lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cc(Cl)cc(-c2ccc3nc(Cl)nc(N[C@@H]4C[C@H]5CC[C@@H]4C5)c3c2)c1
InChIKey: MDMLVMFASJMYSJ-CENXUZMRSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.76, ALogP 6.86, HBA 3, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)B(O)O
InChIKey: IARHEIAXMNRIFP-HNNXBMFYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 283.14
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN2CC[C@H](N3CCCC3)C1C2
InChIKey: FUZIOWPRBHSDET-ZENAZSQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.34, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(-[n+]2cc3c4c(ccn3c2)c2ccccc2n4Cc2ccccc2)cc1.[Cl-]
InChIKey: UQNVRTBVXIVBOS-UHFFFAOYSA-M
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.46, ALogP 6.39, HBA 2, HBD 0, PSA 13.22, QED 0.28
Compound (SMILES): O=c1cc(Cc2cccnc2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: VLFRTWWGYQXQSA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.47, ALogP 3.12, HBA 6, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): CC(C)N1C(=O)C(Cc2ccc(C#N)cc2)COC12C=CC(=O)C=C2
InChIKey: RPIBRMIPPMVSDO-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.39, ALogP 2.38, HBA 4, HBD 0, PSA 70.4, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(=O)CCc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)s3)C2)s1
InChIKey: ZTDPYWUOJHOMHA-OAQYLSRUSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 683.75, ALogP 4.49, HBA 13, HBD 3, PSA 155.74, QED 0.17
Compound (SMILES): CN(C)/C=C/CC(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: DJPNQPJQHHEZSX-NWQVDFPHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using 5-FAM-tagged YSPTSPSYSPTSPSYSPTSPSKKKK peptide as substrate
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 587.13, ALogP 5.62, HBA 7, HBD 4, PSA 127.93, QED 0.2
Compound (SMILES): O=C(NCCCCCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccccc1
InChIKey: YMPXCOHABRQRBS-WBMMKZCBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 532.6, ALogP 2.32, HBA 10, HBD 5, PSA 154.65, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(C(=N)N)cc3)c2)CC1
InChIKey: PZUMYGZUFLLTBN-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 646.82, ALogP 2.9, HBA 6, HBD 7, PSA 207.35, QED 0.13
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): Brc1ccc(-c2nc3cccc(Br)n3n2)cc1
InChIKey: OGKRMULLNYGWSR-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.02, ALogP 3.92, HBA 3, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)F)cc3)[nH]c2c1=O
InChIKey: LDROORXQLOXQKW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.35, ALogP 1.15, HBA 6, HBD 2, PSA 117.68, QED 0.68
Compound (SMILES): C/C(=C\[N+](=O)[O-])c1cccc(Oc2ccccc2)c1
InChIKey: WUSDDAHHKDAWMQ-VAWYXSNFSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.27, ALogP 4.12, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)C(=O)N2CCc1ccccc1
InChIKey: YTZILBMLXFAYAL-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 295.29, ALogP 2.16, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc5c(ccn5C)c4)ccc3C2=O)c1
InChIKey: BYMGRJJXZMXSAJ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 4.28, HBA 5, HBD 0, PSA 56.59, QED 0.5
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@@H](CC(C)(C)O)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: SEJIBJGWKIOLKH-AWCRTANDSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of basal state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr by ADP-GLO Max Assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 556.53, ALogP 7.62, HBA 4, HBD 2, PSA 70, QED 0.28
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cccc(-c2ccccc2)c1)C(C)C)C(=O)OCC
InChIKey: HBLBEKAHNNPGCB-QEALHERHSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 565.67, ALogP 3.02, HBA 7, HBD 3, PSA 139.9, QED 0.22
Compound (SMILES): CC(=O)c1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: PUNNVYJLAAHMSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 339.32, ALogP 3.09, HBA 4, HBD 1, PSA 76.37, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Oc4cccc5c4C(=O)CC5)c4[nH]ccc4n3)cc2)CC1
InChIKey: GUUOQNSAVHNTLX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 4.37, HBA 7, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): CN(C)[C@@H]1CCCC[C@H]1N(C)c1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c2nonc12
InChIKey: BBSZEVXDLBGRNJ-FGZHOGPDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 552.7, ALogP 4.02, HBA 8, HBD 2, PSA 120.67, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@H]1CC[C@@H](N)CC1
