lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O
InChIKey: OIAYJYXYKDASPX-FXSPBZBHSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-ANSRWPTSII-OH probe by fluorescence polarization based competition assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1276.54
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](C)c2ccccc2OC)cc1OCCCC(C)C
InChIKey: ZCKZFGWCYRDZLZ-KRWDZBQOSA-N
Target: Complement C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P01031
Assay: Inhibition of C5 complement protein in 2% human serum incubated for 15 mins
Measurement: IC50 <= 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 400.52, ALogP 5.4, HBA 4, HBD 2, PSA 68.82, QED 0.52
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZBPCUXSYTLLYOZ-WWFMAZNKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 599.54, ALogP 5.25, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3c2CCN3)CC1
InChIKey: PKCZHVJFTWAZHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.04467 nM (pChEMBL 10.350000381469727)
Descriptors: MW 449.93, ALogP 4.06, HBA 4, HBD 2, PSA 53.6, QED 0.63
Compound (SMILES): CN1CCN(C(=O)C2CCN(c3nccc4[nH]c(-c5ccc(F)c(F)c5)cc34)CC2)CC1
InChIKey: NSUSVNKTNSHFDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 439.51, ALogP 3.5, HBA 4, HBD 1, PSA 55.47, QED 0.68
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: UKSCCANEQLKVSQ-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 275.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 650.75, ALogP 3.75, HBA 9, HBD 2, PSA 163.3, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)c1
InChIKey: HYQGRYRHNUHTJF-PDDLMNHVSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.274 nM (pChEMBL 9.5600004196167)
Descriptors: MW 566.65, ALogP 4.96, HBA 6, HBD 2, PSA 113.01, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2nc(-c3ccco3)cs2)CC1
InChIKey: QAXNVDSYUJXLQC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 2.68, HBA 8, HBD 0, PSA 85.11, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1cccnc1
InChIKey: OIAOIEZZDLIPRB-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.44, ALogP 4.19, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): COc1ncc(-c2ccc3nccc(/C(C)=C\C(=O)N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ICQXQTCLOBXATA-AQTBWJFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo luminescent assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 580.61, ALogP 4.65, HBA 7, HBD 1, PSA 110.72, QED 0.32
Compound (SMILES): O=C(Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)NO
InChIKey: QSJDYSVPIFWJMO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 343.39, ALogP 4.18, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cc(-c2nccs2)oc1=O
InChIKey: DABAGNFNZCNOOT-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 343.41, ALogP 3.15, HBA 6, HBD 1, PSA 77.13, QED 0.7
Compound (SMILES): Cc1cc(Nc2cnccn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: DFHSBDFNPKEKJJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 325.37, ALogP 2.05, HBA 6, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): CCCCOc1nc(N)nc2cccnc12
InChIKey: PQYDNRHVFOSPNA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.26, ALogP 1.79, HBA 5, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): CCn1c(Cc2ccc(OC)cc2Cl)cn(Cc2nc3nc(Cl)ccc3[nH]2)c1=O
InChIKey: RDYREYRDYHMQKI-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GW9
Assay: Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 432.31, ALogP 3.9, HBA 6, HBD 1, PSA 77.73, QED 0.47
Compound (SMILES): CCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: RLKAJJMNWDDHHM-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri luxR expressed in Escherichia coli NM522 in presence of 3-oxo-C6-HSL
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 236.27, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.47
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)S/C(N)=N\N=C1/C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: NVJYVQGFQRIODE-USBDYYCYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 580.03, ALogP 4.54, HBA 10, HBD 2, PSA 164.88, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ncc4c3)n2)cc1C
InChIKey: AWAZCGKIQYIHLD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 403.45, ALogP 2.34, HBA 6, HBD 3, PSA 117.59, QED 0.46
Compound (SMILES): O=S(=O)(/C=C/c1ncccc1Cl)c1ccccc1F
