lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: YKUKUFCYAVZWHM-RZCQQDKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 490.65, ALogP 1.26, HBA 5, HBD 3, PSA 124.68, QED 0.42
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ccc(C)nc3Cl)cc2F)c1=O
InChIKey: XUCDHBTYMAAFGN-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.86, ALogP 3.02, HBA 9, HBD 2, PSA 124.16, QED 0.36
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)NC1CCOC1)C2
InChIKey: BFBQNXDBCFYSQA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.49, ALogP 2.55, HBA 7, HBD 1, PSA 94.4, QED 0.64
Compound (SMILES): CC[N+](C)(CC)[C@@H]1C[C@H]1Oc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: XDAOTPVLMHRNED-OKULQAPRSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.47, ALogP 4.86, HBA 1, HBD 0, PSA 9.23, QED 0.52
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(P(=O)(O)O)cc2)NC(=O)c2csc(-c3ccccc3)n2)CC1
InChIKey: PQTUEJMNNHZZPE-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 600.63, ALogP 3.04, HBA 7, HBD 3, PSA 149.37, QED 0.24
Compound (SMILES): O=C(CCCC1C(=O)Nc2ccccc21)NCCCn1ccnc1
InChIKey: GTOCSDFESMHYTJ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 326.4, ALogP 2.3, HBA 4, HBD 2, PSA 76.02, QED 0.73
Compound (SMILES): O=C1NC(Nc2ccccc2)=NC1Cc1ccc2c(c1)OCO2
InChIKey: VXXMBELSQFPSMO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 309.32, ALogP 1.92, HBA 5, HBD 2, PSA 71.95, QED 0.91
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC(=O)N[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@H](CO)[C@@H](OC(=O)CCC(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIKey: BVQHFTBKQJSLHK-IGUCJQIZSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of LPS-stimulated TLR4 activation in HEK-Blue-hTLR4 cells assessed as reduction in SEAP release preincubated for 15 mins followed by LPS stimulation and measured after 16 hrs by microplate reader assay
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 838.09, ALogP 8.41, HBA 11, HBD 4, PSA 212.06, QED 0.02
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2ccc(Cl)c(Cl)c2)nn1
InChIKey: BTPBENYBEKUTRG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 606.54, ALogP 6.28, HBA 6, HBD 1, PSA 97.19, QED 0.2
Compound (SMILES): CCCC[N+](C)(CCCc1c[nH]c2ccccc12)CCC1CCCCCC1.[I-]
InChIKey: YKPRVECQXVOSDK-UHFFFAOYSA-M
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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 369.62, ALogP 6.71, HBA 0, HBD 1, PSA 15.79, QED 0.35
Compound (SMILES): CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: RFNXQWZAMUMUEX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to recombinant LIMK1 (330 to 637 residues) (unknown origin) expressed in baculovirus infected insect cells assessed as dissociation constant at 10 uM by isothermal titration calorimetry
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.52, ALogP 4.54, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): [11CH3]n1cc(Cc2ccc(OCF)c(-c3cccc(Cl)c3)n2)cn1
InChIKey: SXYFXGAQIMSPCY-BJUDXGSMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 331.78, ALogP 4.03, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): CCN(CC)CCSCC(=O)c1ccc2[nH]c3nccc(Cl)c3c2c1
InChIKey: VIBRVIBXGIWSMS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.93, ALogP 4.63, HBA 4, HBD 1, PSA 48.99, QED 0.46
Compound (SMILES): c1ccc(-c2nnc(Cc3cnc4ccccn34)nc2-c2ccccc2)cc1
InChIKey: YJDCXVXQSRMWJY-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 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.42, ALogP 4.44, HBA 5, HBD 0, PSA 55.97, QED 0.47
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CCC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RKCMKVSZGZVPIF-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 444.54, ALogP 3.32, HBA 6, HBD 2, PSA 105.62, QED 0.63
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(C)(C)F)cc2)CC1
InChIKey: KHZQEPUBCZALHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 446.54, ALogP 4.15, HBA 4, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(C)(CN)C2)c1
InChIKey: YEACCEDRWDFZPO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 437.47, ALogP 4.8, HBA 4, HBD 2, PSA 70.83, QED 0.48
Compound (SMILES): CC(C)[C@@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: QOQBHFRGNKZXKZ-UUIJZJDISA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 343.23
Compound (SMILES): C[C@@H](C(=O)Nc1cnc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1
InChIKey: UOCITXUZOXOHLH-WMLDXEAASA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Antagonist activity at human MRGPRX2 expressed in HEK293 cells co-expressing mouse Galpha15 assessed as inhibition of Cortistatin-14 induced Ca2+ mobilization preincubated for 30 mins followed by Cortistatin-14 addition by FLIPRtetra-calcium mobilization assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 491.45, ALogP 3.63, HBA 6, HBD 1, PSA 94.29, QED 0.32
