Compound (SMILES): Fc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIKey: GKNSBZOTFOXLBF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 525.54, ALogP 6.21, HBA 5, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)cc1
InChIKey: GBYDQEZCUIQYPA-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 522.63, ALogP 6.67, HBA 5, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): COc1cc(N2CC(NC(=O)c3sc4nnc(Cl)c(C)c4c3N)C2)c(Cl)cn1
InChIKey: KQHAXBIOQNUZKY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.33, ALogP 2.91, HBA 8, HBD 2, PSA 106.26, QED 0.64
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(C)nc23)ccn1
InChIKey: QBUQIGPHQDSTST-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 270.29, ALogP 2.12, HBA 6, HBD 0, PSA 61.54, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: BYRYHMHOVAQOOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.44, ALogP 2.66, HBA 7, HBD 3, PSA 131.33, QED 0.48
Compound (SMILES): O=C(c1ccc(Cc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: WXGIEJRIHVXHRR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cells assessed as reduction in [3H]glycerol formation using [1,2,3-3H]2-OG as substrate incubated for 15 mins by liquid scintillation spectroscopy
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.48, ALogP 4.86, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): O=C(Cn1nc2cccnn2c1=O)N[C@H](c1ccc(Cl)c(F)c1)C1CC1
InChIKey: OMHUAUJRWUTVRS-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 375.79, ALogP 1.95, HBA 6, HBD 1, PSA 81.29, QED 0.74
Compound (SMILES): O=C1CC(c2ccc(OCCCCN3CCC(Cc4ccccc4)CC3)cc2)Oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)cc(O)c21
InChIKey: SOHPLFZBNPLYPB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 730.99, ALogP 9.33, HBA 7, HBD 1, PSA 71.47, QED 0.11
Compound (SMILES): Cc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(F)cc1
InChIKey: ZGPJDLWDSKSSOK-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.37, ALogP 3.38, HBA 7, HBD 1, PSA 81.12, QED 0.34
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccccc3O)nc(-c3ccccc3)n2)cc1
InChIKey: YNKPNPQRZWSNLA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 379.42, ALogP 5.21, HBA 6, HBD 3, PSA 93.86, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2)CC1
InChIKey: IPFQUPYLAIGPDG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 1.79, HBA 7, HBD 0, PSA 71.33, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12
InChIKey: YHVHYWYQEFELOW-HZCBDIJESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated Qpatch electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.57, ALogP 5.17, HBA 7, HBD 3, PSA 118.95, QED 0.3
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: NFMKVTKMAZTQRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 580.17, ALogP 7.13, HBA 6, HBD 3, PSA 92.71, QED 0.2
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1Cl
InChIKey: ONRGJWZQIHEWQH-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins under thiol free condition by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 421.89, ALogP 3.73, HBA 5, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): c1ncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)cncc5[nH]4)c3c2)cc1CN1CCCC1
InChIKey: LLXFEEKGZPUHDK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.62, ALogP 5.75, HBA 5, HBD 2, PSA 76.73, QED 0.34
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(C)(=O)=O)cc4)cc23)c1F
InChIKey: OJSQNPVOVGHDGQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 534.57, ALogP 3.69, HBA 7, HBD 2, PSA 138.95, QED 0.33
Compound (SMILES): CN1CCN(C(=O)N2CCN(c3ncccc3Cl)CC2)c2ccc(Cl)cc21
InChIKey: VKOQDRQSQQGEAH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.32, ALogP 3.59, HBA 4, HBD 0, PSA 42.92, QED 0.73
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: AMNFQPNPGQJGOD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in Sf21 cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorimetry analysis
Measurement: IC50 = 3814 nM (pChEMBL 5.420000076293945)
Descriptors: MW 469.54, ALogP 3.77, HBA 6, HBD 5, PSA 139.2, QED 0.22
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc5[nH]ccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: LNSQQXAMSPLGOU-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 426.52, ALogP 4.95, HBA 5, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): C=Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: APJGSHNZRJYNOB-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.41, ALogP 3.43, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.Cl
InChIKey: IDKGJWLNHMOMIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 437.63, ALogP 5.31, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccc(OC(F)(F)F)cc2)sc2c1CCOC2
InChIKey: QIUWAVVPEDEKEZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.53, ALogP 5.48, HBA 6, HBD 2, PSA 68.82, QED 0.45
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIKey: PLSJPAJKYULYEV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 549.63, ALogP 5.45, HBA 6, HBD 4, PSA 131.24, QED 0.14
