lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(-c2cccc3c2sc2ccccc23)cc1O
InChIKey: OVEYXZMVSHHINQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 292.36, ALogP 5.13, HBA 3, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): CCNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1.O=C[O-]
InChIKey: OHGMFANFHORPME-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.48, ALogP 2.76, HBA 6, HBD 2, PSA 88.34, QED 0.46
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccccc4Cl)o3)[C@H]2SC1
InChIKey: DPAGDWSDURXUPU-OXQOHEQNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.9, ALogP 3.05, HBA 6, HBD 2, PSA 109.08, QED 0.61
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: PQAJMNITAQGSCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): CC(C)(C)n1nc(-c2nc3c(Cl)cccc3[nH]2)cc1-c1ccco1
InChIKey: BUUQHQWDSLWMCJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 93.46 nM (pChEMBL 7.03000020980835)
Descriptors: MW 340.81, ALogP 5.09, HBA 4, HBD 1, PSA 59.64, QED 0.55
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: HDGYSKKTWNREMX-VIFPVBQESA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): N#Cc1ccc(Oc2ccccc2NCc2ccc(OCCCn3ccnc3)cc2)cc1
InChIKey: XJPFUCROCJCXHV-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 424.5, ALogP 5.63, HBA 6, HBD 1, PSA 72.1, QED 0.33
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccc(OCCO)cc1-c1ccc(F)cc12
InChIKey: BZMLWPDMEINNJJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.3, ALogP 1.26, HBA 4, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@@H]5C(=O)NC(=O)[C@H]5C(=O)[C@H]2[C@@H]43)[C@H]1C
InChIKey: UKJXAQYJWFBJPH-QNGHTMOBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 527.71, ALogP 5.54, HBA 4, HBD 1, PSA 72.47, QED 0.27
Compound (SMILES): C=CC(=O)NC12CC(COc3cccc(C(F)(F)F)c3)(C1)C2
InChIKey: DFMNJEVDHUYCRR-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 mediated gene transcription in human MCF7 cells incubated overnight by luciferase reporter assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 311.3, ALogP 3.31, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): N#C/N=C(\NCCCCCCC(=O)N(Cc1ccco1)C1CCCC1)Nc1ccncc1
InChIKey: ATRLGQHJHYSZGQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full-length recombinant human NAMPT (2 to 491 residues) expressed in Escherichia coli using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence based assay
Measurement: IC50 = 12.45 nM (pChEMBL 7.909999847412109)
Descriptors: MW 436.56, ALogP 4.44, HBA 5, HBD 2, PSA 106.55, QED 0.23
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)c(O)c2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21
InChIKey: JZOWIOVOZVPXCJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by ADP-glo analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 713.65, ALogP 3.91, HBA 13, HBD 10, PSA 241.37, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: AMRDEKYBJXNLRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 563.63, ALogP 5.86, HBA 9, HBD 2, PSA 115.66, QED 0.22
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1cccc(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)c1
InChIKey: GJNQDXBEWZRXKJ-SANMLTNESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 682.74, ALogP 2.28, HBA 12, HBD 3, PSA 184.23, QED 0.17
Compound (SMILES): O=C(O)c1nccn1CCc1ccccn1
InChIKey: XAYQXGSPVFHWHG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 18890 nM (pChEMBL 4.71999979019165)
Descriptors: MW 217.23, ALogP 1.22, HBA 4, HBD 1, PSA 68.01, QED 0.84
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)ncc1Cl
InChIKey: PQGCPYDDUWGCFG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 569.05, ALogP 4.8, HBA 8, HBD 2, PSA 99.69, QED 0.39
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccccn4)sc23)c(F)c1
InChIKey: LYOMJFNMMYKWIC-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 596.62, ALogP 7.23, HBA 8, HBD 1, PSA 95.34, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: XSVYHGUITLPVEA-XSTSSERXSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to his sumo tagged N-terminal WDR5 (23 to 483 residues) (unknown origin) incubated for 3 hrs by HTRF binding assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1017.16
Compound (SMILES): COc1ccc2c(Cn3cnnc3)cc(=O)oc2c1
InChIKey: CKQGVQVAAIZHDN-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 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 257.25, ALogP 1.44, HBA 6, HBD 0, PSA 70.15, QED 0.66