InChIKey: XZVPWOWNCVJYDQ-OKILXGFUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 307.4, ALogP 3.12, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIKey: BSSJKPZEUTVBQV-KQQUZDAGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Ki = 354.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 327.38, ALogP 3.08, HBA 5, HBD 0, PSA 55.84, QED 0.37
Compound (SMILES): COc1cc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2cc1C(C)(C)O
InChIKey: UIPXOWRIGWYKQR-SSEXGKCCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 525.65, ALogP 5.55, HBA 8, HBD 1, PSA 87.22, QED 0.31
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCn3cnc4ccccc43)CC2)cc1
InChIKey: CQYZWWNFYPIWGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.44, ALogP 3.25, HBA 4, HBD 0, PSA 24.3, QED 0.72
Compound (SMILES): C[C@H]1CN(C(=O)OCCCO[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: LMTKQTBKNSUWRT-AWEZNQCLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 104.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 470.48, ALogP 2.19, HBA 8, HBD 0, PSA 132.18, QED 0.34
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)Cc1c[nH]c2ccccc12
InChIKey: ATYAJEFBBFWWBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.53, ALogP 4.9, HBA 2, HBD 1, PSA 22.27, QED 0.65
Compound (SMILES): CO[C@@H](C(=O)Nc1nnc(NC2CCN(c3nnc(NC(=O)CCc4cn(CC5=CC=C(C(F)(F)F)CC5)nn4)s3)CC2)s1)c1ccccc1
InChIKey: DUKYZIKEIRAFFU-RUZDIDTESA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 729.82, ALogP 5.17, HBA 14, HBD 3, PSA 164.97, QED 0.17
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCCCC(=O)NO)c2n1
InChIKey: BWJZCCYISKKVKL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 777.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 330.35, ALogP 1.73, HBA 8, HBD 3, PSA 132.09, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(Oc1cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c1)=NCN2
InChIKey: LAJYPJXJBKSHGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.96, ALogP 6.39, HBA 6, HBD 3, PSA 76.14, QED 0.33
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3ccc(C(=O)O)cc3)c2)c2c(=O)[nH]cnc21
InChIKey: FNADUYKIZNBZPG-WOJGMQOQSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.5, ALogP 3.79, HBA 7, HBD 3, PSA 153.76, QED 0.29
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of His-tagged SMARCA4 (unknown origin) (1448 to 1575 residues) using biotinylated ARTKQTARKSTGG-K(Ac)-APR-K(Ac)-QLAT-K(Ac)-AAR-K(Ac)-SAPGG-K as substrate incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CC1
InChIKey: PRHMEKQSBYHXGX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.52, ALogP 2.42, HBA 9, HBD 2, PSA 109.97, QED 0.63
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C2CC(C)(C)OC(C)(C)C2)cc1Cl
InChIKey: VZMMEWXWUUTTGE-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 522.09, ALogP 7.66, HBA 6, HBD 0, PSA 62.31, QED 0.26
Compound (SMILES): O=C(OCc1ccccc1)N1CCCCC1c1cccc(N2CCN(CCCO)CC2)c1
InChIKey: XAOGFGMCKFYYEE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 437.58, ALogP 4.05, HBA 5, HBD 1, PSA 56.25, QED 0.71
Compound (SMILES): NC(=O)CNC(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: QMWHXDQVFJCANR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.51, ALogP 3.49, HBA 5, HBD 3, PSA 126.65, QED 0.34
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: FDUPJXVPVHHYGV-AZKCWTTLSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.57, ALogP 2.75, HBA 10, HBD 2, PSA 148.96, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1)c1nc2ccccc2n(-c2ccc(F)cc2)c1=O
InChIKey: IUWGDCSRVBALCD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 535.54, ALogP 5.31, HBA 7, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CNCc1c(Cl)cccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: QODCCOQDROIBJO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 334.83, ALogP 2.81, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): Cc1cc(C(=O)O)ccc1C(C)N1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: HHPKPYSXJZVMKV-CQYDQKQQSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 528.48, ALogP 7.02, HBA 4, HBD 2, PSA 70, QED 0.33
Compound (SMILES): COCCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3[nH]ccc23)CC1
InChIKey: FRHNZOFCLPOVAK-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 413.54, ALogP 4.39, HBA 5, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@H]4[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@@]341