Compound (SMILES): CCN1CCN(c2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: MJPUSTKHUHNRCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.41, ALogP 3.37, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2ccccc2)nn1
InChIKey: JRRKRVPHDPZFRL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 537.65, ALogP 4.97, HBA 6, HBD 1, PSA 97.19, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5cnccc5c4)ccc3C)cn2)c1
InChIKey: XXKYXXNDMNIKFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.59, ALogP 5.71, HBA 7, HBD 4, PSA 138, QED 0.18
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccn(CC#N)c(=O)c34)CC2)CC1
InChIKey: HGLZLKIEOLRRSD-UAPYVXQJSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 520.6, ALogP 1.9, HBA 12, HBD 2, PSA 146.23, QED 0.49
Compound (SMILES): CCNCc1ccc(-c2c3ncn(CC4(O)CCN(Cc5ccc(-c6ccco6)cc5Cl)CC4)c(=O)c3nn2C)cc1.Cl.Cl
InChIKey: ZTRBLOMIXBXWIB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 587.12, ALogP 4.85, HBA 9, HBD 2, PSA 101.35, QED 0.25
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccnn3C3CCCCO3)cc12
InChIKey: PRMHHBFFRBPFGO-FOEZPWHWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 494.6, ALogP 5.57, HBA 7, HBD 1, PSA 81.09, QED 0.35
Compound (SMILES): Cc1nc(C(N)CC(C)C)nc2ccc(-c3cnco3)cc12
InChIKey: CCLOQCQEJSONAI-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 296.37, ALogP 3.64, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): COc1cc(N2CCC3(CCNC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: XBWFEOXHBSXFLL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 541.04, ALogP 5.45, HBA 8, HBD 3, PSA 91.41, QED 0.34
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1cccc(Cl)c1N3
InChIKey: FEWQJSJTANJINR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VVORNPTYPFGYRF-QTICAQMXSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human nAChR alpha9alpha10 expressed in Xenopus laevis oocytes holding potential of -70 mV by voltage-clamp based electrophysiological method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1690.67
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C(F)(F)F)c1)OCCCCC(=O)NCCN(C)c1ccc3ncc(n3n1)C#C2
InChIKey: RUKTWERRDLRGTH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknown origin) expressed in Sf9 cells using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 702.78, ALogP 4.57, HBA 9, HBD 2, PSA 107.34, QED 0.3
Compound (SMILES): CCOC(=O)c1c[nH]c2c(C(=O)OCC)cccc2c1=O
InChIKey: APFSWCWNNDCXNX-UHFFFAOYSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Binding affinity to DC-SIGN ECD (66 to 404 residue) (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by STD reporter assay based NMR spectroscopy analysis
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 289.29, ALogP 1.88, HBA 5, HBD 1, PSA 85.46, QED 0.87
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccc(Cl)cc3)C2=O)cc1
InChIKey: BNRWGBIUSBNQKJ-XSFVSMFZSA-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 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.94, ALogP 5.52, HBA 3, HBD 2, PSA 75.43, QED 0.39
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)c(C)c1
InChIKey: SALMIPDLGBALHF-KRWDZBQOSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.19
Compound (SMILES): COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CN(C)C(=O)N3)c1
InChIKey: CDTFADOAPUZYTK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 389.43, ALogP 2.56, HBA 5, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: RRMKDTDKEQJZDZ-DNSZXJMNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 497.6, ALogP 2.29, HBA 10, HBD 4, PSA 134.78, QED 0.39
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(Sc5cnc(N6CCC7(CC6)Cc6ccccc6[C@H]7N)cn5)c(Cl)n4)ncc3F)cc2n1C(C)C
InChIKey: MURWJADXFXGPIX-UUWRZZSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 725.27, ALogP 8.24, HBA 11, HBD 2, PSA 123.56, QED 0.16
Compound (SMILES): O=C(O)c1cccc2c(=O)c3c(Cl)cccc3[nH]c12
InChIKey: BMGULOBUFVMMEN-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 273.68, ALogP 3.03, HBA 2, HBD 2, PSA 70.16, QED 0.67
Compound (SMILES): Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1
InChIKey: JXDSBLAFFOUPTJ-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 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 275.36, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CCOc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: XXZJICPIOMSRER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 535.53, ALogP 4.15, HBA 8, HBD 2, PSA 100.96, QED 0.35