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)N(C)Cc1ccc2ccccc2c1
InChIKey: LOEYVBUZQIWVEE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 596.69, ALogP 4.06, HBA 9, HBD 3, PSA 149.4, QED 0.18
Compound (SMILES): O=C(CC(=O)C(F)(F)F)c1ccc(F)cc1
InChIKey: KEZLARPKXOHKJS-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 234.15, ALogP 2.53, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CC/C(=C\CO)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: JHMOLSMWYHOGDM-WBOGTDJTSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 506.86, ALogP 5.47, HBA 4, HBD 3, PSA 87.66, QED 0.33
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3F)ccc21
InChIKey: NQHMQCFIISRAOE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.28, ALogP 2.48, HBA 3, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC/C(=N\O)[C@@]2(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: OKRYVJUQJJNVGC-IIOCQQIUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Zika virus
UniProt: Q32ZE1
Assay: Inhibition of ZIKV NS5 MTase activity assessed as methyltransferase reaction using capped RNA substrate pre-incubated for 2.5 hrs followed by enzyme addition measured after 1 hrs by luminometer
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 583.85
Compound (SMILES): COc1cccc([C@H]2[C@H](C(=O)Nc3ccc(C(=O)O)cc3OC)N[C@@H](CC(C)(C)C)[C@]2(CN)c2ccc(Cl)cc2F)c1
InChIKey: NBYBNLXKIUYRBI-PJGOFDOSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 598.12, ALogP 5.59, HBA 6, HBD 4, PSA 122.91, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: UOSRFARATSQWJO-IOTRMSRUSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 561.63, ALogP 1.34, HBA 8, HBD 5, PSA 180.36, QED 0.22
Compound (SMILES): Clc1ccc(C(c2cc3ccccc3o2)n2cnnn2)c(Cl)c1
InChIKey: SWDNKPKPCBOCOF-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 = 51999.6 nM (pChEMBL 4.28000020980835)
Descriptors: MW 345.19, ALogP 4.36, HBA 5, HBD 0, PSA 56.74, QED 0.55
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccccc5)c4)C3)c2)CC1
InChIKey: OPBKXAFVGNRNEN-DEOSSOPVSA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 483.62, ALogP 3.99, HBA 5, HBD 1, PSA 68.78, QED 0.59
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cccnc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: SFFXMFHMFBPBBS-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 461.33, ALogP 4.63, HBA 9, HBD 0, PSA 91.11, QED 0.36
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4cc(-c5cccc(-c6ccccc6)c5)ccc4o3)c1)C2=O
InChIKey: WUKJVNZIZOIKOJ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 536.54, ALogP 7.33, HBA 5, HBD 1, PSA 100.71, QED 0.23
Compound (SMILES): C[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccc2ccccc12
InChIKey: SEPHGMGFFNMVBA-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 356.4, ALogP 3.79, HBA 4, HBD 1, PSA 89.31, QED 0.56
Compound (SMILES): Cl.OC[C@H]1N[C@H](CCCCCCCc2ccc(F)cc2)[C@@H](O)[C@@H]1O
InChIKey: SJGJIHZHWWWJHR-URRBJENISA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 325.42, ALogP 1.76, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): COC(=O)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: HTMPMXJFMOUCOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.44, ALogP 0.33, HBA 7, HBD 1, PSA 121.78, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NC)cc1)n2CCC(C)C
InChIKey: LDECOMYHPDABAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 450.58, ALogP 4.87, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cccc(-c2ccc(C(=O)OC)cc2)c1.Cl
InChIKey: QXYNUUITSJMBDO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 362.43, ALogP 3.25, HBA 6, HBD 2, PSA 104.12, QED 0.68
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)Cc1ccccc1
InChIKey: FRPGBGWSLAGPND-ZDLGFXPLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): O=C(CN1CCc2c(oc3cc4c(cc23)OCO4)C1)Nc1ccc(C(=O)NO)cc1
InChIKey: AVWLUSCXULPDKP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 409.4, ALogP 2.28, HBA 7, HBD 3, PSA 113.27, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(C(=O)CCC(=O)O)C3)cc1C#N
InChIKey: BBEGFORYIXPHRY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 422.48, ALogP 3.67, HBA 5, HBD 1, PSA 99.86, QED 0.7