InChIKey: HRJOGQLVJXHXEW-QHVAUOSFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) by cell-based calcium assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 603.74, ALogP 4.32, HBA 7, HBD 0, PSA 92.53, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC2(CCN(C)CC2)CC1
InChIKey: AUDROAFVYMEAJS-OQUNMALSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 585.11, ALogP 3.22, HBA 10, HBD 3, PSA 121.31, QED 0.42
Compound (SMILES): Cc1c(/C=C/C2=CC(/C=C/c3cnn(-c4ccccc4)c3C)=[O+][B-](F)(F)O2)cnn1-c1ccccc1
InChIKey: DDFFGVTUEQJYQK-WXUKJITCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 42) oligomer measured by fluorescence assay
Measurement: Kd = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.32
Compound (SMILES): CN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1c1ncc(Cl)c(n1)N3
InChIKey: YQWUMLVLLIWGQJ-UYEDPJPISA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain measured by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 946.41, ALogP 2.01, HBA 16, HBD 3, PSA 240.47, QED 0.15
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Br)c3)ccc21
InChIKey: VPQPYKVLRGMPMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.29, ALogP 2.72, HBA 5, HBD 2, PSA 107.08, QED 0.63
Compound (SMILES): COc1cc2cc(C(c3nnnn3Cc3ccncc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC
InChIKey: RBPPZQRZXRVHDR-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 overexpressed in MDCK cells assessed as glutamate reuptake incubated for 5 mins by LCMS assay
Measurement: EC50 = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 544.66, ALogP 3.01, HBA 10, HBD 1, PSA 114.29, QED 0.36
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](CC(=O)c3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: MPEMLIMSVBCELK-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 460.45, ALogP 3.18, HBA 7, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): O=C(O)c1cccc(C(=O)NCc2ccc(C(=O)NNC(=O)[C@H]3O[C@@H]3C(=O)C(Cc3cccc4ccccc34)Cc3cccc4ccccc34)cc2)c1
InChIKey: DWGOSLBFCVUXMO-RGULYWFUSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human SENP1 using QTGG-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 705.77, ALogP 5.82, HBA 6, HBD 4, PSA 154.2, QED 0.09
Compound (SMILES): CN(C)c1ncc(NC(=O)c2cc(C(=O)c3c(F)cccc3Cl)c[nH]2)cn1
InChIKey: DVIRWLAGBBSWPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 387.8, ALogP 3.15, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2ccccc2Br)CC3=O)[C@@H](O)C1
InChIKey: NXWLOAOKYFSIQW-FWGPOVQZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 448.31, ALogP 3.35, HBA 6, HBD 3, PSA 90.23, QED 0.65
Compound (SMILES): Cc1ccc2ccn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIKey: YLADANKPXRAMOP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 437.63, ALogP 6.14, HBA 3, HBD 0, PSA 11.41, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/CC[C@]1(C)C=Cc2c(C=O)c(O)c(C)c(O)c2O1
InChIKey: VGXXHFHDMQRQIR-PVBBERPISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 using LGSAVLQ-rhodamine 110-dp as fluorogenic substrate preincubated for 15 mins followed by substrate addition by spectrophotometry analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 370.49, ALogP 5.86, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIKey: QNEHNWQLUIOPIY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 368.34, ALogP 3.42, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIKey: NAEQVLKERWAZNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 as substrate in presence of ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 553.6, ALogP 4.35, HBA 10, HBD 2, PSA 144.42, QED 0.15
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1C1CCCCC1
InChIKey: PWSKRGNSCBLHCK-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 520.5, ALogP 6.66, HBA 4, HBD 2, PSA 70, QED 0.41
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(-c4ccc(F)cc4)cc13)CC2
InChIKey: SARRTHAKOFJRJD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 330.37, ALogP 4.11, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CC(C)c1cnc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KJOROGDGEGQERG-YSHIBNCASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481.58, ALogP 3.16, HBA 9, HBD 3, PSA 110.53, QED 0.51
Compound (SMILES): Cc1nnc(SC(=O)c2ccc(C#Cc3ccccc3)o2)s1
