lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DBNCGOHCYSORPG-BGBFCPIGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1139.33
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3ccc(F)cc3)coc2c1
InChIKey: UKGZGSGOSFAMLR-GORDUTHDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 296.3, ALogP 4.11, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc(O)cc2)cc1Br
InChIKey: JAKULGZNXXRGGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.19, ALogP 3.39, HBA 2, HBD 2, PSA 49.33, QED 0.91
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5cn(CC6CCCO6)nc5C4=O)c(F)c3)cccc2n1
InChIKey: ZGADKNLISPOUFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 463.49, ALogP 4.05, HBA 6, HBD 0, PSA 65.18, QED 0.45
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1ccnc(Cc2cccc(C(F)(F)F)c2)c1
InChIKey: OPZAUTROHLJDGN-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 397.4, ALogP 4.48, HBA 3, HBD 1, PSA 59.22, QED 0.71
Compound (SMILES): CC(=O)O[C@@H]1[C@H]2[C@H](O)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](O)C[C@@H](C)[C@@]13OC2(C)C
InChIKey: OADHMRCSACTLFY-RDBQYKJNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.55, ALogP 2.02, HBA 9, HBD 2, PSA 128.59, QED 0.48
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: QGOJFKKLWHNNFG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 613.7, ALogP 2.68, HBA 12, HBD 2, PSA 169.83, QED 0.29
Compound (SMILES): O=C(Nc1cncc(OCC2CCN(Cc3ccccc3F)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: YLNKOYUKDZZJOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 503.58, ALogP 4.51, HBA 6, HBD 2, PSA 96.45, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JFMKDAQSROWHEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.38, ALogP 2.08, HBA 4, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC1
InChIKey: YBQSIUJDCMFXJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 517.51, ALogP 3.49, HBA 5, HBD 1, PSA 89.33, QED 0.5
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCOCCOCCOCCn4cc(COCCOCCOCCOCCOCCOCCOCCCCCC[C@@H](C)C5CC[C@H]6[C@@H]7CC=C8C[C@@H](O)CC[C@]8(C)[C@H]7CC[C@]56C)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: WSQIWOALEHRQFM-UVQJTJEZSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1500.43
Compound (SMILES): CCCCc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: OSAZVWBWQBMRQS-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 353.37, ALogP 3.8, HBA 5, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CCCNC3)cccc21
InChIKey: IVKVXSWFWQQKLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 413.54, ALogP 2.85, HBA 6, HBD 2, PSA 72.36, QED 0.56
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(NCc2ccccc2)ncc1[N+](=O)[O-]
InChIKey: OYPPFXAOCGGLJP-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 432.51, ALogP 2.34, HBA 7, HBD 5, PSA 141.45, QED 0.15
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cc(C4CC4)nn3)C[C@@H]21
InChIKey: KTFQRISFBPLPSJ-UMHCODORSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 384.91, ALogP 4.21, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): c1cc(COc2ccc3ccccc3c2)cc(-c2nnn[nH]2)c1
InChIKey: RTERRDCCXVAZFJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 302.34, ALogP 3.6, HBA 4, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): CC(C)CNC(=O)CCCC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: OQCBGWGQHKLKSG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 3581.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.48, ALogP 2.87, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C[C@@H]1O
InChIKey: KIDRXSDFGBELIZ-MDZRGWNJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.53, ALogP 0.72, HBA 10, HBD 3, PSA 162.32, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(O)cc1O
InChIKey: AVILTHUBVNNBDQ-RQZCQDPDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 288.28, ALogP 2.39, HBA 4, HBD 3, PSA 81.92, QED 0.6
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2c(ccnc2F)C(N)=N1
InChIKey: RLVDCTMTAOERIM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.41, ALogP 3.06, HBA 6, HBD 2, PSA 117.05, QED 0.63
Compound (SMILES): Cc1nc([C@@H](CCN)NC(=O)C(=O)Nc2ccc(Cl)cc2)sc1CO
InChIKey: NLDSOZKOQLOHSS-GFCCVEGCSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 382.87, ALogP 1.74, HBA 6, HBD 4, PSA 117.34, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(OC)c2)C2CC2)cc1