Compound (SMILES): C[C@H]1CC(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: MWKQYEXUIAHUAU-ZXGHGTNSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (850 to end residues) using biotinylated TK substrate in presence of [33P]ATP
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 309.37, ALogP 2.29, HBA 5, HBD 1, PSA 85.67, QED 0.94
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2CC1COC1
InChIKey: IQIGWZLZUMNRAB-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.44, ALogP 0.68, HBA 8, HBD 1, PSA 99.73, QED 0.7
Compound (SMILES): c1ccc(CCCN2CCC3(CCN(c4ccccc4)C3)C2)cc1
InChIKey: BVYWXPKNCBAMFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 320.48, ALogP 4.22, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1cccc(C(F)(F)F)n1
InChIKey: KFIZYQCVHYMKCR-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 541.29, ALogP 5.57, HBA 6, HBD 2, PSA 97.11, QED 0.33
Compound (SMILES): CCCCCCCNc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CFBCLHYJCFDNEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 922.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 368.57, ALogP 5.77, HBA 2, HBD 2, PSA 41.13, QED 0.54
Compound (SMILES): O=C(O)c1[nH]c2c(=O)oc3cc(O)c(O)cc3c2c1-c1ccc(O)c(O)c1
InChIKey: XULRUGHAJIARIV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by ADP-glo analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.29, ALogP 2.46, HBA 7, HBD 6, PSA 164.22, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccncc1
InChIKey: UOGSAFSZYWLYTK-ROUUACIJSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.45, ALogP 2.43, HBA 8, HBD 4, PSA 140.42, QED 0.35
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2C[C@@](C)(c3ccccc3)CC2=O)C2(CCCC2)C1
InChIKey: RCHFABFPBSXRDY-QGXKGNFASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 494.72, ALogP 5.31, HBA 3, HBD 1, PSA 60.85, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccc3occc(=O)c3c2)cc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: GBURKDOCNFANKK-XDHUDOTRSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.52, ALogP 3.62, HBA 5, HBD 2, PSA 116.92, QED 0.4
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: NBHYPBDUODSQHJ-DTPUHQDNSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 544.69, ALogP 3.6, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1
InChIKey: IZMCUINTVDMYCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.32, ALogP 5.4, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](NC(C)=O)Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC1=O
InChIKey: JGTIBGNFPADAFI-VABKMULXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.56, ALogP 2.53, HBA 5, HBD 4, PSA 125.63, QED 0.46
Compound (SMILES): N#Cc1sc(-c2ccc(C(=O)O)c(O)c2)c2c1CCC(F)(F)C2
InChIKey: UTTXOYFICPSQLS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate by spectrophotometric analysis
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 335.33, ALogP 3.81, HBA 4, HBD 2, PSA 81.32, QED 0.87
Compound (SMILES): O=C(NCc1cn2cc(CNCc3cccc(F)c3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: CJWQUAYIVLJDKN-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 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.48, ALogP 2.7, HBA 7, HBD 2, PSA 92.8, QED 0.39
Compound (SMILES): CC(=O)CC(=O)C1CC(NC(C)=O)CCC1=O
InChIKey: UUTBUTVPZCWQOX-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) using TMB as substrate incubated for 90 mins
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 239.27, ALogP 0.41, HBA 4, HBD 1, PSA 80.31, QED 0.72
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@H]1[C@H](c2cccc(F)c2F)[C@]2(CNc3cc(Cl)ccc32)[C@H](CC(C)(C)C)N1C
InChIKey: ITYKWNHAABEFLF-ULWUHOHFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.09, ALogP 6.53, HBA 5, HBD 3, PSA 90.9, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: ISLJYZQLFONTDY-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.38, ALogP 3.03, HBA 5, HBD 1, PSA 68.4, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ccc(Oc2ccncc2)cc1F
InChIKey: FSVZYQAYJWPTTG-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 359.31, ALogP 4.94, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(C)(C)C2)cc1
InChIKey: YVOJLAOIQUZUQF-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 465.53, ALogP 3.6, HBA 5, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)C(=O)N(C3CCN(C)CC3)C4)nc2N1C1CCCC1
InChIKey: DQDVRWIYUXKYQR-HSZRJFAPSA-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 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 533.68, ALogP 3.78, HBA 8, HBD 1, PSA 94.14, QED 0.6
