lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)CN(C(=O)c1c[nH]c(C(=O)N2CCCC2)n1)C(C)c1ccccc1OC(F)F
InChIKey: KPLXKDDEARVGGT-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.46, ALogP 2.2, HBA 5, HBD 2, PSA 107.63, QED 0.64
Compound (SMILES): Cc1nc(-c2ccccc2Cl)sc1COc1cccc([C@@H](CC(=O)O)C2CC2)c1
InChIKey: QYSVGJYUJZNKRL-IBGZPJMESA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFAR2 expressed in HEK293 cells assessed as increase in cAMP level by HTRF assay
Measurement: EC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 427.95, ALogP 6.32, HBA 4, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SSLMAILQDCHVMU-KZDMWKONSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 93100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 2617.91
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C=C[C@@H]12)C(=O)C(C(C)C)=CC3=O
InChIKey: OPKUEXIXAGLNGI-TYCQWZJGSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of human erythrocytes CuZn-SOD by UV-VIS spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.44, ALogP 3.57, HBA 4, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: CXCMVCKZKWSNND-YBUQGGCGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1653.87
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccc(F)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MSSXYEYNLVCBJI-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 432.38, ALogP 3.97, HBA 5, HBD 2, PSA 90.94, QED 0.6
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(F)c4O)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: FGVUWBKWBAZBPK-SVQMELKDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 521.04, ALogP 5.9, HBA 5, HBD 2, PSA 68.17, QED 0.44
Compound (SMILES): CC(C)c1cnc2[nH]nc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)c2c1
InChIKey: QTILYXLQLZBNPB-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.42, ALogP 2.24, HBA 5, HBD 2, PSA 100.21, QED 0.73
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CN(C(=O)C3CCCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: RBIRVXJGAJBPAV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.05, ALogP 5, HBA 3, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(C)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LVPKFHBEQPNEKU-QYVSTXNMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 501.76, ALogP 0.26, HBA 11, HBD 6, PSA 209.38, QED 0.21
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: NTJKSENTSADCSB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 382.85, ALogP 3.52, HBA 5, HBD 2, PSA 96.36, QED 0.67
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(NC3COC3)ccnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: UVSSOTFKVNLUPX-NSHDSACASA-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 increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.39, ALogP 1.48, HBA 9, HBD 2, PSA 111.78, QED 0.56
Compound (SMILES): O=C(Cc1cccc(CO)c1COc1ccc(OCC2CCNCC2)cc1)c1cc2ccccc2[nH]1
InChIKey: JSMDWVFDGITSML-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (158 to end residues) expressed in Escherichia coli preincubated for 15 mins followed by H3K4me2 peptide addition and measured after 60 mins by alphaLISA assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.6, ALogP 5.04, HBA 5, HBD 3, PSA 83.58, QED 0.27
Compound (SMILES): COc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIKey: QSOHPYHFQDBVEE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 397.5, ALogP 3.09, HBA 7, HBD 0, PSA 72.62, QED 0.68
Compound (SMILES): C#Cc1nc(Nc2cccc(CCC(N)=O)c2)nc2[nH]cnc12
InChIKey: SEASPDPPXWCCBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 306.33, ALogP 1.5, HBA 5, HBD 3, PSA 109.58, QED 0.62
Compound (SMILES): COC(=O)C(c1ccccc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: PIUMCLVSKLYWPO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.42, ALogP 2.78, HBA 5, HBD 1, PSA 77.4, QED 0.71
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4)cc3)ccc2c1.[Br-]
InChIKey: RUVVGSCVBQMZTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.44, ALogP 4.44, HBA 2, HBD 1, PSA 42.21, QED 0.53
Compound (SMILES): CC(C)(CO)c1ccc(Nc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1
InChIKey: LRTHAEMHKZIRDS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDK1 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.26, ALogP 4.59, HBA 5, HBD 2, PSA 92.47, QED 0.31
Compound (SMILES): CC1(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CCCN1
InChIKey: AYTPMWAPDMTVKH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 404.92, ALogP 3.29, HBA 6, HBD 3, PSA 83.12, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(N2CCN(CC(F)(F)F)CC2)c2ccccc21
InChIKey: ARLBWTPVDTVWBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 2029 nM (pChEMBL 5.690000057220459)
Descriptors: MW 423.46, ALogP 3.56, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): Cc1cccc2sc(NC(=O)C(c3ccccc3)S(=O)(=O)O)nc12
InChIKey: OYNJMELBAXREFR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 362.43, ALogP 3.17, HBA 5, HBD 2, PSA 96.36, QED 0.7
Compound (SMILES): Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(C)(F)F
InChIKey: ZPBVECFKXAEZFB-SCZZXKLOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 308.29, ALogP 1.59, HBA 4, HBD 2, PSA 91.5, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(N(C)c4cccc(OC)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: JZPJNRZFFJDVFJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.53, ALogP 3.98, HBA 8, HBD 2, PSA 143.87, QED 0.27
