lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cnccc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: MNRBLXJYTDXJLF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.33, ALogP 4.63, HBA 9, HBD 0, PSA 91.11, QED 0.39
Compound (SMILES): Cc1cccc(Cn2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)c1
InChIKey: RSWZWFMTFKKEBB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 407.48, ALogP 4.09, HBA 6, HBD 1, PSA 97.59, QED 0.55
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)c(Cl)c3)nc(NCC3(N)CC3)nc21
InChIKey: MBBZSOXCOACIAC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.27, ALogP 3.32, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CCC1C2CC[C@]2(C)C(n3cnc([N+](=O)[O-])c3)=CCC12
InChIKey: NZZBIMZRJHZRAJ-QYKVARSSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.59, ALogP 4.79, HBA 7, HBD 1, PSA 115.84, QED 0.38
Compound (SMILES): CNCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: KJGAJLRVTIRINI-KRWDZBQOSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.47, ALogP 2.76, HBA 6, HBD 4, PSA 138.1, QED 0.33
Compound (SMILES): CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(C(C)C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: ALXLBLUVJLPNRA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 546.58, ALogP 5.02, HBA 9, HBD 0, PSA 87.3, QED 0.28
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCc1ccc(O)cc1
InChIKey: FXLXYHPXTJDPBM-RBSFLKMASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.35, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.56
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)C(=O)N(C3CCCC3)C4)nc2N1C1CCCC1
InChIKey: BECCYBZVBSCVDH-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 504.64, ALogP 4.63, HBA 7, HBD 1, PSA 90.9, QED 0.61
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC(C)(C)F)s1
InChIKey: YFVWREUJBMHILP-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 451.91, ALogP 4.34, HBA 8, HBD 1, PSA 99.12, QED 0.53
Compound (SMILES): O=C(NOCc1ccccc1)c1ccc2c(Br)cc(Br)c(O)c2n1
InChIKey: LGBOMUSLUSLDRJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 452.1, ALogP 4.33, HBA 4, HBD 2, PSA 71.45, QED 0.58
Compound (SMILES): Cn1nnc2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc21
InChIKey: LOTLBEUXZIPEGU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 312.29, ALogP 2.52, HBA 6, HBD 2, PSA 114.98, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)C(=O)C1CC1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: VGBONDZQWPRIGF-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.27
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3cccnc3C(F)(F)F)c(C)nc12
InChIKey: IXEKDELASHHSFD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.31, ALogP 5.14, HBA 7, HBD 2, PSA 110, QED 0.35
Compound (SMILES): c1coc(CNc2ncc(-c3cccc4[nH]ccc34)c3nncn23)c1
InChIKey: YEZMFYPPEXOVKY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 20.47 nM (pChEMBL 7.690000057220459)
Descriptors: MW 330.35, ALogP 3.48, HBA 6, HBD 2, PSA 84.04, QED 0.53
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: MEBWIBLSBZGQSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 580.09, ALogP 6.37, HBA 9, HBD 2, PSA 115.66, QED 0.2
Compound (SMILES): Cc1cc(CC(=O)O)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: DCCBLTIVTWKINM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 514.09, ALogP 5.79, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)NCCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
InChIKey: SLVFONSSAAMYJB-GMIOVBLFSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 694.67, ALogP -4.85, HBA 19, HBD 9, PSA 312.09, QED 0.09
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(NCc3ccc(Cl)cc3)n12
InChIKey: LDCQFIIRQDQNCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 328.83, ALogP 4.52, HBA 5, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(F)cc4)c3c2)cc1
InChIKey: NSIYIEYJQDOAED-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 417.49, ALogP 4.51, HBA 4, HBD 2, PSA 62.19, QED 0.49
Compound (SMILES): Cc1cc2cc(CNC(=O)N3CC4(CC(=O)c5cc(F)cc(F)c5O4)C3)ccc2[nH]1
InChIKey: CUKVZAWHRNNHFS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 411.41, ALogP 3.68, HBA 3, HBD 2, PSA 74.43, QED 0.68
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)CCCn1ncc(Cl)c1-2
InChIKey: IZNSHVDUSMSIOO-UFRBEDTPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 462.95, ALogP 4.36, HBA 5, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(N5CCOCC5)c4)C3)c2)CC1