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(C(=O)Nc4ccc5c(cnn5C)c4)c4cc(-c5cn[nH]c5)ccc43)C2)C1
InChIKey: JVPURLOACWDEKN-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.57, ALogP 3.91, HBA 7, HBD 2, PSA 113.73, QED 0.35
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(C#CC4CC4)c(F)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: MVKDXGQYBWFYPL-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 69790 nM (pChEMBL 4.159999847412109)
Descriptors: MW 415.38, ALogP 2.99, HBA 6, HBD 2, PSA 120.9, QED 0.63
Compound (SMILES): O[C@H](CNCc1ccc(Cl)cc1)Cn1c2ccccc2c2ccccc21
InChIKey: AEKXFKTYWDQZGU-GOSISDBHSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 364.88, ALogP 4.6, HBA 3, HBD 2, PSA 37.19, QED 0.52
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4cccc(Cl)c4)n3)nc2)o1
InChIKey: PNVCYLAKDWTHNK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 389.75, ALogP 3.42, HBA 8, HBD 0, PSA 95.41, QED 0.52
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccnc3Cl)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: PNIRPIJKLFJVIF-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 476.71, ALogP 4.15, HBA 7, HBD 2, PSA 110, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1coc2ccc(O)cc2c1=O
InChIKey: WZQCXKBJDFZOHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 6186 nM (pChEMBL 5.210000038146973)
Descriptors: MW 315.71, ALogP 3.4, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2cccc(C(=O)NCCN)c2)c(Cl)c1Cl.Cl
InChIKey: RPKWWFFYKRUJPO-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.37, ALogP 3.25, HBA 5, HBD 5, PSA 152.33, QED 0.3
Compound (SMILES): Cc1cn(-c2cc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc(C(F)(F)F)c2)cn1
InChIKey: UCEDODRINHMTIB-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 532.53, ALogP 4.77, HBA 8, HBD 1, PSA 93.24, QED 0.35
Compound (SMILES): COc1c(C#N)ccnc1N1C2CCC1CN(C(=O)c1cccnc1-n1cccn1)C2
InChIKey: TTWYDKRRYUJERD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO/dhfr- cells assessed as inhibition of orexin A-induced intracellular Ca2+ mobilization preincubated for 5 mins followed by orexin A addition measured for 3 mins by FDSS assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.46, ALogP 2.04, HBA 8, HBD 0, PSA 100.17, QED 0.64
Compound (SMILES): CCC(=O)N(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: RTIGOLGIUVNUGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 484.65, ALogP 3.38, HBA 8, HBD 1, PSA 83.06, QED 0.51
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1cccc(N)c1
InChIKey: UBHDLYPGABJWGL-AATRIKPKSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 608.77, ALogP 6.15, HBA 9, HBD 2, PSA 134.23, QED 0.17
Compound (SMILES): CCC1CN(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)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MOXCXKXZUVTVPA-PAVBONHJSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 777.97, ALogP 5.49, HBA 5, HBD 3, PSA 127.92, QED 0.18
Compound (SMILES): Nc1nc2ccn(CCCCc3cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: KYOKJEAGHHMCMW-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 32120 nM (pChEMBL 4.489999771118164)
Descriptors: MW 491.45, ALogP 1.66, HBA 7, HBD 5, PSA 180.4, QED 0.25
Compound (SMILES): CC(C)(NC(=O)Cc1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1)c1ccccc1
InChIKey: WBXQHPRLMAYBJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 599.74, ALogP 4.21, HBA 10, HBD 2, PSA 131.76, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(O)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: HSKHDUVNVQYLID-ITMSHXEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 564.06, ALogP 0.91, HBA 8, HBD 6, PSA 191.36, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2c(F)cccc2-c2ccccc2)CC1
InChIKey: IEFITNQZMCGBTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)Cc1ccncc1)C2
InChIKey: NSQKKDPESVFIHD-JJRVBVJISA-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 = 97.05 nM (pChEMBL 7.010000228881836)
Descriptors: MW 273.38, ALogP 3.38, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(CN(C)C)N1CCC(CC(=O)N2CCCN(C(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: NRIYCZSQOASQOL-VNCYCWBVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 652.9, ALogP 5.42, HBA 5, HBD 2, PSA 88.23, QED 0.39