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCCC(=O)NO)cc3o2)cc1.Cl
InChIKey: HDHBTUFDSFLMOP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged full length HDAC-2 expressed in baculovirus infected in Sf9 cells using Boc-Lys (q-Ac)-AMC as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 58.46 nM (pChEMBL 7.230000019073486)
Descriptors: MW 470.52, ALogP 3.55, HBA 8, HBD 3, PSA 121.47, QED 0.21
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1
InChIKey: VOIWMCKLADJVNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.49, ALogP 5.78, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4c3OCCN4)c2)no1
InChIKey: FBWJJQJEQGOXKO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 3453 nM (pChEMBL 5.460000038146973)
Descriptors: MW 409.45, ALogP 3.95, HBA 8, HBD 4, PSA 126.23, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)c(OC)c1
InChIKey: DKBFZCFKFJJGHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydrase assay
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 361.38, ALogP 2.07, HBA 7, HBD 1, PSA 117.54, QED 0.74
Compound (SMILES): Nc1ccccc1NC(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: BAYPVMBUXFMRNT-HZHRSRAPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.28, ALogP 2.25, HBA 6, HBD 5, PSA 137.04, QED 0.2
Compound (SMILES): CCCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: KOQNIDRCVFTKKZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2161 nM (pChEMBL 5.670000076293945)
Descriptors: MW 367.49, ALogP 3.82, HBA 3, HBD 3, PSA 70.23, QED 0.42
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CNCCC(=O)O)c2ccccc12
InChIKey: VSIIPXVABDRONW-WGSAOQKQSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Binding affinity to recombinant human S1P5 receptor expressed in Chem-1 cell membrane by 33P-SIP binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.56, ALogP 5.7, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): C=CCN(C)C(=O)c1cnc2[nH]cc(-c3ccc4nccc(Cl)c4c3)c2c1
InChIKey: KHNUNRTYYWJLRW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.85, ALogP 4.69, HBA 3, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=S1(=O)C=Cc2cccnc2O1
InChIKey: YWFTXZLJLGZWAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 14050 nM (pChEMBL 4.849999904632568)
Descriptors: MW 183.19, ALogP 0.77, HBA 4, HBD 0, PSA 56.26, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)Nc2ccc(C(C)C)cc2)CC1.Cl
InChIKey: XVAGFQLCFQWGDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.6, ALogP 5.14, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2Cl)c1Cl
InChIKey: QYCFHBDOJSLVRL-DGCLKSJQSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 439.37, ALogP 4.87, HBA 7, HBD 3, PSA 93.29, QED 0.53
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4OC
InChIKey: CVCPLNZYEXWBPN-LNRBDPHZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 499.52, ALogP 3.24, HBA 8, HBD 3, PSA 107.11, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: KMGGJEXWMXOKGP-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1BH10 reverse transcriptase expressed in Escherichia coli assessed as polymerization by real time FRET assay
Measurement: IC50 = 473.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 578.69, ALogP 3.85, HBA 7, HBD 2, PSA 126.15, QED 0.24
Compound (SMILES): O=C(N1CCN(Cc2ccccc2)CC1)N1CCNc2cc(Cl)ccc21
InChIKey: JVHHVNDMLYXVHU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 370.88, ALogP 3.51, HBA 3, HBD 1, PSA 38.82, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCc2cnc[nH]2)cc1OCc1ccccc1
InChIKey: XBDVUPNUNZHFJB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.43, ALogP 2.92, HBA 4, HBD 3, PSA 96.11, QED 0.56
Compound (SMILES): O=c1c2c(ccc3nc(-c4cccnc4)sc32)ncn1C1CC1
InChIKey: UZKITQOBTXEXSY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-fused recombinant human CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 320.38, ALogP 3.4, HBA 6, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): FC(F)(F)Oc1cc(-c2c[nH]c3ncccc23)cc2cccnc12
InChIKey: ZAMSTFCALPVSOC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 329.28, ALogP 4.68, HBA 3, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: TZKOWTJXSWSPFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.03, HBA 6, HBD 1, PSA 70.59, QED 0.77
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIKey: FWANKJAOTQAHHR-KWRHIPAJSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to human partial length TRKB expressed in mammalian expression system by kinomescan method
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 814.88, ALogP 3.84, HBA 13, HBD 2, PSA 174.68, QED 0.14
Compound (SMILES): OC(CNC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
InChIKey: GHMRSCYBFHYOPJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.67, ALogP 5.45, HBA 4, HBD 2, PSA 35.5, QED 0.37
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(Cl)cn3)oc12
InChIKey: MVECGIRDEOUDKZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 397.81, ALogP 4.69, HBA 6, HBD 0, PSA 70.79, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.Cl