InChIKey: VIPQKMXBZWEOFI-NRFANRHFSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 492.62, ALogP 2.16, HBA 7, HBD 1, PSA 81.25, QED 0.69
Compound (SMILES): N#Cc1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIKey: MNEKYKJSTRPKKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 305.34, ALogP 3.39, HBA 3, HBD 3, PSA 88.91, QED 0.67
Compound (SMILES): COc1ccc(OCc2c(C)noc2C)c(C(=O)NCCc2ccccc2)c1
InChIKey: HOGUDJPJHFFWJD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 3.85, HBA 5, HBD 1, PSA 73.59, QED 0.64
Compound (SMILES): CS(=O)(=O)c1sc(Oc2cccc(F)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: XPJRHBILPYHABO-NSHDSACASA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.37, ALogP 3.31, HBA 5, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): Cc1cccc(N)c1NC(=O)c1ccc([C@H](C)n2nc(-c3ccc(CN(C)C)cc3)ccc2=O)cc1
InChIKey: COGPKWVLIQJMMF-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 4.72, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): Cn1ncc2c(NCC3CCN(C(=O)c4ccccc4)CC3)nc(NCCN)nc21
InChIKey: JTIRSUQZQBTPNE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 408.51, ALogP 1.7, HBA 8, HBD 3, PSA 113.99, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(/N=N\c3ccccc3)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WBURXAMRGUFNDQ-SLWFVIGUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human Oxytocin receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 3496 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1095.32
Compound (SMILES): CN(C)c1ccc(/C=C/c2occc(=O)c2O)cc1
InChIKey: VISOARNDLJUEQB-VMPITWQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation
Measurement: IC50 = 47150 nM (pChEMBL 4.329999923706055)
Descriptors: MW 257.29, ALogP 2.58, HBA 4, HBD 1, PSA 53.68, QED 0.92
Compound (SMILES): O=C(c1ccccc1)c1cc(F)c(Nc2ncccc2C(=O)O)c(F)c1
InChIKey: JKMDEPZHKMYLDE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 354.31, ALogP 4.03, HBA 4, HBD 2, PSA 79.29, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2)CC1
InChIKey: IBKMMWYDEFTAQY-UGCAPWQASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 534.58, ALogP -0.18, HBA 13, HBD 4, PSA 172.71, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QRAVYZGLWKOSGY-SCFUHWHPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5-HT2B receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.82, ALogP 2.33, HBA 8, HBD 4, PSA 112.66, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cnc(N3CCC(C)(N)CC3)nc2N)cc1
InChIKey: HNNBWDUZJTVVPA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.43, ALogP 1.64, HBA 7, HBD 3, PSA 119.39, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIKey: KMWFMEFELIGUOZ-BFURGFOZSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1805.09
Compound (SMILES): Cc1ncccc1-c1cc2ncnc(Nc3ccc(C4CC4)cc3)c2s1
InChIKey: NSAVQHDZIYWIMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.47, ALogP 5.68, HBA 5, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)C3CCCCC3)nc21
InChIKey: XIJYGUPTPBKWGE-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.5, ALogP 2.89, HBA 7, HBD 3, PSA 93.68, QED 0.77
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: FJMFYJHRMITYEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1063.18
Compound (SMILES): Cl.N[C@@H]1c2ccccc2OC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: KUCHDGPGTYZETK-VZYDHVRKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 454.54, ALogP 3.22, HBA 8, HBD 2, PSA 109.08, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: FSQOTUCVHJYTOG-YNYYLOTFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1437.79
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: FMAQUTNXWDSUCP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.66, ALogP 4.31, HBA 6, HBD 2, PSA 65.04, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3sccn3c2NC(C)(C)CC(C)(C)C)cc1O
InChIKey: GDVSWQKAZQSAPH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.52, ALogP 5.4, HBA 6, HBD 2, PSA 58.79, QED 0.63
Compound (SMILES): Nc1cc(Br)c(Br)cc1NC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1
InChIKey: LNTNRQGRHMTDKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 634.24, ALogP 5.55, HBA 5, HBD 5, PSA 142, QED 0.18
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)c2)CC1
InChIKey: PCGZZWUHYPFVKN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 590.79, ALogP 4.61, HBA 8, HBD 2, PSA 99.69, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: OKPHYDPCSJMMNI-CVJGSSSWSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1775.97