InChIKey: QBKCBYWSUOLQKC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.4, ALogP 3.77, HBA 6, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)cc1
InChIKey: XOLRYZWHEBXSHS-NSOVKSMOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 56.41 nM (pChEMBL 7.25)
Descriptors: MW 671.24, ALogP 1.79, HBA 7, HBD 5, PSA 157.97, QED 0.17
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)cc4F)cc3c2n1C1CCN(C)CC1
InChIKey: DVFMICYNFCTGSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 237.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.46, ALogP 4.67, HBA 5, HBD 1, PSA 54.18, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2nncc2-c2cccc(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: RTWLOWZRCWIXHF-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 522.87, ALogP 2.13, HBA 10, HBD 3, PSA 131.34, QED 0.34
Compound (SMILES): C=CC(=O)N(C)CCOc1cnccc1-c1ccc(CN2CCN(C)CC2=O)c(C)c1
InChIKey: NWWIKWZCLCUKPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 422.53, ALogP 2.35, HBA 5, HBD 0, PSA 65.98, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: QQNWSPUETZHQIX-OPQSBORISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 assessed as inhibition of GABA uptake
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.34, ALogP 5.86, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(F)ccc12
InChIKey: BRXHPZQUOQACIJ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 403.43, ALogP 2.95, HBA 9, HBD 3, PSA 144.35, QED 0.46
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1nn(-c2cccnc2)c2ccccc12
InChIKey: KUZZZPGMVSZGPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 356.39, ALogP 3.26, HBA 7, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): C=CC(=O)N(C)CCOc1cnccc1-c1ccc(CN2CCN(CC)CC2=O)c(C)c1
InChIKey: JMIOWJADTBYGFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.56, ALogP 2.74, HBA 5, HBD 0, PSA 65.98, QED 0.57
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1nccn1C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: GTQHPBRGVRWFNB-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.63, ALogP 2.13, HBA 6, HBD 2, PSA 116.64, QED 0.31
Compound (SMILES): CCN(CC)CCCN1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc21
InChIKey: YARNWMFHCDWZGI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 560.74, ALogP 7.19, HBA 4, HBD 1, PSA 55.89, QED 0.22
Compound (SMILES): O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: RCXRKDSECTVFOM-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 557.48, ALogP 4.73, HBA 8, HBD 2, PSA 103.71, QED 0.41
Compound (SMILES): CCOc1cccnc1O[C@@H]1CCCN(c2ncc(C(=O)NC(C)(C)CO)cn2)C1
InChIKey: BKNOXVOVPZRCAI-MRXNPFEDSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in Sf9 insect cell membrane using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into triacylglycerol preincubated for 120 mins followed by substrate addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 415.49, ALogP 1.82, HBA 8, HBD 2, PSA 109.7, QED 0.67
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CC/C(=C\c3ccccn3)C2=O)cc1
InChIKey: CYCCXRDGUHAHQJ-QGOAFFKASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 416.46, ALogP 3.87, HBA 4, HBD 2, PSA 88.32, QED 0.49
Compound (SMILES): CC(C)(NC(=O)O[C@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
InChIKey: YFHRCLAKZBDRHN-INIZCTEOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.5, ALogP 4, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): Cc1cc(-c2ccc(C#N)c(C#N)c2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: HTYGZOFAPNFOOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 443.47, ALogP 5.19, HBA 8, HBD 2, PSA 144.43, QED 0.43
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: FCOGGRDTJHDYTB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1090.97
Compound (SMILES): CC(SCc1ccccc1)C(NC(=O)c1ccccc1)C(=O)O
InChIKey: QCEXTMFEHJRYKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.42, ALogP 3.19, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(N1CC2CCc3ccccc3C2C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: ZJYOGHBDGQAUID-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.88, ALogP 4.56, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3F)cc2F)c1=O
InChIKey: GDITWEWAMZUDAY-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 502.4, ALogP 2.5, HBA 9, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCCC2)C(=O)C32CC2)CC1
InChIKey: TYZPKLVAJOSAEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.55, ALogP 2.02, HBA 6, HBD 1, PSA 95.5, QED 0.8