Compound (SMILES): CCOC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: BGLIDVRWFPTNJU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.4, ALogP 2.67, HBA 8, HBD 0, PSA 92.02, QED 0.62
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)ncn1
InChIKey: BHYCIEJIVSIDMM-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.31, ALogP 0.45, HBA 5, HBD 1, PSA 67.35, QED 0.85
Compound (SMILES): N#Cc1ccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)cc1
InChIKey: JBBMSDZVWYQTCV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 351.32, ALogP 0.9, HBA 6, HBD 3, PSA 132.54, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(OC4CCN(C)CC4)ncc3C2)c(O)cc1O
InChIKey: AAGLGENAVWJXGZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 426.52, ALogP 2.68, HBA 7, HBD 2, PSA 99.02, QED 0.78
Compound (SMILES): CCn1cc(C(=O)O)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: MGBYMCVHUKWQJC-HNNXBMFYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 385.49, ALogP 3.44, HBA 6, HBD 2, PSA 78.59, QED 0.68
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCNCC1
InChIKey: SZKHGLTYXIDOFH-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) by ITC analysis
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 271.32, ALogP 0.84, HBA 6, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): CCCCN[C@@H](CC(C)C)C(=O)NCCC1CCCCCC1
InChIKey: OKFFBFOOBTZMDZ-SFHVURJKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 310.53, ALogP 4.27, HBA 2, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Br)cc2)n1
InChIKey: ODGOFEKKXPASHL-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.31, ALogP 2.99, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YDAOBULQBPBUCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.49, ALogP 1.21, HBA 5, HBD 4, PSA 147.46, QED 0.54
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3nc(N(C)C)ncc3C2=O)c1)c1cccs1
InChIKey: YCGNFTGPXBAEMC-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 466.61, ALogP 3.43, HBA 8, HBD 1, PSA 73.83, QED 0.55
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccco3)ccc2n1
InChIKey: DRKXYVLEIYLCPW-PKNBQFBNSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of recombinant human N-terminal His6-tagged 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells using Biotin-H4K2Ome2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.43, ALogP 4.63, HBA 4, HBD 1, PSA 58.37, QED 0.66
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccncc3N)oc12
InChIKey: AWFOTJAWEAPYQF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1cccc(Cl)c1
InChIKey: UKIQZXITUSYTIM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6 cells assessed as secreted embryonic alkaline phosphatase reporter gene expression measured after 20 hrs by microplate reader
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 283.7, ALogP 2.96, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CC[C@H](C)[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](CS)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](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)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)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FIZSSWUIIRNXOZ-AIXQRLHESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 4235.73
Compound (SMILES): CCCN(CC1CCOC1)C(=O)c1cc(OC)c2oc(NCc3cccc(Cl)c3)nc2c1
InChIKey: RYXSWCUDMULFML-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.96, ALogP 4.99, HBA 6, HBD 1, PSA 76.83, QED 0.49
Compound (SMILES): CN(C)CCOc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)cc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: NSPPIZGJFDCYEK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.55, ALogP 5.31, HBA 6, HBD 2, PSA 95.61, QED 0.31
Compound (SMILES): CC[C@H](C)[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](CS)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](CS)NC(=O)[C@H](Cc1ccc(O)cc1)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)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IWPMTBOKZCDOTH-SKXNPELXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 4941.68
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc(O)c2)ccc1OC(=O)N(C)C
InChIKey: XFTAGZXJGIAQFI-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 357.37, ALogP 2.23, HBA 6, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(Cl)c(Cl)c2)n1
InChIKey: XFMQHPPOMXTIHI-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.37, ALogP 4.23, HBA 6, HBD 1, PSA 86.09, QED 0.61
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: VOROYGUSPRVWST-ICSRJNTNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.52, ALogP 2.63, HBA 4, HBD 2, PSA 99.06, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1ccc(S(C)(=O)=O)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIKey: PYTYMYALRSVMJP-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.91, ALogP 3.89, HBA 6, HBD 0, PSA 68.09, QED 0.65
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: UXMKBNABPYTSFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR (696 to C terminal end) (unknown origin) using poly (Glu-Tyr) as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 583.64, ALogP 5.52, HBA 9, HBD 3, PSA 117.89, QED 0.19
