lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](COC1CC1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: IVSYLIPATGYBCZ-XPGOGFAUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.72
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCc1ccc(O)cc1
InChIKey: MAGLOUFRSHWDNP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.27, ALogP 3.7, HBA 3, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccccc3F)C2)nc1
InChIKey: JCECPTHRURCVHN-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 137.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(OC(=O)N(C)Cc3ccccc3)cccc12
InChIKey: GQWXRMJFBBWGBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 531.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.62, ALogP 6.59, HBA 3, HBD 1, PSA 48.57, QED 0.4
Compound (SMILES): O=C(NS(=O)(=O)c1cc(F)c(F)c(F)c1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: BTMIVUUSJRISFQ-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 515.3, ALogP 5.8, HBA 4, HBD 2, PSA 88.26, QED 0.33
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)CN)CC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: MUNUHSBMSXYFGB-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-A preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.47, ALogP 2.56, HBA 7, HBD 1, PSA 104.07, QED 0.77
Compound (SMILES): CCOc1cc2ncnc(-c3ccc(C(=O)O)c(C4CCCC4)c3)c2cc1F
InChIKey: JCMKBZIPVJCSSW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 380.42, ALogP 5.19, HBA 4, HBD 1, PSA 72.31, QED 0.66
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(N4CCSCC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: ANCOGLNFWMGEPC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 679.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 523.64, ALogP 4.26, HBA 10, HBD 3, PSA 108.81, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c3c(NCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VIJGBCYZSGDYNX-SCFUHWHPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of human sigma 1 receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 458.82, ALogP 2.33, HBA 8, HBD 4, PSA 112.66, QED 0.46
Compound (SMILES): C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2cnn(C)c12
InChIKey: SXJSXIPWJODORT-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 484.41, ALogP 2.48, HBA 8, HBD 1, PSA 96.25, QED 0.57
Compound (SMILES): C[C@H]1COCCN1c1nc(C2=CCOCC2)nc(-c2cnc(N)cc2C(F)F)n1
InChIKey: HTQVHVPESHFEQI-NSHDSACASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.42, ALogP 2.48, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WCOLYVURYVOLJB-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 651.57, ALogP 4.94, HBA 8, HBD 3, PSA 146.16, QED 0.16
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)nc(N2CCCC2c2ccccc2)n1
InChIKey: GJSXTMHKFNSXLZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 555.11, ALogP 4.35, HBA 8, HBD 5, PSA 127.33, QED 0.16
Compound (SMILES): COc1cc2nn(C3CCCS(=O)(=O)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: HPOWUCGAWVLUKN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 468.46, ALogP 3.46, HBA 7, HBD 1, PSA 103.18, QED 0.63
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)C(=O)O
InChIKey: PLCOKOSOHPDJRV-BHVANESWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 695.71, ALogP 7.89, HBA 8, HBD 3, PSA 154.61, QED 0.05
Compound (SMILES): O=C(O)C1(c2cccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)c2)CC1
InChIKey: GFQRXOXNBQDNBC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Activation of TGR5 (unknown origin) transfected in human NCI-H716 cells assessed as increase in cAMP production incubated for 24 hrs by HTR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.41, ALogP 7.89, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccccc1
InChIKey: ARYPQIKXZXEOBL-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 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.44, ALogP 2.97, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2O[C@]2([C@H](C)[C@H]2CC(CO)=C(C)C(=O)O2)[C@@]2(C)CCC3C(C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@]12O
InChIKey: VNEYTLXAFWQLRK-PCKJNAAASA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human MCF7 cells assessed as ATP production incubated for 24 hrs in presence of 0.1 mM glucose