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCc1ccc(Cl)cc1
InChIKey: ZFDLCRWMTXDSMU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 365.78, ALogP 3.95, HBA 5, HBD 1, PSA 96.1, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: FNQNEYRWYZWPEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 5.7, HBA 4, HBD 0, PSA 39.94, QED 0.4
Compound (SMILES): CCCC1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIKey: IMHMEFKERQOTPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 390.47, ALogP 1.45, HBA 7, HBD 2, PSA 121.52, QED 0.79
Compound (SMILES): Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(Cl)c1
InChIKey: FUPFZSXLRZEBDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of mGlu2 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells in presence of L-glutamate by luciferase based GloSensor cAMP Assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.9, ALogP 4.82, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C3=NCCCN3)cc2)cc1NC(=O)Nc1ccc(C2=NCCCN2)cc1
InChIKey: WLANHMFXPXFNQR-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 540.63, ALogP 4.46, HBA 7, HBD 6, PSA 140.27, QED 0.26
Compound (SMILES): COc1cc2nc(NCCCN3CCOCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: SSKYMUOQDBRVKO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.68, ALogP 3.86, HBA 9, HBD 2, PSA 84.01, QED 0.37
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: LZXGVKODYOTBED-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.45, ALogP 2.94, HBA 9, HBD 3, PSA 121.2, QED 0.45
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1F
InChIKey: DRCGWZHSZBQGBB-URXFXBBRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of full length Trypanosoma brucei rhodesiense rhodesain expressed in pichia pastoris using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by fluorometric enzyme assays
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 429.5, ALogP 3.81, HBA 3, HBD 2, PSA 81.99, QED 0.54
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: HCABRSGOYONOEJ-MDZDMXLPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 241.25, ALogP 3.73, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3cc(OC)ccc3C2=O)cc1
InChIKey: RCWXHDBGQZGVNI-XDHOZWIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as a substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 335.45, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCOC(=O)NCCCOc1cc(F)cc(OC)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIKey: ACYKUOCEYSQCNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human CHK1 expressed in baculovirus infected Sf9 insect cells using FAM-P10 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 455.45, ALogP 3.14, HBA 9, HBD 3, PSA 147.07, QED 0.39
Compound (SMILES): Fc1ccccc1-c1ccc(NC[C@@H]2CC23CCN(CC2CCOCC2)CC3)nn1
InChIKey: LNVDAQRWAWRQOW-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 410.54, ALogP 4.22, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QODYZKWZGTUWKT-WVRTZRCQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 = 81430 nM (pChEMBL 4.090000152587891)
Descriptors: MW 539.8, ALogP 7.99, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1cc(C(C)Nc2c(F)cccc2F)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: ZUNKKMHBYYHGSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 401.41, ALogP 3.78, HBA 6, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): [O-][n+]1c(-c2ccc(Br)cc2)nc2cc(F)ccn21
InChIKey: NGJONMBCBVRZOY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 308.11, ALogP 2.54, HBA 3, HBD 0, PSA 44.24, QED 0.51
Compound (SMILES): COCCO[C@H]1C[C@H](NC(=O)c2cc(-c3cncs3)cc3[nH]ccc23)C1
InChIKey: BIBWCAURLDZRGB-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.46, ALogP 3.22, HBA 5, HBD 2, PSA 76.24, QED 0.63
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(-c2ccccc2)o1)C(=O)NC1(C#N)CC1
InChIKey: ARNUDELAPAGENV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Cruzaine derived from epimastigotes of Trypanosoma cruzi Tul2 strain using Z-FR-AMC as substrate assessed as release of 7-amino-4-methylcoumarin by fluorimetry
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 365.43, ALogP 3.26, HBA 4, HBD 2, PSA 95.13, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)ncc4c3)cc2)CC1
InChIKey: MVVARPLRXXXQBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 536.66, ALogP 4.5, HBA 8, HBD 1, PSA 83.36, QED 0.34