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C(O)CF)CC3)nc12
InChIKey: CFTYVILBDGWYNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.53, ALogP 2.72, HBA 7, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)N1CCN(c2ccccn2)CC1
InChIKey: YTFNVENKXHSUIQ-DEDYPNTBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 388.27, ALogP 2.71, HBA 4, HBD 1, PSA 60.83, QED 0.65
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CC2CCC1C2
InChIKey: GJLCDMHBCAFLJP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 314.31, ALogP 3.9, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccc(O)c(O)c3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: IGXNQKRXZZPFHF-QHCPKHFHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of human full length recombinant tau-441 expressed in Escherichia coli assessed as inhibition of heparin-induced protein aggregation by measuring reduction in fluorescence intensity incubated for 72 hrs by Proteo-stat fluorescence aggregation assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 507.7, ALogP 4.2, HBA 8, HBD 3, PSA 89.09, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: CLELFAQDDCZPPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 21326 nM (pChEMBL 4.670000076293945)
Descriptors: MW 495.61, ALogP 2.02, HBA 8, HBD 2, PSA 138.88, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: JBSJBTWIUQDZLP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 515.65, ALogP 5.24, HBA 8, HBD 0, PSA 75.69, QED 0.25
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCC(F)(F)C2)n1
InChIKey: KYXHMZMDMOHRBX-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 429.52, ALogP 3.53, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)c(C)c1
InChIKey: XZFOKJIFHOXPCP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 319.41, ALogP 4.37, HBA 1, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1)Nc1ccc(CN2CCn3ccnc3C2)c(C(F)(F)F)c1
InChIKey: JVAUXOQNQAAUBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 592.58, ALogP 5.49, HBA 8, HBD 3, PSA 126.3, QED 0.25
Compound (SMILES): Cc1ccc(CSc2nc3nc(C)cc(Nc4ccc(F)cc4)n3n2)cc1
InChIKey: RPASNPKYDLMMPU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 379.46, ALogP 4.92, HBA 6, HBD 1, PSA 55.11, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTRPGUCLEKHUTO-TZPCGENMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1119.34
Compound (SMILES): CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)cc(F)c2n1
InChIKey: XLCNPFOMEJHOEZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.37, ALogP 4, HBA 5, HBD 2, PSA 80.04, QED 0.62
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCC4(CC3)CN(C)C4)cc2OC)nc2[nH]ccc12
InChIKey: XKTIZOAXSZOWSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 450.54, ALogP 3.28, HBA 7, HBD 2, PSA 95.61, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: HCVJWWNZLZOHHB-BMISOUISSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1061.16
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OCC)CC1
InChIKey: XJPXJYQLDMITMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 435.52, ALogP 4.15, HBA 7, HBD 0, PSA 64.13, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4cccc(C(F)(F)F)c4)c3C2)cc1
InChIKey: MUDJMQRLJRNDAY-XKJRVUDJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 518.52, ALogP 3.74, HBA 7, HBD 2, PSA 116.65, QED 0.39
Compound (SMILES): Nc1nc2ccccn2c1-c1ccc(O)cc1
InChIKey: YAVLEYZGIQRBDK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using di-ubiquitin as substrate by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 225.25, ALogP 2.29, HBA 4, HBD 2, PSA 63.55, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(OC)cc3)s2)cc1
InChIKey: UFKAMNUQGBWBJM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 560.64, ALogP 6.45, HBA 8, HBD 1, PSA 95.34, QED 0.24
Compound (SMILES): Cc1nnc(C23CCC(Nc4nc5n(n4)CCCN5c4cccc(Cl)c4)(CC2)CC3)o1
InChIKey: TVZUUSRUHXDWPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 439.95, ALogP 4.62, HBA 8, HBD 1, PSA 84.9, QED 0.63
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)sc2nc3ccccc3n12
InChIKey: JXTWQUKZLNDKPN-VOTSOKGWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3449 nM (pChEMBL 5.460000038146973)
Descriptors: MW 526.02, ALogP 2.61, HBA 9, HBD 3, PSA 166.72, QED 0.26
Compound (SMILES): Cn1cc2cc(-n3nc4ccc(OCC(F)(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: VCSVVDYCHAJWQS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins by S-adenosyl methionine assay kit method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 517.41, ALogP 4.88, HBA 8, HBD 0, PSA 84.06, QED 0.3
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(N)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: FXIKTRNSOFEJNE-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 575.72, ALogP 4.7, HBA 9, HBD 2, PSA 137.47, QED 0.29
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: TZFWMOZOJWCFDT-YDONVPIESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 527.52, ALogP 5.31, HBA 3, HBD 3, PSA 95.66, QED 0.17
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: ZXODYPGVTRAJHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 85.58 nM (pChEMBL 7.070000171661377)
Descriptors: MW 571.66, ALogP 2.75, HBA 11, HBD 1, PSA 146.41, QED 0.3