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 560.64, ALogP 1.12, HBA 10, HBD 4, PSA 163.12, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: NAQVFTHUFHJOPN-QRFRQXIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.55, ALogP 2.33, HBA 6, HBD 3, PSA 122.83, QED 0.4
Compound (SMILES): c1ccc(CCCN2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: IPFFMUWQPJRVGN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 348.53, ALogP 4.26, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCNc1nc2c(C(C)C)nn(CC(=O)Nc3ccc4nncn4c3)c(=O)c2s1
InChIKey: WMPFEPQZHBOCQE-UHFFFAOYSA-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 reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.48, ALogP 2.09, HBA 10, HBD 2, PSA 119.1, QED 0.5
Compound (SMILES): Br.CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: SNGHDEVJWLTUOR-UHFFFAOYSA-N
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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 583.71, ALogP 2.71, HBA 10, HBD 0, PSA 131.14, QED 0.12
Compound (SMILES): CONC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: MVAQSYPQKDUEBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 15 to 45 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.52, ALogP 5.33, HBA 8, HBD 2, PSA 132.95, QED 0.33
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCCC3)c[nH]c12
InChIKey: WBCNIAOAPQJUPC-QJKPNLTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 567.73, ALogP 5.28, HBA 5, HBD 4, PSA 97.82, QED 0.34
Compound (SMILES): Cl.Clc1cccc(CNc2ccnc(N3CCNCC3)c2)c1
InChIKey: DCPKMIFPCPODRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 302.81, ALogP 2.76, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccc[n+]([O-])c1
InChIKey: AEMXAVNVAOMLRO-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 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 277.32, ALogP 3.29, HBA 2, HBD 0, PSA 44.01, QED 0.42
Compound (SMILES): CCSC(=S)NCc1cccnc1
InChIKey: XMIIVENAJRQNNL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 212.34, ALogP 2.21, HBA 3, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2Cl)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: ODBQOFQAPQVSGM-RCCKNPSSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 472.9 nM (pChEMBL 6.329999923706055)
Descriptors: MW 426.29, ALogP 2.83, HBA 6, HBD 2, PSA 117.22, QED 0.73
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(F)c2)[C@H](C)C1
InChIKey: WQMGTKKBJJFOGQ-RHSMWYFYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 395.48, ALogP 3.53, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): Sc1nnc(-c2c[nH]c3ccccc23)n1/N=C/c1ccc(Cl)cc1
InChIKey: OVLZNLFIVGBMBP-AWQFTUOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 353.84, ALogP 4.25, HBA 5, HBD 2, PSA 58.86, QED 0.43
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nccn3cnnc23)CC1)c1c(F)cccc1Cl
InChIKey: HEDUQVJZMFYALU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 551.98, ALogP 4.33, HBA 9, HBD 1, PSA 97.54, QED 0.35
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccccc1F
InChIKey: JWOPLFZFIUDEON-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 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 = 3341 nM (pChEMBL 5.480000019073486)
Descriptors: MW 586.08, ALogP 5.72, HBA 5, HBD 4, PSA 113.68, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(c3ccccn3)C2)cc1
InChIKey: QGZPJORAZASRSN-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(O)cc(C(F)(F)F)c3)s2)c1=O
InChIKey: VSMINLZTFPKLIY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.35, ALogP 2.44, HBA 7, HBD 1, PSA 77.12, QED 0.75
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: CRRGGSUAGUNPRJ-OUKQBFOZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.43, ALogP 3.5, HBA 4, HBD 3, PSA 97.11, QED 0.46
Compound (SMILES): CC(=O)Oc1cccc(COC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)c1
InChIKey: QVYQZTGJOVRJOO-FUDKSRODSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 501.58, ALogP 2.39, HBA 7, HBD 3, PSA 139.9, QED 0.24
Compound (SMILES): C[C@@]1(N2CCC(c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: VFSUSQOZPXKSKH-VIICAESSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch voltage clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.04, ALogP 3.97, HBA 6, HBD 2, PSA 83.92, QED 0.66
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(O)ccc3F)s2)c1=O