Compound (SMILES): Nc1nc(Nc2ccc(Oc3cccc(Cl)c3)cc2)c2cc[nH]c2n1
InChIKey: LPNSEKRFFILAEC-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.8, ALogP 4.73, HBA 5, HBD 3, PSA 88.85, QED 0.49
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(c5ccccn5)CC4)cc3)oc12
InChIKey: VNWOJNLRTJFWRQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 525.57, ALogP 4.73, HBA 9, HBD 3, PSA 127.95, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3cc4c(=O)[nH]n(C(=O)c5ccc(S(N)(=O)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIKey: ZCNNRCNHSDCBOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 612.56, ALogP -1.64, HBA 12, HBD 4, PSA 264.18, QED 0.17
Compound (SMILES): NNC(=O)c1nc(NCCc2ccccc2)cc(-c2ccccc2)n1
InChIKey: KNRSRNVFUPTLOS-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.4, ALogP 2.4, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: REOVDRBXAOLCDP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed Escherichia coli BL21 in by malachite green dye based spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.36, ALogP 1.75, HBA 5, HBD 1, PSA 92.78, QED 0.91
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(-n6cccn6)cc5)CC4)nc3)CC2)cc1
InChIKey: RUVMWHOZYSQUPX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 601.71, ALogP 4.27, HBA 8, HBD 1, PSA 124.22, QED 0.3
Compound (SMILES): COc1ccc2ccc(=O)n(CCN[C@@H]3CC[C@@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIKey: VGAOCRUUELSAOE-NUJGCVRESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.52, ALogP 1.67, HBA 10, HBD 2, PSA 136.91, QED 0.51
Compound (SMILES): CCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIKey: MFWGVEDLBIPFGB-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.45, ALogP 4.47, HBA 6, HBD 1, PSA 86.73, QED 0.68
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2noc3ccccc23)cc1
InChIKey: PLIVETCICWRHCP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 280.28, ALogP 3.28, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: YVVFJIUJNGDJFV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 446.81, ALogP 6.23, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4cccc(C#N)c4)cc3Cl)c2=O)n[nH]c1=O
InChIKey: CMXFKVUUVQABSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 501.85, ALogP 4.32, HBA 7, HBD 1, PSA 105.7, QED 0.44
Compound (SMILES): O=C(Sc1ncccn1)c1ccc2ccccc2n1
InChIKey: PEKXORRZBWQMCT-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 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 267.31, ALogP 2.96, HBA 5, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)Nc3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: WZDTTXXDVNDPJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 494.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.15, QED 0.29
Compound (SMILES): COc1ccccc1-c1cnc2ccc(N3CC[C@H](N(C)C(=O)C(C)C)C3)nn12
InChIKey: NCWSKRFXEGDDKJ-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to AAK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 393.49, ALogP 3.1, HBA 6, HBD 0, PSA 62.97, QED 0.67
Compound (SMILES): CC1(C)C(=O)NC(=O)N1c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
InChIKey: KJWDPFORJGTEAM-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.681 nM (pChEMBL 9.170000076293945)
Descriptors: MW 424.46, ALogP 1.23, HBA 7, HBD 2, PSA 122.79, QED 0.71
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: KGPIBWMECOGVNE-MQTGOYKESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PD-L1 interaction preincubated with compound for 2 hrs followed by PD-1 protein addition and measured after 1.5 hrs by inhibitor screening ELISA assay pair kit method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1598.79
Compound (SMILES): CC(=O)SCCCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21
InChIKey: KDQDYPHWQXCLAL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.66, ALogP 6.04, HBA 4, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): CC(C)OC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: GSQFOJALZICZBW-GZTJUZNOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.71, ALogP 7.51, HBA 5, HBD 0, PSA 73.64, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c2=O)cc1
InChIKey: LFIZOZFFIDQLGK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 552.97, ALogP 3.12, HBA 9, HBD 2, PSA 129.89, QED 0.33
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C)c2)ccn1
InChIKey: FFTUIKFDUYMWTI-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(C(F)(F)F)ccc1Cl
InChIKey: RFQYJCHKHMSEOH-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 36930 nM (pChEMBL 4.429999828338623)