InChIKey: AEVMGVUMZFUSEL-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 568.69, ALogP 3.28, HBA 7, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4C(=O)CN3CCS(=O)(=O)CC3)ncc2F)cn1
InChIKey: LWMFNMXXGFQOGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.58, ALogP 1.76, HBA 10, HBD 1, PSA 137.11, QED 0.49
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccncc43)C[C@@H]21
InChIKey: WDSIIFUJQDUEBF-WZAZPGKFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.91, ALogP 4.49, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cc1nn(-c2nc3ccccc3n2C)c(O)c1-c1ccccc1
InChIKey: HEBLICHHGVPXQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 304.35, ALogP 3.44, HBA 5, HBD 1, PSA 55.87, QED 0.62
Compound (SMILES): CCN(CCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(F)ccc1OC
InChIKey: OIXWMGVKJCJKNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.53, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)c1c2c(nn1-c1c[n+]([O-])ccn1)CC1CCC2O1
InChIKey: NNGPHOXMEIKZPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 2673 nM (pChEMBL 5.570000171661377)
Descriptors: MW 343.39, ALogP 1.21, HBA 6, HBD 1, PSA 95.98, QED 0.65
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCOc5ccc6c(c5)-c5c(c7c(n5CCc5ccccc5)CC(C)CC7=O)C6=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: WHLKSTGDSWRJKN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 794.95, ALogP 10.36, HBA 8, HBD 0, PSA 88.76, QED 0.1
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)(C)C)cc1
InChIKey: SNKTZQXUTDLHTJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 418.54, ALogP 5.61, HBA 6, HBD 1, PSA 64.59, QED 0.44
Compound (SMILES): COC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIKey: AOOLJWMGFCQRAB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 335.12
Compound (SMILES): COc1cc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)ccc1Cl
InChIKey: KZPLMVVYSJAJON-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 393.87, ALogP 4.13, HBA 4, HBD 1, PSA 68.45, QED 0.71
Compound (SMILES): O=C(NC1CCN(CCO)CC1)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIKey: XUPSGXHMYVSOPY-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.03, ALogP 4.35, HBA 5, HBD 2, PSA 68.7, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(OC(C)C)cc43)c(Cl)c2)nc1
InChIKey: JUOFOYJJKHPBHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 558.1, ALogP 4.69, HBA 7, HBD 1, PSA 97.83, QED 0.39
Compound (SMILES): Cc1c(Nc2ncc3cc(Cl)c(C4CCN(C5COC5)[C@@H](C)C4)cc3n2)cnn1C1CC1
InChIKey: HXLVMLOZXOSVAN-LBAUFKAWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of Kinase tracer 236 binding to GST-tagged truncated human LRRK2 G2019S (970 to 2527 residues) mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 < 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 452.99, ALogP 4.83, HBA 7, HBD 1, PSA 68.1, QED 0.6
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UWUFLRUKCINCJX-IHUJYYAPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 775.92, ALogP -0.48, HBA 10, HBD 11, PSA 292.85, QED 0.06
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1ccc(CNCCO)o1
InChIKey: ZTXFFIGMDWTBOM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.43, ALogP 3.78, HBA 5, HBD 2, PSA 63.86, QED 0.65
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](OC)CC2)n([C@@H](C)c2ccccc2)n1
InChIKey: OFEUPAMRIRCEGG-XIRDDKMYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.48, ALogP 2.54, HBA 5, HBD 2, PSA 85.25, QED 0.8
Compound (SMILES): COc1ccc(CCCC(=O)N[C@H]2C[C@@H](N=C=S)C2)cc1
InChIKey: ZODZAMBXXFKUEW-OKILXGFUSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 304.42, ALogP 2.77, HBA 4, HBD 1, PSA 50.69, QED 0.62
Compound (SMILES): O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: MQMVLFAEBALNCN-VQVSISRWSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1507.83
Compound (SMILES): Nc1ncc(-c2nn(CCCCCCC(=O)NO)c3ncnc(N)c23)cn1
InChIKey: FTMFOJJKVQNGNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.4, ALogP 0.9, HBA 10, HBD 4, PSA 170.75, QED 0.25
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: DHCWXFBJENWPOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 659.69, ALogP 4.27, HBA 10, HBD 1, PSA 131.66, QED 0.3
Compound (SMILES): Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C)C3)sc3nccc1c23