InChIKey: BWSWMXFXNOFCPC-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): COC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1
InChIKey: OXUHDJPRJSDQTO-FKBYEOEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 14270 nM (pChEMBL 4.849999904632568)
Descriptors: MW 529.63, ALogP 3.26, HBA 7, HBD 3, PSA 135.97, QED 0.34
Compound (SMILES): COc1cncc(C#Cc2c[nH]nc2C(=O)Nc2ccc(OCCN3CCCC3)nc2)c1
InChIKey: VFSDOLRJUPLZNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.48, ALogP 2.33, HBA 7, HBD 2, PSA 105.26, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCC2CCNCC2)cc1OCc1ccccc1
InChIKey: BWWVHDWDBTWDAF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.48, ALogP 2.95, HBA 4, HBD 3, PSA 79.46, QED 0.69
Compound (SMILES): O=c1c2ccc(N3CCC(N4CCOCC4)CC3)cc2[nH]c2[nH]c3ccccc3c12
InChIKey: FYJKQPSUAIDBAN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.5, ALogP 3.46, HBA 4, HBD 2, PSA 64.36, QED 0.54
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(OC)c(OC)c1OC
InChIKey: BWUFJHRAUCYZNR-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 643.75, ALogP 4.13, HBA 13, HBD 2, PSA 141.02, QED 0.24
Compound (SMILES): COc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1
InChIKey: LQVJVVCJGKOPJA-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 387.44, ALogP 3.91, HBA 5, HBD 3, PSA 105.92, QED 0.47
Compound (SMILES): C=C(F)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: GRLPJXHTSUIFNY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 507.35, ALogP 5.85, HBA 7, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): Cc1ccc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)c2ccccc12
InChIKey: JIUIKAWQGWJUAQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.93, ALogP 4.97, HBA 3, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc([N+](=O)[O-])ccc2OC)[nH]1
InChIKey: MEUMZPCNBJWULD-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 539.68, ALogP 5.2, HBA 7, HBD 2, PSA 130.46, QED 0.19
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccccc2o1
InChIKey: KYHRJRLKNXKQIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 362.43, ALogP 3.19, HBA 4, HBD 1, PSA 62.55, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
InChIKey: MRMQVUIZIOZVSD-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 785.81, ALogP 5.94, HBA 13, HBD 1, PSA 181.39, QED 0.08
Compound (SMILES): CCCCCCCC[C@@H](O)[C@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.CS(=O)(=O)[O-]
InChIKey: ITSBNQBGMNWJFX-YQRUKCSPSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human intestinal maltase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.53, ALogP -0.47, HBA 6, HBD 6, PSA 121.38, QED 0.2
Compound (SMILES): CN(Cc1c(-c2cccc(OC(F)(F)F)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
InChIKey: VBZUPEXQPADYFV-SFHVURJKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.53, ALogP 4.24, HBA 8, HBD 2, PSA 92.51, QED 0.37
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: XQEYSLLYHGBNMQ-WEGPUGCWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.48, ALogP 2.74, HBA 8, HBD 3, PSA 114.95, QED 0.32
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(Br)cc1
InChIKey: KNHLEJQNWOTWPT-AYCKEJKLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 554.87, ALogP 5.06, HBA 4, HBD 2, PSA 91.22, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(OCCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: RLIDXFVLGVQXNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 283.2 nM (pChEMBL 6.550000190734863)
Descriptors: MW 545.63, ALogP 1.99, HBA 10, HBD 3, PSA 159.63, QED 0.22
Compound (SMILES): CCc1ccc(OC(F)F)c(-c2n[nH]cc2NC(=O)c2cnn3cccnc23)c1
InChIKey: KYQCJGPWKAIKCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 398.37, ALogP 3.54, HBA 6, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN(C)CC2)c1=O
InChIKey: WXFFVQOOXCIGAC-WXVAWEFUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.67, ALogP 3.47, HBA 7, HBD 2, PSA 82.5, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2CCc2ccc(C(=O)Nc3cc(F)ccc3N)cc2)cc1
InChIKey: LALIDTGFQVACFX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full-length C-terminal FLAG-His tagged HDAC1 (1 to 482 residues) expressed in Sf21 insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.6, ALogP 5.25, HBA 5, HBD 3, PSA 110.52, QED 0.26
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc2ccccc2c1