Descriptors: MW 460.26, ALogP 6.69, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): O=C(c1cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc2[nH]1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: JVHCIACLHILORV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 723.63, ALogP 7.39, HBA 9, HBD 1, PSA 122.5, QED 0.15
Compound (SMILES): O=C(c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1)N1CCCC1
InChIKey: NYOZPLFVFYJSSE-WPUBFDFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 529.57, ALogP 4.18, HBA 6, HBD 2, PSA 96.91, QED 0.4
Compound (SMILES): COC(=O)C1CCN(C(=O)C[C@H](NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)CC1
InChIKey: LEBIKKZYRBLOMD-CPCREDONSA-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 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 798.34, ALogP -0.2, HBA 10, HBD 5, PSA 204.58, QED 0.1
Compound (SMILES): CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)CC(F)(F)C2)c1
InChIKey: KBKIADQDXADPGR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination preincubated for 60 mins followed by kinase mix addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 602.65, ALogP 6.37, HBA 6, HBD 2, PSA 75.08, QED 0.28
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCC2)cc1
InChIKey: HTYAUVPWXCEUDN-LJQANCHMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 380.42, ALogP 3.05, HBA 3, HBD 2, PSA 85.23, QED 0.84
Compound (SMILES): Cc1cc(N2Nc3cc(O)ccc3-c3c2c2ccc(O)cc2oc3=O)ccc1OCCN1CCC=C(C(=O)O)C1
InChIKey: SISSMRYZIKZMPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 541.56, ALogP 4.75, HBA 9, HBD 4, PSA 135.71, QED 0.25
Compound (SMILES): O=C(O)c1cccc(CNC(=O)c2c(Cc3cccc(C(F)(F)F)c3)sc3c2CCOC3)c1
InChIKey: BAUOBGFGWYGDIL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.49, ALogP 5.06, HBA 4, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CN1C[C@H]2C[C@@H]1C[C@@H]2n1cc(Nc2nc(NC3(C)CC3)c3c(=O)n(CC(F)F)ccc3n2)cn1
InChIKey: JDHQUBOLROEDKO-UNEWFSDZSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.53, ALogP 3.23, HBA 9, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): O=c1[nH]c(Cl)c(CCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIKey: YVUBTMDDRYHPIQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.68, ALogP 2.52, HBA 2, HBD 2, PSA 65.72, QED 0.85
Compound (SMILES): Cc1cc([C@@H]2N[C@H](CO)Cc3ccc(Cl)cc32)ccc1Cl
InChIKey: VKBWPIGSPJAYMX-YOEHRIQHSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.24, ALogP 3.9, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CCn1c(-c2ccco2)nc2c(N)cc(OCCc3ccccc3)cc21
InChIKey: AWEDRMZNLRTNEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor expressed in CHO cells measured by radioligand binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 347.42, ALogP 4.52, HBA 5, HBD 1, PSA 66.21, QED 0.52
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)c(F)c1
InChIKey: MDEVZDLOHZOESS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 572.6, ALogP 8.08, HBA 5, HBD 2, PSA 53.18, QED 0.18
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2ccnc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: UDTHZKGBTHTWCM-GSLIJJQTSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.99, ALogP 5.2, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): CC(C)C(=O)n1cnc2c1C(C)(C)C1=C[C@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: NCWTULHIACDJEB-BYGLVFFLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 579.83, ALogP 5.65, HBA 6, HBD 1, PSA 84.66, QED 0.46
Compound (SMILES): O=C(C1CCC(F)(F)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: SZMLNRVSTUBLHZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 577.68, ALogP 7.33, HBA 7, HBD 0, PSA 98.15, QED 0.28
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccn5nc(N)nc5c4)ccc3C2=O)c1
InChIKey: FHQHKEKXIQCRRH-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 = 9970 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 3.02, HBA 7, HBD 1, PSA 94.98, QED 0.55
Compound (SMILES): Cn1cnc(COC(=O)N[C@H]2CCc3c(C(=O)Nc4ccc(F)c(Cl)c4)ccc(F)c32)n1
InChIKey: DMJDVZSGLNPLSS-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.86, ALogP 3.91, HBA 6, HBD 2, PSA 98.14, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(Oc2ccccc2)c1
InChIKey: JBYNUWUQUFFYKJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 345.16
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