InChIKey: ALWVLSMEYFYJRT-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.62, ALogP 5.9, HBA 6, HBD 2, PSA 86.8, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccccc43)cs2)C[C@@H]1O
InChIKey: QJRYTABJLBDESL-LBXXQKFWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 529.64, ALogP 1.78, HBA 10, HBD 4, PSA 156.53, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
InChIKey: RNVLUCHCKZGJKL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.5, ALogP 3.57, HBA 5, HBD 2, PSA 108.99, QED 0.49
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3c[n+]([O-])ccn3)c3c2CC2CCC3O2)s1
InChIKey: INYYXSDNOHZGSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 384.47, ALogP 2.49, HBA 8, HBD 0, PSA 92.66, QED 0.5
Compound (SMILES): COc1ccc(OC)c(C(c2ccncc2)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1O
InChIKey: BUZHDFNUEKARTH-QRIPLOBPSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 429.52, ALogP 3.49, HBA 7, HBD 2, PSA 93.15, QED 0.73
Compound (SMILES): O=C(c1ncc(CNC2CCOCC2)s1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: QLOGTXDYCPEGCF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 419.55, ALogP 4.28, HBA 5, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): NC[C@H]1[C@@]2(CCCB(O)O)CCN[C@@]12C(=O)O
InChIKey: JUELFGPQUNTLPY-FXBDTBDDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 8784 nM (pChEMBL 5.059999942779541)
Descriptors: MW 242.08
Compound (SMILES): CCn1ncc2c(F)cc(-c3ccc(C(CC)(CC)c4ncn(C)n4)c(=O)[nH]3)cc21
InChIKey: LIDORYVGFOPUMV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 408.48, ALogP 3.79, HBA 6, HBD 1, PSA 81.39, QED 0.53
Compound (SMILES): c1ccc([C@H]2CCC[C@@H](CCN3CCN(c4ccccc4)CC3)O2)cc1
InChIKey: BEZXRTIXFCIASE-XZOQPEGZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by solid scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 350.51, ALogP 4.51, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(N[C@@H]3CCN(C)C3)c2)ncc1C(F)(F)F
InChIKey: KWIYKINGTJLFSI-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 119.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.39, ALogP 2.66, HBA 8, HBD 3, PSA 101.79, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3cccc(C#N)c3)CC2)ccc1O
InChIKey: OTXYKGJQYRLHRX-SOFGYWHQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 14730 nM (pChEMBL 4.829999923706055)
Descriptors: MW 377.44, ALogP 2.63, HBA 5, HBD 1, PSA 76.8, QED 0.81
Compound (SMILES): CNC(=O)c1cc2c(cc1F)C[C@]1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C(C)C
InChIKey: GYLMJPQITNEESX-HSZRJFAPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 504.51, ALogP 3.96, HBA 4, HBD 1, PSA 76.44, QED 0.51
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)[C@H]1CCC[C@H](N)C1)C(=O)NCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: OOFWFWGDGUEBJI-LNSINPSDSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 956.16, ALogP 3.54, HBA 10, HBD 11, PSA 281.91, QED 0.03
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3c(F)ccc(F)c3F)c2n1
InChIKey: DTKCWKCMUFQEST-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 345.74, ALogP 2.82, HBA 6, HBD 2, PSA 69.62, QED 0.43
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)Cc3cccc(C(F)(F)F)c3)c2C1=O
InChIKey: PMIWRDPLGVPSDI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 441.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 634.61, ALogP 3.9, HBA 6, HBD 2, PSA 128.88, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4ccc(C(F)(F)F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: SCZQISXOJRBBEO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 690.67, ALogP 6.97, HBA 8, HBD 2, PSA 137.4, QED 0.15
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(N4CCn5ccc(-c6cc(F)ccc6F)c54)ccnc3c2)cn1
InChIKey: TYKGIDMTUICHIP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 484.55, ALogP 5.56, HBA 6, HBD 0, PSA 42.12, QED 0.32
Compound (SMILES): Fc1cc(-c2ccc3c(c2)OCO3)ccc1CO[C@H]1C[C@@H](N=C=S)C1
InChIKey: KQGLLRHWAILNOI-IYBDPMFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 357.41, ALogP 4.37, HBA 5, HBD 0, PSA 40.05, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC1=C(C#N)C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: DEBONYYJRIZVEX-SFTDATJTSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to Trypanosoma brucei rhodesain