Compound (SMILES): CNCCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
InChIKey: VZXFRRQNTDJGNI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.56, ALogP 3.73, HBA 6, HBD 4, PSA 73.9, QED 0.41
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccccc4Cl)c3Cl)CC2=O)CCO1
InChIKey: XGSAUMZVUYDWGO-NPGVVQFXSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum Plasmepsin X using Dabcyl-GSMLEVENDAEG-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every 2 mins for 30 mins by FRET assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.38, ALogP 5.2, HBA 3, HBD 2, PSA 65.42, QED 0.68
Compound (SMILES): COc1cccc(-c2nc(CNc3cn[nH]c3)ccc2OC(F)F)c1
InChIKey: IPARXJQGFCTRSP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.34, ALogP 3.69, HBA 5, HBD 2, PSA 72.06, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccc(F)cc1
InChIKey: FPGDZSKGXGIHAU-ONEGZZNKSA-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 assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 576.68, ALogP 6.4, HBA 7, HBD 2, PSA 117.16, QED 0.22
Compound (SMILES): CN(C)CCOc1cc(-c2nc(N)nc3sc(C(=O)NCC(F)(F)F)cc23)c(Cl)cc1Cl
InChIKey: GOIRFNSVGDYOAQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal human Hsp90-alpha ATP binding domain (2 to 236 residues) overexpressed in HEK293T cell lysate by fluorescence polarization assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 508.35, ALogP 4.48, HBA 7, HBD 2, PSA 93.37, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1
InChIKey: LMEURFSIHPOQNR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.94, ALogP 4.94, HBA 7, HBD 1, PSA 65.38, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/c2ccccc2Cl)nc1
InChIKey: CXJMXZLPILDEMJ-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](n4ccnc4C(C)O)CC3)cc2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: BOJZTCLQTZXQSX-YGXOWLSWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length his-tagged IRAK4 expressed in insect cells using KKARFSRFAGSSPSQSSMVAR as peptide substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by LC-MS/MS analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 490.56, ALogP 3.6, HBA 9, HBD 2, PSA 116.2, QED 0.43
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: YZZLNBREOFZDCQ-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.34, ALogP 2.07, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Fc1ccc(C(CCn2ccnc2)c2ccccc2)cc1
InChIKey: CLAPMTFFVZNBIM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5000.35 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.35, ALogP 4.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3ccc(Cl)nc23)cn1
InChIKey: AJFGDWLYDOMFCA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 440.98, ALogP 4.85, HBA 6, HBD 2, PSA 83.04, QED 0.44
Compound (SMILES): O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N2
InChIKey: RKSORIGFRQYENG-VDDIYKPWSA-N
Target: SH3 and multiple ankyrin repeat domains protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q4ACU6
Assay: Binding affinity to His-tagged murine Shank3 PDZ domain assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 259.26, ALogP 1.92, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cccc(C#N)c1
InChIKey: IUQFOTOMLHSZIN-KPKJPENVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 226.24, ALogP 2.03, HBA 4, HBD 0, PSA 73.88, QED 0.45
Compound (SMILES): COc1nnc(NC(=O)c2cnc(CN3CC(OC)C3)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: NMLBDTRRGQZGEX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.95, ALogP 2.75, HBA 10, HBD 1, PSA 111.59, QED 0.49
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cccc4nc(N)c(Br)cc34)cccc2n1
InChIKey: VZCJYOWQFJTNEI-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 469.34, ALogP 4.18, HBA 7, HBD 2, PSA 105.51, QED 0.37
Compound (SMILES): COc1cccc(CC(NC(=O)CNCc2ccccc2)C(=O)O)c1I
InChIKey: OHGSQUXSIYRWEM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.29, ALogP 2.2, HBA 4, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)NC(CCCNC(=N)CCl)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: OANJWIVLLOAGEG-CMKWXQENSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 expressed in Escherichia coli DE3 cells using AcH4-21 as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2166.96
Compound (SMILES): Cn1ncc2c(Nc3ccc(N4CCCC4=O)cc3)ncnc21
InChIKey: ZHAJXECAQRMDGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.35, ALogP 2.23, HBA 6, HBD 1, PSA 75.94, QED 0.8
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/SC(Nc3cccc(OC)c3)=C(C(=O)NCCN)C2=O)c1C
InChIKey: FMPXTKOFYZZIHM-CJLVFECKSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of his6-tagged full length human RNase L expressed in insect cells incubated for 30 min by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 554.72, ALogP 2.77, HBA 8, HBD 5, PSA 141.58, QED 0.19
Compound (SMILES): Cc1nc(N2CCC3(CC2)Cc2nc(O)ccc2[C@H]3N)c2ccnn2c1-c1cccc(F)c1F
InChIKey: YPAIQYUKPJORDA-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length N-terminal his6-tagged human recombinant SHP2 phosphatase activity using DiFMUP as substrate incubated for 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.5, ALogP 3.93, HBA 7, HBD 2, PSA 92.57, QED 0.47
Compound (SMILES): CCn1ccc(Nc2ncc3c(N)cc(-c4cnc5c(c4C)NCCO5)cc3n2)n1
InChIKey: COOKVABLJWVLSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 402.46, ALogP 3.35, HBA 9, HBD 3, PSA 115.8, QED 0.45
Compound (SMILES): COC(=O)CS(=O)(=O)N1CCc2cc(OCc3ccc(OC(C)C)c(C#N)c3)ccc2C1
InChIKey: PRYHZAYWSXVTRT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 278.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 458.54, ALogP 2.79, HBA 7, HBD 0, PSA 105.93, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3cnc(OCCCN4CCCCC4)cc3F)cc2n1
InChIKey: FGYQNCONIALENW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.59, ALogP 4.64, HBA 6, HBD 1, PSA 83.48, QED 0.47
Compound (SMILES): C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1nc(C[C@@H](C)[C@H]2OC(=O)c3c(ccc(C)c3O)[C@@H]2O)co1
InChIKey: CIWQMSHQAVWNOO-HBGATTSMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 590.72, ALogP 6, HBA 8, HBD 2, PSA 122.33, QED 0.07
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C(=O)O)c4)nc32)cc1
InChIKey: NIMULALVZAOMAE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.37, ALogP 1.88, HBA 6, HBD 3, PSA 143.96, QED 0.49
Compound (SMILES): Cc1ccc(C2=C(n3ccnc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: VBCCQMFRUOUCBZ-DEOSSOPVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 523.48, ALogP 6.26, HBA 4, HBD 1, PSA 56.15, QED 0.29
Compound (SMILES): CC(=O)N1CCN(Cc2cccc(Nc3ncc4ccn(CCCNC(=O)C5CCC5)c4n3)c2)CC1
InChIKey: QVADRMQCYNOPPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 in human THP1-Blue ISG cells by measuring SEAP gene expression incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 566.3 nM (pChEMBL 6.25)
Descriptors: MW 489.62, ALogP 3.15, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCc2ccc(C(=O)N3CCCCC3)cc2)s1
InChIKey: FTDIXCDMTHPLMY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.57, ALogP 4.13, HBA 5, HBD 1, PSA 75.19, QED 0.61
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC3CC3)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC4CC4)cc3Cl)ncnc12
InChIKey: PLRYSLQWVBNWMX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 390.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 887.87, ALogP 11.69, HBA 10, HBD 2, PSA 134.34, QED 0.09
Compound (SMILES): CCCN1CCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: AZASRRIQYBSWGO-XZWHSSHBSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 559.71, ALogP 4.17, HBA 6, HBD 3, PSA 100.13, QED 0.38
Compound (SMILES): COC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2ccc(CCCc3cc[n+](C)cc3)cc12.[I-]
InChIKey: ZERFUTFKONRLOB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 443.52, ALogP 3.97, HBA 5, HBD 0, PSA 60.89, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc(NC[C@H](N)c3ccccc3)nc3c2cnn3C)cc1
InChIKey: LADXCDOVFHLICJ-SFHVURJKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 389.46, ALogP 3.23, HBA 8, HBD 3, PSA 102.91, QED 0.45
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCCCN3CCOCC3)c2)oc2cc(O)cc(O)c12
InChIKey: IRGCXFYSOOWWAY-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 429.43, ALogP 2.38, HBA 9, HBD 4, PSA 132.83, QED 0.44
Compound (SMILES): O=c1ccccn1-c1cccc(CN[C@H]2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: ZFENNUACILVUDK-SFTDATJTSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 413.53, ALogP 4.23, HBA 5, HBD 3, PSA 74.74, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(Nc2nc(Cl)nc3c(C4=CCCCC4)csc23)cc1)N1CCCC1