Compound (SMILES): CC(C)=CCCP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: HLCBBCNYTKWPEL-UHFFFAOYSA-L
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of Vgamma9Vdelta2 T cells proliferation incubated for 3 days by gamma delta TCR/PE-CD3+ antibody staining based FACS analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.14, ALogP 1.52, HBA 1, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): N/C(=N\O)c1cc2c(Nc3ccc(F)c(Cl)c3)ccc(F)c2[nH]1
InChIKey: KVUXIFZSSAAAQH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.73, ALogP 3.94, HBA 3, HBD 4, PSA 86.43, QED 0.25
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JYFUVKPUCJATNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 411.94, ALogP 3.9, HBA 4, HBD 3, PSA 73.05, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2nn3cc(Br)cnc3c2c1
InChIKey: MEGDGLIILJKOJZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.08, ALogP 2.55, HBA 5, HBD 0, PSA 73.33, QED 0.51
Compound (SMILES): Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3F)c2)nn1
InChIKey: LCCGRRFYRPMAIF-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as increase in IP1 to accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 430.37, ALogP 4.08, HBA 6, HBD 1, PSA 77.63, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)CSCC(=O)N1
InChIKey: TUEIRUWDVSDKDY-OBLONRKOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 4328.05
Compound (SMILES): CC(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: KETQDHYSNYBDHH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 340.28, ALogP 3.19, HBA 4, HBD 1, PSA 70.71, QED 0.87
Compound (SMILES): COc1c(C)n(-c2ccc(OCCCN3CCCC3)cc2)ccc1=O
InChIKey: RFWKDRXEQYTITM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 342.44, ALogP 3.02, HBA 5, HBD 0, PSA 43.7, QED 0.73
Compound (SMILES): Cc1nc(N2CCC3(CCC[C@H]3N)CC2)c2cncn2c1-c1cccc(Cl)c1Cl
InChIKey: AMKQJMLIEOFOHW-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins followed by substrate addition by fluorescence method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.38, ALogP 5.11, HBA 5, HBD 1, PSA 59.45, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
InChIKey: JCUIHEUEWLDFQP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells co-transfected with BSEP plasmid assessed as receptor transactivation after 24 hrs by BSEP-luciferase reporter gene assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 559.54, ALogP 6.12, HBA 7, HBD 1, PSA 103.13, QED 0.33
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: ARJYJMVBLZXLQL-VMPITWQZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 2.9, HBA 5, HBD 1, PSA 96.26, QED 0.68
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1
InChIKey: ACPPFOWZUFBTAU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.6, ALogP 6.28, HBA 6, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: XAPNPHRKZYIEID-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 LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 637.68, ALogP 4.6, HBA 6, HBD 1, PSA 113.51, QED 0.4
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(C#N)c1
InChIKey: ZCEJZCAAMYMZAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.35, ALogP 3.51, HBA 5, HBD 1, PSA 103.41, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCc1ccccc1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: CLPCIRZHATVKCL-BDZCPYMJSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 613.73, ALogP 6.7, HBA 8, HBD 3, PSA 154.61, QED 0.04
Compound (SMILES): O=C(NC1CCN(C2CCC2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: OJTKDBPCIMYQNO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.39, ALogP 3.37, HBA 4, HBD 1, PSA 58.37, QED 0.91
Compound (SMILES): Nc1nc2nc(C(=O)N[C@@H](CO)C(=O)O)cnc2c(=O)[nH]1
InChIKey: IJUHROYSMKHJHZ-BYPYZUCNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 294.23, ALogP -2.53, HBA 8, HBD 5, PSA 184.18, QED 0.41
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccc(F)cc3)c3ccc(O)cc3)cc2)CC1.Cl
InChIKey: ZGYAUKANTNTUQP-FJISBNMDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.63, ALogP 6.85, HBA 3, HBD 2, PSA 43.7, QED 0.35
Compound (SMILES): Cc1cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC(C)C)nc2cn1.O=C(O)C(F)(F)F
InChIKey: LUZJCGZNKIGQCW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.49, ALogP 3.75, HBA 6, HBD 1, PSA 57.18, QED 0.69
Compound (SMILES): O=S(=O)(/C=C\c1ncccc1Cl)c1cccc(Cl)c1
InChIKey: PVCXTYQNIWTPIN-VURMDHGXSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.86
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(Cl)c1
InChIKey: NOQZDHLBEFIBTA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.92, ALogP 6.43, HBA 2, HBD 1, PSA 57.61, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N(CCCN1CCC(c2noc3cc(F)ccc23)CC1)C1COC1
InChIKey: XBZBVCQJAKKJRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 541.57, ALogP 4.64, HBA 6, HBD 0, PSA 75.88, QED 0.39
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: NUQCVJJFCLANGN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.51, ALogP 4.34, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COC(=O)Cn1cnc2cc(NC(=O)COCc3ccc(C(F)(F)F)cc3)c(Oc3ccccc3N(C)C)cc2c1=O
InChIKey: FDMNQXCLGTZQEK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 584.55, ALogP 4.6, HBA 9, HBD 1, PSA 111.99, QED 0.27