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 459.5, ALogP 2.66, HBA 6, HBD 3, PSA 136.36, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(CNc3ccc(C(=O)NO)cc3)n(-c3ccccc3)n2)cc1
InChIKey: PTAPHTPWYBPKRT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 163.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 415.45, ALogP 3.67, HBA 7, HBD 3, PSA 101.3, QED 0.31
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)c(C(=O)O)c2)c1=O
InChIKey: ZHSABQSZAJRCKE-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 430.89, ALogP 1.36, HBA 7, HBD 2, PSA 110.56, QED 0.69
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccc(C#N)c1
InChIKey: UYQDGSZLEYFTTB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 612.13, ALogP 6.34, HBA 7, HBD 2, PSA 101.84, QED 0.18
Compound (SMILES): Cc1c(NC(=O)CC2CCCN2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WIPNPZVGBZKVPK-DHDCSXOGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 368.41, ALogP 3.04, HBA 3, HBD 4, PSA 86.02, QED 0.63
Compound (SMILES): O=C(O)[C@H]1NC[C@@H]2COC[C@@]21CCCB(O)O
InChIKey: UKGHVARIKMTJCW-MRTMQBJTSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 243.07
Compound (SMILES): N#Cc1cc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)ccc1F
InChIKey: STIKDJZRQDGKKL-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 372.4, ALogP 3.48, HBA 4, HBD 1, PSA 83.01, QED 0.76
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3ncccc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: HYMHVNNHIASECU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type ABL1 (unknown origin) using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 454.56, ALogP 2.06, HBA 10, HBD 3, PSA 119.4, QED 0.49
Compound (SMILES): NC(=O)C1CN(S(=O)(=O)c2cccc3ccccc23)c2ccccc2O1
InChIKey: LTBIUKLICAJRMB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 368.41, ALogP 2.28, HBA 4, HBD 1, PSA 89.7, QED 0.77
Compound (SMILES): CCC[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: RSLQADYAPCRMLN-GFCCVEGCSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.34, ALogP 2.42, HBA 5, HBD 2, PSA 90.38, QED 0.85
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)OC(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HSEPOARQUIEBAT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 557.66, ALogP 5.09, HBA 9, HBD 2, PSA 112.16, QED 0.37
Compound (SMILES): CCCN(Cc1ccc(C(=O)NC)cn1)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIKey: AXLXSMCDMSEZGA-SVIALIIXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.55, ALogP 4.4, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): COc1cc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F
InChIKey: IAGADVCRVSDGGY-QIPRVMPFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 564.01, ALogP 6.01, HBA 5, HBD 1, PSA 93.14, QED 0.34
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1ccccc1
InChIKey: BTMKIQQZCXFALM-INDMIFKZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.43, ALogP 1.95, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[nH]1
InChIKey: OJRNEIVXJKJKOX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.95, ALogP 5.18, HBA 4, HBD 1, PSA 72.05, QED 0.63
Compound (SMILES): Cc1ccc(/C=C/c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H](CCC(=O)O)O3)cc1
InChIKey: NJBROQNPTRYNPU-CZQLGGELSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 531.55, ALogP 6.01, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1ccc(F)cc1
InChIKey: HWZUTTNSHOUAKW-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 279.27, ALogP 2.46, HBA 5, HBD 0, PSA 70.19, QED 0.46
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3cc(-c4ccc(OCCN5CCCC5)cc4)sc23)cc1)Nc1ccc(F)c(Cl)c1
InChIKey: SYNZWMSHVLBQBX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 602.13, ALogP 7.55, HBA 7, HBD 2, PSA 79.38, QED 0.17
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: RGXNECXVRZKGGH-UOXRKKOCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO cells assessed as inhibition of AITC-induced intracellular Ca2+ flux by fluorescence dye based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 609.5, ALogP 4.52, HBA 6, HBD 1, PSA 105.15, QED 0.41
Compound (SMILES): c1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccccc3)nn2)cc1