InChIKey: JGWLHUWICZHMGD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.04, ALogP 5.83, HBA 6, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2cnn3C2CCCC2)c(=O)[nH]1
InChIKey: DMTDWHKQZPDLDR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.6, ALogP 4.23, HBA 6, HBD 3, PSA 117.57, QED 0.33
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
InChIKey: HOZVXORIADGNTM-IYUQQWMQSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Induction of ePL tagged degradation of CaMKK2 (unknown origin) expressed in HEK292T cells incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 903.16, ALogP 9, HBA 10, HBD 4, PSA 183.94, QED 0.06
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1cccnc1)C2=O
InChIKey: FSURPOBTVZYLSS-NTEUORMPSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: NLFXZOJMKTYTIY-ZDUSSCGKSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.47, ALogP 2.88, HBA 7, HBD 2, PSA 104.81, QED 0.82
Compound (SMILES): Nc1nn(-c2ccc3c(c2)OCO3)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: UWPDZEXXXPPOPC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 396.36, ALogP 0.63, HBA 9, HBD 4, PSA 153.62, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIKey: BOSBGEWXZAQVKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 579.73, ALogP 5.82, HBA 9, HBD 2, PSA 105.04, QED 0.21
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(C3CCOCC3)o2)C1
InChIKey: OJKBQPOKCBGKQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 554.58, ALogP 4.05, HBA 8, HBD 1, PSA 119.14, QED 0.35
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc2c(cnn2-c2ccccc2)c1
InChIKey: JPCGYKOXEVASLE-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 526.5, ALogP 5.05, HBA 6, HBD 2, PSA 112.81, QED 0.33
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cncc(F)c2)CC1)c1c(F)cccc1Cl
InChIKey: SHLXKLRKRSHNGV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 528.96, ALogP 5.42, HBA 6, HBD 1, PSA 67.35, QED 0.4
Compound (SMILES): N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1
InChIKey: NIZOKTIWSFNXCV-NFBCFJMWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 438.53, ALogP 2.49, HBA 5, HBD 2, PSA 111.53, QED 0.71
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCOC2)s1
InChIKey: BVNQCBRXRSHJSG-GFCCVEGCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 445.48, ALogP 3.18, HBA 9, HBD 1, PSA 108.35, QED 0.62
Compound (SMILES): COCCNc1ccc(-c2cc(C(=O)O)nc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: RTFYHOUUOMCFPT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 402.45, ALogP 4.15, HBA 6, HBD 2, PSA 89.27, QED 0.45
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2C(=O)OC)o1
InChIKey: XUTMVZWCRVDVSP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 600.64, ALogP 3.86, HBA 12, HBD 3, PSA 181.42, QED 0.14
Compound (SMILES): c1cc(Oc2ccc3c(c2)CNCC3)c2c(-c3ccncc3)c[nH]c2c1
InChIKey: RUMSCUXIQBVANH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding affinity to ROCK1 (unknown origin) assessed as inhibition constant
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 341.41, ALogP 4.67, HBA 3, HBD 2, PSA 49.94, QED 0.57
Compound (SMILES): Fc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: YMHFGWCDFRAHLI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 430.49, ALogP 3.55, HBA 7, HBD 2, PSA 88.72, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1
InChIKey: MQQINZDUKHAUGJ-LNLFQRSKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 452.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 493.62, ALogP 0.32, HBA 8, HBD 4, PSA 161.1, QED 0.27
Compound (SMILES): COCCOc1ccc(Cl)cc1CN(C(=O)c1cc2ccccc2o1)C1Cc2ccc(S(=O)(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2C1
InChIKey: LXYCXJATSYNLOO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 711.28, ALogP 7.7, HBA 6, HBD 1, PSA 98.08, QED 0.14
Compound (SMILES): CN=S(C)(=O)c1cncc(-c2ccc(N[C@H](C)c3ccc(F)cc3)nc2)c1
InChIKey: HFPWUODXGUHTQZ-VPTPNUDRSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 384.48, ALogP 4.54, HBA 5, HBD 1, PSA 67.24, QED 0.7
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)OCc3ccccc3)c(O)ccc12
InChIKey: JASPSHNUZUKXPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 17180 nM (pChEMBL 4.760000228881836)
Descriptors: MW 325.32, ALogP 3.56, HBA 5, HBD 2, PSA 88.77, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)CN(Cc1ccc2ccccc2c1)Cc1ccco1
InChIKey: NQCLJWAIBRCCOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 384.48, ALogP 5.38, HBA 3, HBD 1, PSA 45.48, QED 0.47