InChIKey: HWBPESUHQMIXLB-JUPXILGHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Fluorescence Assay (FRET): SARS-CoV-2 3C-like (3CL) protease fluorescence assay (FRET): Recombinant SARS-CoV-2 3CL-protease was expressed and purified. TAMRA-SITSAVLQSGFRKMK-Dabcyl-OH peptide 3CLpro substrate was synthesized. Black, low volume, round-bottom, 384 well microplates were used. In a typical assay, 0.85 μL of test compound was dissolved in DMSO then incubated with SARS-CoV-2 3CL-protease (10 nM) in 10 μL assay buffer (50 mM HEPES [pH 7.5], 1 mM DTT, 0.01% BSA, 0.01% Triton-X 100) for 30 min at RT. Next, 10 μL of 3CL-protease substrate (40 μM) in assay buffer was added and the assays were monitored continuously for 1 h in an Envision multimode plate reader operating in fluorescence kinetics mode with excitation at 540 nm and emission at 580 nm at RT. No compound (DMSO only) and no enzyme controls were routinely included in each plate. All experiments were run in duplicate.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 463.54, ALogP 1.95, HBA 5, HBD 3, PSA 127.32, QED 0.6
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(CC(C)(C)O)c3)c2n1)c1cc(F)ccc1F
InChIKey: QDRQLCNXUVPVDD-CYBMUJFWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 412.44, ALogP 3.82, HBA 7, HBD 2, PSA 80.27, QED 0.5
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccc(F)cc2)cc1
InChIKey: GDFYDRCZPJLAKJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 557.09, ALogP 4.99, HBA 4, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)NC(CSCc1ccccc1)C(=O)O
InChIKey: QPJDYFJSCDMPOG-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 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 329.42, ALogP 2.73, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(O)CNC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZFEMYCBCXYXLHW-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1048.29
Compound (SMILES): Cc1cccc2nc(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)n(C)c12
InChIKey: RPEQWZQNDQOWBU-IBGZPJMESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.5, ALogP 4.16, HBA 6, HBD 1, PSA 83.76, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NCc1ccco1
InChIKey: UITALFSITOICNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Inhibition of TEV cleavage site-fused His6-tagged WNK1 (194 to 483 residues) (unknown origin) expressed in Rosetta (DE3) cells using GST-OSR1(314 to 344) peptide as substrate incubated for 2 hrs by kinase-glo luminescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.09, ALogP 4.06, HBA 6, HBD 1, PSA 102.45, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)CN3C(=O)C4CCCN4c4c(C)ccnc43)CC2)cc1
InChIKey: HMMWLYIBYTWLKQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist at KOR expressed in human U2OS cells measured by High content imaging based beta-arrestin translocation assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.62, ALogP 2.04, HBA 7, HBD 1, PSA 81.25, QED 0.57
Compound (SMILES): CCNC(=O)C(C)(O)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIKey: RDOBSVBMUCTXKO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 453.45, ALogP 2.75, HBA 6, HBD 4, PSA 116.24, QED 0.46
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1cc2ccccc2s1
InChIKey: MWPXPBFECIUESP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 322.41, ALogP 4.76, HBA 2, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: GTJTVOBMGAUNFW-IIGFPRLYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 760.89, ALogP 5.98, HBA 10, HBD 5, PSA 162.45, QED 0.06
Compound (SMILES): CC(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)n1cc(C(CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)nn1
InChIKey: FBRKNBDCHMICJR-JXGOAHEWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1477.8
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CC3CN(c4ncc(OCC5CCNCC5)cn4)CCO3)n2)cn1
InChIKey: NHZVEUDKERINQO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET in presence of ATP by HTRF assay
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 466.55, ALogP 0.72, HBA 11, HBD 1, PSA 112.22, QED 0.54
Compound (SMILES): CCN(CC)CC.O=C1CC(=O)N(c2cncc(-c3noc(=S)[nH]3)c2)c2ccc3ccccc3c2N1
InChIKey: KEFJILUBRMXQOY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 403.42, ALogP 3.95, HBA 6, HBD 2, PSA 104.12, QED 0.39
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCOCC4)nn23)c1
InChIKey: MLJLUKMKPWLQLP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 432.48, ALogP 2.71, HBA 8, HBD 1, PSA 95.57, QED 0.52
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1Cc2cnnn2CC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: JTPHQEDCKZKBKZ-SLJYAKFTSA-N
Target: Carbon storage regulator (SINGLE PROTEIN), Escherichia coli
UniProt: P69913
Assay: Inhibition of 5'-AGACAAGGAUGU[flc] mRNA binding to biotinylated His6-tagged Escherichia coli CsrA measured by fluorescence polarization assay
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 894.99, ALogP -2.59, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccccc1
InChIKey: JWLTUKVQKRCAJD-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 433.3, ALogP 2.66, HBA 3, HBD 3, PSA 95.5, QED 0.57