InChIKey: HMSMHWFPGOAYPC-ZWKOTPCHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 290.37, ALogP 2.91, HBA 4, HBD 1, PSA 42.74, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)NC1(c2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)cc2)CCC1
InChIKey: DVYLTQNOBBOPNC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.59, ALogP 7.22, HBA 6, HBD 2, PSA 106.34, QED 0.25
Compound (SMILES): Cn1cc(C(=O)Nc2cccc(Cl)c2)c(=O)c2ccccc21
InChIKey: YLTJMCDNULQBGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate measured for 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 312.76, ALogP 3.44, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)CCSC(N)=N3)c2)nc1
InChIKey: PZRNJYQTIQFCMR-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21 (DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu fluorogenic peptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.42, ALogP 2.96, HBA 6, HBD 2, PSA 104.16, QED 0.84
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc5ccc(Cl)cc5s4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: HTTGVWMJZYJQGD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 495, ALogP 5.94, HBA 7, HBD 0, PSA 70.42, QED 0.35
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)C(=O)C6)ncnc5c4)n3)ccc2nn1C
InChIKey: ZMTFZGPLNVXQCA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 507.6, ALogP 4.12, HBA 9, HBD 1, PSA 104.96, QED 0.38
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC(CO)c4cccc(C(F)(F)F)c4)n3)cc12
InChIKey: BDGFTFWHCLFPLU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 341.35 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.4, ALogP 4.49, HBA 5, HBD 3, PSA 86.72, QED 0.45
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)CO)n1
InChIKey: FOSKEENHXNOABQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.37, ALogP 0.89, HBA 9, HBD 2, PSA 119.98, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIKey: OLXWBUJYFIIWAY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.5, ALogP 4.04, HBA 5, HBD 2, PSA 77.15, QED 0.53
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4ocnc4c3)cccc21
InChIKey: DTGHFNOLOSNFKC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.49, ALogP 3.24, HBA 7, HBD 2, PSA 91.49, QED 0.47
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)c(C3=CCCCC3)c2[nH]1
InChIKey: SICSWXGNVRYPNT-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 assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 305.38, ALogP 3.96, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): CCc1cc(COc2ccc3ccccc3c2)nc(C(=O)O)c1
InChIKey: VHVDKYSLVIBSHL-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 307.35, ALogP 4.07, HBA 3, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): O=C(NCCc1cccnc1)Nc1ccc(Cl)cc1
InChIKey: VXWLJHVBXVYRKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.74, ALogP 3.1, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)C(O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)O)c1
InChIKey: GTVXRXBVDPTLON-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.38, ALogP 3.29, HBA 5, HBD 4, PSA 125.54, QED 0.51
Compound (SMILES): COc1ccc2occ(/C=C/c3ccc(OC)c(OC)c3)c(=O)c2c1
InChIKey: MTVUTCAEYXVAAF-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.36, ALogP 3.99, HBA 5, HBD 0, PSA 57.9, QED 0.7
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCN(c2ccc(CNCCO)cn2)C1=O
InChIKey: ZKFXMUHXEOWHHU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.53, ALogP 3.36, HBA 6, HBD 2, PSA 87.16, QED 0.53
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ncccc12)NC(=O)CCCN)C(N)=O
InChIKey: KIMREWDCHCOGSW-DTXPUJKBSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 16280 nM (pChEMBL 4.789999961853027)
Descriptors: MW 682.83, ALogP 1.35, HBA 7, HBD 9, PSA 246.99, QED 0.04
Compound (SMILES): COc1ccc(C(=O)CNc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: WGIUXWZEBSLPAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 919.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 320.37, ALogP 1.64, HBA 5, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): Cc1cc(C#CC=C2CCN(S(C)(=O)=O)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: RWORHZBWLIFYDX-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 assessed as inhibition of biotin-dUTP incorporation into cDNA measured after 1 hr by ELISA
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.62, ALogP 4.83, HBA 7, HBD 1, PSA 108.21, QED 0.49