lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3cccc([N+](=O)[O-])c3)c2)c2c(=O)[nH]cnc21
InChIKey: TUGVBKCLUKZSLL-LICLKQGHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 483.49, ALogP 4, HBA 8, HBD 2, PSA 159.6, QED 0.19
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCC(=O)N2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: CGUUEXPGOQNCJE-VCIADJTKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 834.94, ALogP 3.77, HBA 12, HBD 2, PSA 189.19, QED 0.16
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)NC1=CC(C2CC2)=CC1
InChIKey: GSBMBRRRCWHIEM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 289.38, ALogP 4.12, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c2c(N3CCOCC3)nc(Cl)nc21)Nc1ccc(F)c(F)c1
InChIKey: QXPAJJLRYLWOSZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 549.37, ALogP 3.7, HBA 8, HBD 1, PSA 94.28, QED 0.37
Compound (SMILES): OCc1c(Cl)nc2sccn12
InChIKey: PWHRIJYPBNUZLZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 658000 nM (pChEMBL 3.180000066757202)
Descriptors: MW 188.64, ALogP 1.54, HBA 4, HBD 1, PSA 37.53, QED 0.74
Compound (SMILES): CNCCOc1ccc(N2Nc3cc(O)ccc3-c3c2c2ccc(O)cc2oc3=O)cc1
InChIKey: RVTQUEREFMHYHS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 431.45, ALogP 3.95, HBA 8, HBD 4, PSA 107.2, QED 0.28
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](n2cc(C(N)=O)nn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SQJFIPDCBJGJJO-UXEZOGPHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 725.78, ALogP 4.91, HBA 11, HBD 3, PSA 197.07, QED 0.22
Compound (SMILES): C[C@@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)c(F)c1)c1ccccc1
InChIKey: OKGLBSJVBKAPTH-MRXNPFEDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 102.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 414.48, ALogP 5.28, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): COC(=O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIKey: BKXNBWBCGFFRHY-CSKARUKUSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 279.3, ALogP 3.68, HBA 4, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccco1
InChIKey: CTWOPVCTOKUEIS-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 362.43, ALogP 2.41, HBA 6, HBD 0, PSA 54.51, QED 0.71
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(N)(CO)C3)nn12
InChIKey: TWWHWWIJYYNVCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.42, ALogP 1.51, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): Cc1cc(F)cc2c(Nc3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnnc12
InChIKey: CDHXGEMVDNDKPE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 444.52, ALogP 4.11, HBA 8, HBD 2, PSA 82.1, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)OCCCCCO[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: TUMVBSIBURICOB-INIZCTEOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 44.59 nM (pChEMBL 7.349999904632568)
Descriptors: MW 498.53, ALogP 2.97, HBA 8, HBD 0, PSA 132.18, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2c(CC(=O)NC3CCCC3)[nH]c3ccccc23)cc1
InChIKey: JEUMFDJQEPHVBC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor measured by radioligand-based affinity assay
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.47, ALogP 4.33, HBA 2, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): CCCC[N+]([O-])(CCc1c[nH]c2ccccc12)CCC1CCCCCC1
InChIKey: IBYKMYNUVIYRGE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 106.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.55, ALogP 6.19, HBA 1, HBD 1, PSA 38.85, QED 0.32
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc3c(ccc4cc(N(C)C)ccc43)c2)C(=O)C2CCCCC2)c1
InChIKey: VCJORYQVWHIIPE-CPNJWEJPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.67, ALogP 7.36, HBA 4, HBD 0, PSA 49.85, QED 0.15
Compound (SMILES): CN(c1ccc2c(c1)B(O)OC2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZBRZJLORLZZCPW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.59
Compound (SMILES): CC1N=CC(c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)=N1
InChIKey: JTYIDARLAQQHPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant Clk1 (130 to end residues) using ERMRPRKRQGSVR peptide as substrate incubated for 40 mins in presence of [gamma 32P-ATP] and ATP by radiometric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.4, ALogP 4.78, HBA 5, HBD 0, PSA 63.64, QED 0.53
Compound (SMILES): O=C(NCCCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccccc1
InChIKey: ICDPIRBWMXWASN-RKCWLVDCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 504.55, ALogP 1.54, HBA 10, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): C[C@H](CCC(=O)NCCOc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VIGUERPKCOEEGG-QSTCOJNESA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.83, ALogP 4.24, HBA 6, HBD 4, PSA 138.95, QED 0.32