Compound (SMILES): CNc1cccc(CCNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: NTSJWYJCQINEHY-QPXQOZNCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 493.53, ALogP -0.17, HBA 12, HBD 5, PSA 178.26, QED 0.23
Compound (SMILES): CCOC(=O)NCc1cc2ccccc2n1C1CCN([C@H]2CC[C@@H](C(C)C)CC2)CC1
InChIKey: WMQOWAAURKEWQE-GRGXKFILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 25.35 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.62, ALogP 5.74, HBA 4, HBD 1, PSA 46.5, QED 0.64
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2ccccc2F)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: MVXNMILOPHUCJK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 4, PSA 124.69, QED 0.34
Compound (SMILES): Cc1c(N)cccc1-c1cc(C(=O)NCc2ccc(C(=O)NO)cc2)ccn1
InChIKey: CGGSSGAQPIHPOK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.42, ALogP 2.69, HBA 5, HBD 4, PSA 117.34, QED 0.31
Compound (SMILES): CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1C(F)(F)F.[Br-]
InChIKey: TUHRNUPLCHHVBN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 648.79, ALogP 4.99, HBA 8, HBD 0, PSA 88, QED 0.15
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N3CCC(NCCCc4ccccc4)CC3)c2)o1
InChIKey: BANZNDVSMOXOEE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 9878 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 4.54, HBA 5, HBD 2, PSA 97.8, QED 0.48
Compound (SMILES): O=C(CCCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: GFSXBBLNVBOYPT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.53, ALogP 3.23, HBA 7, HBD 3, PSA 103.27, QED 0.29
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C[C@@H]2C)cc1
InChIKey: YYHAWCXISXOLGW-KRWDZBQOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.51, ALogP 4.84, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): COc1cc(C(C)C(=O)O)ccc1-c1ccccc1Cl
InChIKey: QXYYVTWSXQCYHU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 290.75, ALogP 4.2, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(Cl)c2)c1
InChIKey: ARKWBTPJCMUKJE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.14, ALogP 3.25, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: JBSJNGSDWNLQEA-GRXQJBFDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.51, ALogP -0.85, HBA 11, HBD 5, PSA 165.37, QED 0.33
Compound (SMILES): N#CCCN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: UPVMQCFILJXYHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2.716 nM (pChEMBL 8.569999694824219)
Descriptors: MW 335.42, ALogP 2.74, HBA 5, HBD 3, PSA 96.42, QED 0.67
Compound (SMILES): CCCN(N)C(=O)c1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2C)cc1
InChIKey: OLXNVSRWRFTGBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 492.6, ALogP 3.89, HBA 8, HBD 3, PSA 102.65, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3cccc(O)c3)c2)cc1
InChIKey: KARDQFYIDVGLOW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 363.37, ALogP 2.5, HBA 5, HBD 4, PSA 111.55, QED 0.41
Compound (SMILES): Cn1ncc2c(NCC(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: RXZCUJOMTHQYCR-LBPRGKRZSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 347.37, ALogP 2.15, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ncc4c3)CCCC2)cc1
InChIKey: XBDPBTSCHVDILV-JOCHJYFZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.52, ALogP 4.01, HBA 4, HBD 2, PSA 87.32, QED 0.64
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(CCC(=O)OCC)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: KRAFPFIDIUUNHT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in HEK293 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 507.68, ALogP 5.19, HBA 6, HBD 0, PSA 62.32, QED 0.41
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccccn1
InChIKey: VOFIYANYINOHFS-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 314.37, ALogP 1.73, HBA 6, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN4CCCCC4)nc3)cc2n1
InChIKey: MZBVEJCJSWMSLU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 462.6, ALogP 4.5, HBA 6, HBD 1, PSA 83.48, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIKey: UEVMQYUZFQZCLJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.16, ALogP 5.87, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1ccc(CCOc2ccc(Cl)c3ccccc23)c[n+]1[O-]
InChIKey: BZEBFUSIYFZFRM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 313.78, ALogP 4.06, HBA 2, HBD 0, PSA 36.17, QED 0.54