InChIKey: YWNMHQWIZBCEIN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 333.34, ALogP 1.56, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): O=C1NC(NC2CCCCC(F)(F)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CGPYAXSYKQBYKJ-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.43, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.62
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(CC(=O)O[C@H]3CCOC3)cn2)ncc1C(N)=O
InChIKey: JXLWZLUHIKGJID-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.49, ALogP 2.95, HBA 9, HBD 3, PSA 137.69, QED 0.41
Compound (SMILES): CCNC(=O)c1ccc(CC2C(C)(C)CCCC2(O)C(F)(F)F)cc1
InChIKey: BXRSSIVJZDTCCN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 357.42, ALogP 4.1, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCN(S(=O)(=O)CCl)CC2)cc1
InChIKey: GVTIGWXSHVFXMV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.97, ALogP 2.74, HBA 6, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(OC)c2)[C@H]1NC(C)=O
InChIKey: RZOWCBOWWRKVOW-SKBVVQJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 470.61, ALogP 4.21, HBA 5, HBD 3, PSA 96.89, QED 0.45
Compound (SMILES): N#CCc1cnc(-c2ccc3occc3c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: ZBEPMOZEXLGCTF-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 358.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 467.53, ALogP 3.95, HBA 8, HBD 1, PSA 112.87, QED 0.46
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)ncnc12
InChIKey: RQPSUNOZPAGPSW-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 534.03, ALogP 4.48, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FYHRJWMENCALJY-VICXTREFSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(NC(=O)c2ccccc2)cc1.[I-]
InChIKey: LMUNWSKAAGSQKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 341.48, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)oc2c1
InChIKey: RSWQTAYFEXQUKY-RELWKKBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.48, ALogP 2.09, HBA 8, HBD 1, PSA 146.56, QED 0.35
Compound (SMILES): [2H]C([2H])(O)[C@@H](Nc1nc(Nc2ccc3c(c2)C(C)(C)NC3=O)ncc1-c1nnco1)c1ccc(F)cc1
InChIKey: RWTXXGPUNDKBLW-OMVVLXAOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of N-terminal GST-tagged human full length recombinant GCK expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 4955 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.48, ALogP 3.53, HBA 9, HBD 4, PSA 138.09, QED 0.32
Compound (SMILES): CN1CCN(c2cc(-c3ccsc3)cc(CC3CCCCC3)n2)CC1
InChIKey: QLYORHWJCBLQOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-NMSP from D2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.55, ALogP 4.68, HBA 4, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): O=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCc2ccccc2)CC1
InChIKey: QNIGCUVOZSBJKM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 T-type Ca2+ channel expressed in HEK293 cells assessed as effect on T-currents in response to -20 mV test pulse at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.68, ALogP 6.49, HBA 4, HBD 0, PSA 30.17, QED 0.23
Compound (SMILES): COc1cccc2cc(CNCCCCOc3ccc4ccc(=O)[nH]c4c3)sc12
InChIKey: SGPRWOMWIVQZEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.52, ALogP 4.7, HBA 5, HBD 2, PSA 63.35, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H](N2C(=N)N[C@](C)(c3cccc(-c4cccc(Cl)c4)c3Cl)CC2=O)CC[C@@H]1O
InChIKey: NQNIOGFFUJELEC-MIWLNQLLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 460.41, ALogP 5.18, HBA 3, HBD 3, PSA 76.42, QED 0.59
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCOCC)c3CN1CC2
InChIKey: HAUUSSMWQKKSAX-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor assessed as inhibition constant
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.51, ALogP 3.96, HBA 6, HBD 2, PSA 71.39, QED 0.64
Compound (SMILES): Clc1cccc2c1OC1(C=C2)CCNCC1
InChIKey: UCTYKFZJWDXGSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Partial agonist activity at human 5-HT2BR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 469.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 235.71, ALogP 2.87, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): Br.Cc1ccc(S(=O)(=O)NCc2cccc(CNC(=N)c3ccccc3)c2)cc1
InChIKey: VEGOWIRIEQPNAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of full length N-terminal his-tagged bovine eNOS (2 to 1205 residues) expressed in Escherichia coli preincubated for 15 mins followed by NADPH addition and measured after 30 mins by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.51, ALogP 3.59, HBA 3, HBD 3, PSA 82.05, QED 0.42