InChIKey: FZPVYWKWFZZYRV-APTPAJQOSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 transfected in human tsA201 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 432.45, ALogP 1.57, HBA 7, HBD 3, PSA 148.92, QED 0.49
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIKey: PVLXFMAKABZOPF-YVLRYLSESA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 864.06, ALogP 2.96, HBA 13, HBD 2, PSA 176.11, QED 0.27
Compound (SMILES): CCCCOC(=O)CC1c2cc(OC)cc(OC)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FNNKVLYGGSXHFR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.51, ALogP 4.34, HBA 7, HBD 0, PSA 99.21, QED 0.38
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1cccnc1)C2C
InChIKey: ADIMLYDNRFSNCC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 553.08, ALogP 4.14, HBA 5, HBD 1, PSA 99.68, QED 0.51
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(Cl)ccn3)oc12
InChIKey: SBJLUOMJLKMCLH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 397.81, ALogP 4.69, HBA 6, HBD 0, PSA 70.79, QED 0.47
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1Cl)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: QDMIUPFTQQFXKM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 427.31, ALogP 4.08, HBA 5, HBD 1, PSA 77.4, QED 0.62
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4c(ccn4C)c3n2C2CCCCC2)o1
InChIKey: RPIGHLXKDWUGDT-DTQAZKPQSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Selectivity interaction (BRD panel (HTRF assay)) EUB0000007b TAF1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.52, ALogP 4.68, HBA 7, HBD 0, PSA 92.88, QED 0.34
Compound (SMILES): O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)C1(O)O
InChIKey: ZTTWUCSGHUBHMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.73, ALogP 2.8, HBA 4, HBD 2, PSA 74.6, QED 0.25
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccccn2)cc1
InChIKey: HTRWIOXPFBBBCH-CCVNUDIWSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kbeta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 499.56, ALogP 3.46, HBA 9, HBD 3, PSA 144.21, QED 0.27
Compound (SMILES): NC(=O)c1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cc1
InChIKey: MTKMJDNBKXJUGR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 1.88, HBA 9, HBD 3, PSA 148.49, QED 0.23
Compound (SMILES): C#CCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GFDGNIOSUJXFOF-HAXDFEGKSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 510.57, ALogP 0.16, HBA 12, HBD 4, PSA 191.78, QED 0.21
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(F)ccc1OC(F)F)c1cnn2cccnc12
InChIKey: QGKIINSCKDFRPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 388.31, ALogP 3.11, HBA 6, HBD 2, PSA 97.2, QED 0.55
Compound (SMILES): CN1CCN(c2nc3ccc([N+](=O)[O-])cc3n3cnnc23)CC1
InChIKey: SMQTVGHKSNQXEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 313.32, ALogP 0.94, HBA 8, HBD 0, PSA 92.7, QED 0.51
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCN3CCCCC3)cc12
InChIKey: AQIRLJIMBMOXCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.92, ALogP 5.63, HBA 4, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): Cc1[nH]nc(C(=O)Nc2ccc(CN3CCCC3)cc2)c1/C=C/c1cccnc1
InChIKey: JFVCMXKYNAPZSD-DHZHZOJOSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.49, ALogP 4.13, HBA 4, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): Oc1ccc(CC2CCc3cc(O)ccc32)cc1
InChIKey: XGRXLJYMKZFZBV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 240.3, ALogP 3.37, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): COCCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OC
InChIKey: ZOEMYGXYNBNGJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 597.58, ALogP 6.38, HBA 9, HBD 2, PSA 120.48, QED 0.17
Compound (SMILES): Cn1c(=O)sc2cc(NC(=O)CCN3CCN(Cc4ccc(F)cc4)CC3)ccc21
InChIKey: GBRMCMIAKFMCQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 428.53, ALogP 2.89, HBA 6, HBD 1, PSA 57.58, QED 0.66
Compound (SMILES): C#CCN(C)C(=O)c1cc2cc(C)ccc2n1Cc1ccc(OC)nc1
InChIKey: CSOZCXHRQQDTSD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.11, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1c[nH]c2ncccc12
InChIKey: LMQPRAUYEQZDEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor (unknown origin)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 470.62, ALogP 3.05, HBA 7, HBD 2, PSA 94.22, QED 0.38
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2ccc(F)cc2)n1
InChIKey: YZZHNSRJUWAOOK-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U-937 cells derived PDE4D using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 316.32, ALogP 2.51, HBA 6, HBD 0, PSA 82.49, QED 0.8
Compound (SMILES): C[C@H](CCC(=O)OCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XPSGRGVPAJGBOB-RFPJQHHXSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-product formation using Gal-beta1-4GlcNac and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 767.88, ALogP 7.24, HBA 13, HBD 2, PSA 241.98, QED 0.03