InChIKey: GIKIUQFVURNGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 332.83, ALogP 5.21, HBA 1, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C/C(Cc2ccccc2)c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)O1
InChIKey: IPTLDDDTNVLCOY-IWIPYMOSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.46, ALogP 4.81, HBA 4, HBD 2, PSA 88.26, QED 0.42
Compound (SMILES): COc1cc(C(=O)N[C@@H](c2ccccc2F)C(C)(C)O)ccc1-c1cn[nH]c1
InChIKey: UHTJASDMENLSNM-IBGZPJMESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.42, ALogP 3.47, HBA 4, HBD 3, PSA 87.24, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccc(OC(C)=O)cc1)C(=O)NO
InChIKey: RDYRBZQBYHYZNW-OCBJUFRSSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 618.69, ALogP 1.98, HBA 8, HBD 5, PSA 172.16, QED 0.07
Compound (SMILES): N#Cc1ccc(N2C(=O)C3CCc4cc(-c5ccc(C(F)(F)F)nc5)ccc4N3C2=S)cc1C(F)(F)F
InChIKey: WZWAZSAKNYREQX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 2183 nM (pChEMBL 5.659999847412109)
Descriptors: MW 532.47, ALogP 6.11, HBA 4, HBD 0, PSA 60.23, QED 0.29
Compound (SMILES): Cn1cc(-c2cccc(C(C)(C)O)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: KPCAJGRRDIGSEF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 549.63, ALogP 4.53, HBA 6, HBD 5, PSA 142.24, QED 0.19
Compound (SMILES): CC1(N)CCN(c2nc3sc(-c4cccc(Cl)c4Cl)nn3c2CO)CC1
InChIKey: XTLGYKDSMXLVFU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of full length N-terminal His6-tagged human SHP2 (2 to 593 residues) expressed in Escherichia coli using DiFMUP as substrate in presence of activating peptide preincubated for 60 mins followed by substrate addition amd measured after 30 mins by fluorescence method
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 412.35, ALogP 3.57, HBA 7, HBD 2, PSA 79.68, QED 0.69
Compound (SMILES): CN[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)n3)C2=O)[C@H](NC(C)=O)C1
InChIKey: UFHKEAUDCSNIIR-LULLPPNCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins by Microscintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.57, ALogP 1.36, HBA 5, HBD 3, PSA 103.43, QED 0.66
Compound (SMILES): C/C(=C\COc1ccccc1Cc1sc(C)nc1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: CCIZCOWDLAEPFD-XDJHFCHBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 473.59, ALogP 7.16, HBA 5, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2Cc1cc(OCC(F)F)ccn1
InChIKey: SYPCZSDQCBMLSV-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 340.72, ALogP 2.15, HBA 7, HBD 1, PSA 91.74, QED 0.72
Compound (SMILES): C=CCCCCN(CCCCC=C)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
InChIKey: GCHUGHUFISDYLY-HKOYGPOVSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 445.6, ALogP 6.74, HBA 4, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): CC1=C(COc2cccc([C@H](O)CCN)c2)C(C)(C)CCC1
InChIKey: IMAIQFBFQHDLHJ-GOSISDBHSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production using all-trans-retinol as substrate pre-incubated with enzyme for 5 mins followed by further incubation with all-trans-retinol for 1 hr by normal phase HPLC analysis
Measurement: EC50 = 323.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 303.45, ALogP 3.97, HBA 3, HBD 2, PSA 55.48, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCCOc2ccccc2)nc1=O
InChIKey: OMHCYFREDYRTSZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 364.4, ALogP 2.93, HBA 6, HBD 0, PSA 62.58, QED 0.63
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Br)cc1
InChIKey: BNXCJALWTRAHMA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 587.5, ALogP 5.2, HBA 8, HBD 2, PSA 101.28, QED 0.23
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)sc2nc(-c4ccc(OCCN5CCOCC5)cc4)cn23)no1
InChIKey: RMSYXKMBFQPDBN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(Cl)cc1Cl
InChIKey: JUUQVGJDUIPELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 385.21, ALogP 2.72, HBA 6, HBD 1, PSA 93.81, QED 0.7
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cc(-c2ccc(F)cc2)oc1=O
InChIKey: XLDOAPXUSWTIAI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 354.38, ALogP 3.83, HBA 4, HBD 1, PSA 64.24, QED 0.68
Compound (SMILES): C=CC(=O)NCCCN1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1
InChIKey: FRTGICDUHDWHDD-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent probe SLFb-2PEG-TAMRA from N-terminal 6His-SUMO-tagged human full length FKBP12 expressed in Escherichia coli BL21 (DE3) cells measured after 1 hr by fluorescence polarisation assay