Compound (SMILES): NC(=O)c1cc(N2CCOCC2)c2ccc(CN3C(=O)CCC3=O)cc2n1
InChIKey: QUWBKKVYIMWSRP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.39, ALogP 0.82, HBA 6, HBD 1, PSA 105.83, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: NUKWNBCRJJDVNF-OOFVGKLQSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 879.48, ALogP 2.11, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cnc(C)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: WCFDRGMZPYCQCY-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.45, ALogP 2.42, HBA 11, HBD 3, PSA 152.62, QED 0.37
Compound (SMILES): C[C@@H]1COCCN1c1nc(C2=CCOCC2)nc(-c2cnc(N)cc2C(F)F)n1
InChIKey: HTQVHVPESHFEQI-LLVKDONJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 404.42, ALogP 2.48, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CCC3(CCS(=O)(=O)CC3)C2)c(F)c1
InChIKey: ZTQLTVVZCKVDKJ-UHFFFAOYSA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 458.53, ALogP 4.13, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(F)cc5Cl)C4)ncnc3n2)cc1
InChIKey: SJRIXDNZNCKODI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 478.96, ALogP 4.45, HBA 6, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): N#CC(C#N)=Cc1cccc2c1ccn2Cc1ccccc1
InChIKey: ZKMDENPWWCBZMY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 283.33, ALogP 4.12, HBA 3, HBD 0, PSA 52.51, QED 0.68
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIKey: VOFGMICEEOLJKD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Binding affinity to N terminal hexa histidine tagged DENV2 NS2B-NS3 protease assessed as apparent Ki by Dixon plot analysis
Measurement: Ki = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.33, ALogP 4.14, HBA 7, HBD 3, PSA 107.17, QED 0.58
Compound (SMILES): COc1ccc(CNc2cnc(C(=O)O)cc2C(=O)O)cc1
InChIKey: FRXQENHLNWKEGR-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged-thioredoxin-tagged human recombinant JMJD5 expressed in Escherichia coli using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 302.29, ALogP 2.1, HBA 5, HBD 3, PSA 108.75, QED 0.75
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F
InChIKey: YXXZXFHNQPWLAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 236.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 355.32, ALogP 2.73, HBA 7, HBD 3, PSA 94.32, QED 0.69
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QOFOEVNYGMELQV-AWQFTUOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.42, ALogP 0.77, HBA 9, HBD 3, PSA 188.6, QED 0.29
Compound (SMILES): CC(=O)c1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: ZYMZQYTUFNJJOX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 240.24, ALogP 2.96, HBA 3, HBD 0, PSA 53.75, QED 0.76
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NC[C@@H](O)CNCC1CCCCC1
InChIKey: AGQFRFDHZZBREO-QHCPKHFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.56, ALogP 3.86, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): COc1cccc2[nH]nc(C3=CCCNC3)c12
InChIKey: OWAUQTRUMWLABY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD form 5-HT2A (unknown origin) expressed in Flp-In-T-Rex-293 membrane by Microbeta scintillation counting analysis
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 229.28, ALogP 1.95, HBA 3, HBD 2, PSA 49.94, QED 0.83
Compound (SMILES): O=C(NC1CCCC1)c1cnn(-c2cccc(O)c2)c1
InChIKey: NLZPISDVDMJGHJ-UHFFFAOYSA-N
Target: YEATS domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULM3
Assay: Inhibition of YEATS2 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 2.25, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): FC(F)(F)Oc1ccc2nc(N3CCNCC3)sc2c1
InChIKey: IFWQLRCODRPXKE-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav 1.4 expressed in HEK293T cells assessed as phasic block at 10 Hz by whole cell patch clamp assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 303.31, ALogP 2.6, HBA 5, HBD 1, PSA 37.39, QED 0.93
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)Cc4ccc(C(F)(F)F)c(F)c4)cc3)ncnc21
InChIKey: WIAYJYJAAXMOLH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR beta (unknown origin) using TK as substrate incubated for 50 mins in presence of ATP by HTRF method
Measurement: IC50 = 196.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 444.39, ALogP 5.1, HBA 5, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCS(=O)(=O)CC3)C2)c(C2CC2)c1
InChIKey: HZTYPNDZGVAMCZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 462.62, ALogP 4.73, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCON1CCN(C)CC1
InChIKey: OXIJKGCVPJOUEO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as midazolam 1'-hydroxylation preincubated for 5 mins followed by NADPH addition by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.93, ALogP 3.73, HBA 8, HBD 1, PSA 71.98, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)cc1
InChIKey: CWGUPMGDGLCAJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.48, ALogP 4.51, HBA 7, HBD 3, PSA 101.06, QED 0.44
Compound (SMILES): COc1ncc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
InChIKey: VLODLHKKDGGSJO-HWKANZROSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH incubated for 10 mins by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 1.8, HBA 7, HBD 0, PSA 94.09, QED 0.68
Compound (SMILES): CN1Cc2cc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc2C1=O
InChIKey: CEHOCLCXVFQUEK-OAQYLSRUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.48, ALogP 3.44, HBA 3, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): O=C(Nc1cccc(-n2cc(CN3CCC[C@H]3CO)nn2)c1)c1cc(F)cc(F)c1
InChIKey: IHNLQGSBVSZMGR-FQEVSTJZSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) incubated for 1 hr by mobility shift assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 413.43, ALogP 2.75, HBA 6, HBD 2, PSA 83.28, QED 0.65
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nn(C(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: ZXSDTWYIYKNDSR-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 588.4, ALogP 5.75, HBA 9, HBD 1, PSA 108.86, QED 0.25
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: CQGCMAIBZGXOAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 616.04, ALogP 7.61, HBA 7, HBD 2, PSA 97.84, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NCc4ccncc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: UXWPGZNWYZLVFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 563.06, ALogP 5.67, HBA 8, HBD 2, PSA 110.73, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(S)n12
InChIKey: PNCWBLPFJAQSMI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 221.31, ALogP 2.54, HBA 5, HBD 1, PSA 30.19, QED 0.59
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: FPAKZDLGEHHCTC-IBGZPJMESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 559.39, ALogP 4.24, HBA 8, HBD 2, PSA 134.13, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: MRYQVTREZKVRMT-HUUCEWRRSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at full length human RXR gamma expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 305.33, ALogP 4.2, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): [O-][n+]1cc(F)cc(CCOc2ccc(Cl)c3ccccc23)c1
InChIKey: NZQBEJYPZLBLEY-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 beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 317.75, ALogP 3.89, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)cc1
InChIKey: KREIDUQOLGDUHL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): Cn1cc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc2n1
InChIKey: AEARWYOPNFDRLM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.46, ALogP 4.02, HBA 3, HBD 0, PSA 21.06, QED 0.66
Compound (SMILES): CCn1c(=O)cc(C)n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XFNDYJNSXSIFOE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(N4CCN(C)CC4)nc(C)n3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: WCLYSPWUHSZWOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 547.61, ALogP 3.97, HBA 9, HBD 1, PSA 86.72, QED 0.5
Compound (SMILES): O=c1[nH]ncc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](O)[C@H](n4cnc5cncnc54)O[C@@H]3CO[P@@](=O)(S)O[C@@H]1[C@@H]2O
InChIKey: UUFRRRQTNZPLFS-RMVKDHQSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 676.52, ALogP 0.37, HBA 18, HBD 5, PSA 237.15, QED 0.14
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(CC2CCCO2)C(=O)CC1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIKey: SMYGUBCHDIVJGQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.41, ALogP 7.14, HBA 6, HBD 3, PSA 74.76, QED 0.25
Compound (SMILES): [3H]CC([3H])C(=O)NCCCC(=O)N[C@@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O
InChIKey: UMZWAAPQAZOKBF-YDOLFNLGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ under DPBS condition
Measurement: Kd = 0.1047 nM (pChEMBL 9.979999542236328)
Descriptors: MW 1277.5