Measurement: IC50 = 3247 nM (pChEMBL 5.489999771118164)
Descriptors: MW 494.63, ALogP 4.47, HBA 6, HBD 1, PSA 77.1, QED 0.25
Compound (SMILES): O=C(CCl)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: VDANZSQTWKKLOV-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.73, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2
InChIKey: DHKBTAOKHPQHKT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant Mps1 (519-808 residues) (unknown origin) incubated for 10 min by invitro kinase assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 580.74, ALogP 4.86, HBA 9, HBD 2, PSA 100.44, QED 0.31
Compound (SMILES): CCN(Cc1ccccc1)C(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
InChIKey: OVNCIJOTFHBIRC-VBSYMXEPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 543.79, ALogP 9.01, HBA 3, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): CCCC/C=C/COCC(=O)Nc1ccc(-c2nc3ncccc3[nH]2)cc1
InChIKey: PDYQFOUDUKZRBD-AATRIKPKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 364.45, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: HSIQAAQDWAGIJF-PRDVVYQQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 21669 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1092.17
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cn2)N1CC1(F)CC1
InChIKey: RVTVPCLLBDRIIH-NSYGIPOTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 467.56, ALogP 4.08, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QOWYRYSDISOIIQ-OIBFMVQASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 3042.65
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(-c3ccccc3)cccc12)N1CCOCC1
InChIKey: YFWIUAHABULBNW-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells assessed as inhibition of uPAR-uPA ATF protein-protein interaction measured after 30 mins by ELISA
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 394.47, ALogP 5.04, HBA 3, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): CCOCCNC(=O)Nc1nc(C)c(C#Cc2ccncc2)s1
InChIKey: AZWRARCDBCXZJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.41, ALogP 2.4, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: LDKHHNIBEVCHFM-AAZCXRPTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 954.08, ALogP 0.13, HBA 13, HBD 12, PSA 362.88, QED 0.02
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cccc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(OCCCO)c21
InChIKey: OOXADUDDHAFXIG-BKMNWAGNSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Competitive binding affinity to human recombinant C-terminal Avi-tag STING using Alexa 488 probe incubated for 15 mins by FRET based assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 722.85, ALogP 3.83, HBA 13, HBD 1, PSA 152.91, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)OC1COC1
InChIKey: RLPCUKIKBPCMNX-CYBMUJFWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.42, ALogP 3, HBA 5, HBD 1, PSA 80.76, QED 0.85
Compound (SMILES): N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccccc2-c2ccccc2)cc1F
InChIKey: MNFUEXPRWCSXGC-IBGZPJMESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.51, ALogP 3.44, HBA 5, HBD 2, PSA 105.21, QED 0.53
Compound (SMILES): O=C(C(CNC1CCCC1)c1ccc(Cl)cc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: ITMQOKBFZDOCGE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of full length human Akt2 S474D mutant using GRPRTSSFAEGKK as substrate incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 510.11, ALogP 4.8, HBA 6, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: CBFJZWHGGVUSQM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 45 mins by agarose gel electrophoresis method
Measurement: IC50 = 25060 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.52, ALogP 0.52, HBA 9, HBD 2, PSA 154.33, QED 0.56
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)c1
InChIKey: DOGLRCIPUANFNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 379.46, ALogP 2.75, HBA 5, HBD 3, PSA 96.27, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CSCC(=O)N[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: DUVBWWDSOUTRPI-PMHDAHMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at NPY5R (unknown origin) by CRE-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 5067.79
Compound (SMILES): CN1CCC(n2cc(Nc3ncc4nnn(-c5ccc(F)cc5C#N)c4n3)cn2)CC1
InChIKey: AWEOBSGKFWBFJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to wild-type human partial length ERK3 (M1 to P413 residues) expressed in bacterial expression system by kinomescan method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.44, ALogP 2.43, HBA 10, HBD 1, PSA 113.37, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC1=C(O)C(=O)O[C@@H]1[C@H](O)CO
InChIKey: HNGFKWAEPXKHLZ-UBYARMNVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.27, ALogP 0, HBA 8, HBD 4, PSA 133.52, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cnc(N3CCN(c4ccc(Cl)cc4)CC3)nc2n1C1CCCC1
InChIKey: OPGIWJFFFXTFKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.03, ALogP 5.78, HBA 6, HBD 1, PSA 66.29, QED 0.38
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1
InChIKey: HTVKKTPKHOXWRV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): CC(C)N1c2cc(Nc3ncc(F)c(-c4cncc5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: OOSHYWXSNYXCER-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 456.53, ALogP 5.15, HBA 6, HBD 1, PSA 74.25, QED 0.46
Compound (SMILES): CCC(=O)NCCc1ncnc2ccc(OC)cc12
InChIKey: JFLBHRXUVVLSSD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 259.31, ALogP 1.71, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: DFXFXZRLHHKPPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 573.78, ALogP 7.26, HBA 6, HBD 3, PSA 92.71, QED 0.18
Compound (SMILES): CC(C)c1ccc(C(Nc2ccccc2)c2oc(CO)cc(=O)c2O)cc1
InChIKey: NRXIMYYOHAAQDM-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.43, ALogP 4.16, HBA 5, HBD 3, PSA 82.7, QED 0.61
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2cc3ccccc3s2)c(Cl)c1
InChIKey: MNTOSYXBBSVRNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.33, ALogP 6.36, HBA 4, HBD 0, PSA 27.05, QED 0.37
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: WURKOUVKKRCCNK-HEHGZKQESA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 357.26
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cn1
InChIKey: IJAOVRZLJPZSAI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)c2ccccn2)c1O
InChIKey: ZEEKNMJLLQKJPB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 324.34, ALogP 2.43, HBA 6, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)c(OC)c1
InChIKey: XCRXUPCYACFMAW-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 3.46, HBA 5, HBD 1, PSA 77.77, QED 0.56
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(COC(CCNC)c3ccccc3)c1)C2=O
InChIKey: CHQJWHDWPUGTOO-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.61, ALogP 3.87, HBA 7, HBD 2, PSA 82.62, QED 0.46
Compound (SMILES): Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIKey: XOFBESNFVYMKTL-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 458.56, ALogP 6.44, HBA 5, HBD 1, PSA 77.49, QED 0.26
Compound (SMILES): NC(=O)c1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
InChIKey: JNYWLVWHCGXRPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 480.41, ALogP 3.49, HBA 5, HBD 4, PSA 142.86, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: RKSQYHLOFLGIOB-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.22, ALogP 6.76, HBA 3, HBD 2, PSA 58.56, QED 0.47
Compound (SMILES): COc1ccc(C(/C=C/c2ccccc2Cl)=N/NC(=O)Cn2c(=O)oc3ccccc32)cc1
InChIKey: WQKIPOGBSJTQFS-CNZWSCFVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 461.91, ALogP 4.49, HBA 6, HBD 1, PSA 85.83, QED 0.32
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: MVOFBPOOGPTTFG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.55, ALogP 5.75, HBA 6, HBD 3, PSA 125.13, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)C12N1CSC[C@@H]1[C@@H](c1cccc3ccccc13)[C@@]21CSc2ccccc2C1=O
InChIKey: BSDIXEUXCIBASI-LMGPPYNSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 533.67, ALogP 6.1, HBA 6, HBD 0, PSA 54.45, QED 0.28
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: INCAQYZCPRUSCC-HXUWFJFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.47, ALogP 3.57, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: IECGNBYTSGJNPV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 270.29, ALogP 2.37, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): Cc1ccc(C(C(=O)Nc2nc3ccccc3s2)S(=O)(=O)O)cc1
InChIKey: CGIHSSPGGIXHSI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 91400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 362.43, ALogP 3.17, HBA 5, HBD 2, PSA 96.36, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: CBIPLHJRIODVHF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 509.54, ALogP 4.44, HBA 5, HBD 4, PSA 122.01, QED 0.25