Compound (SMILES): CC1CCCCN1c1ncc2[nH]nc(-c3ccc(N4CCN[C@H](C)C4)nc3)c2n1
InChIKey: AVBMVXZGAUWXIR-GICMACPYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 392.51, ALogP 2.59, HBA 7, HBD 2, PSA 85.86, QED 0.71
Compound (SMILES): CC1(C)C2CC=C(C3SCC(=O)N3Cc3ccccc3)C1C2
InChIKey: DWGWVWGLNLEWCL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.47, ALogP 4.08, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: SBRSLGJXCCTXLV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.12
Compound (SMILES): COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1
InChIKey: ILVHWAYOTZNMME-ZIUUJSQJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of homozygous CFTR F508del mutant in human HBE cells by trans-epithelial current clamp assay
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 550.74, ALogP 5.72, HBA 5, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCCC1
InChIKey: REBZZEDLLSTDTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Inhibition of TEV cleavage site-fused His6-tagged WNK1 (194 to 483 residues) (unknown origin) expressed in Rosetta (DE3) cells using GST-OSR1(314 to 344) peptide as substrate incubated for 2 hrs by kinase-glo luminescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.15, ALogP 4.6, HBA 5, HBD 1, PSA 89.31, QED 0.41
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc(F)c(S(=O)(=O)NC4CCCC4)c3)cs2)cc1O
InChIKey: TULONPVTYWMUOS-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 536.63, ALogP 4.38, HBA 7, HBD 5, PSA 140.65, QED 0.28
Compound (SMILES): CCN(CC)Cc1ccc(-c2cnc(N)c(C(=O)NC[C@@](C)(O)C(F)(F)F)n2)cc1
InChIKey: QUDKWWAEPQBWLW-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.46, ALogP 2.61, HBA 6, HBD 3, PSA 104.37, QED 0.6
Compound (SMILES): Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1Cc2cccnc2C1
InChIKey: KJPMCJKEKZQPGD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 520.59, ALogP 5.38, HBA 7, HBD 2, PSA 92.12, QED 0.32
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N1c1ncnc(N)c1C#N
InChIKey: SBZGELIJZQGBGD-LIRRHRJNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.93, ALogP 4.01, HBA 8, HBD 1, PSA 113.72, QED 0.49
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(OC(=O)c2cccs2)c1
InChIKey: MEAPGUVEUAEOFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 157.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.55, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): Cc1ccsc1[C@H](CCN1[C@@H]2CC[C@H]1C[C@H](n1c(C)nnc1C(C)C)C2)NC(=O)C1CCCC1
InChIKey: GLLOZIYSQGWSLE-KIHHCIJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 18.91 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.73, ALogP 5.69, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): Brc1ccccc1-c1nnn[nH]1
InChIKey: YHVBXKTXLJTDRI-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd = 1446000 nM (pChEMBL 2.8399999141693115)
Descriptors: MW 225.05, ALogP 1.63, HBA 3, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccccc1F
InChIKey: BDUFVYRIKPOCJP-JTQLQIEISA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 248.26, ALogP 1.06, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCCC2)cc1)c1ccccc1
InChIKey: POPWPHIGQFWRDK-IHOKFDBFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 507.63, ALogP 6.99, HBA 4, HBD 1, PSA 75.44, QED 0.28
Compound (SMILES): FC(F)(F)c1cc(Nc2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)ccn1
InChIKey: DAUJJRGBBVBVPE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 537.55, ALogP 6.6, HBA 9, HBD 2, PSA 99.01, QED 0.26
Compound (SMILES): CCn1cc(Nc2ncc3ccn(-c4ccc(OC)cc4)c3n2)cn1
InChIKey: JSRSGNJGYXKOAC-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 334.38, ALogP 3.39, HBA 7, HBD 1, PSA 69.79, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: IATSQDNCRGSWGA-UDKICSLYSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 614.73, ALogP 2.58, HBA 12, HBD 3, PSA 187.68, QED 0.37
Compound (SMILES): O=C(NCCCCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccccc1
InChIKey: OOZCAXPJGVJMCS-TXJANDSUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 518.57, ALogP 1.93, HBA 10, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ncc(-c3ccn[nH]3)n2n1
InChIKey: NHPCBYZJPFVBOT-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant ATR incubated for 40 mins by fluorescence based analysis
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.41, ALogP 1.74, HBA 8, HBD 1, PSA 89.16, QED 0.6
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1ccc(Cl)cc1
InChIKey: FEBVAUSHDQINRQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.77, ALogP 3.49, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc(C(F)(F)F)cc2)s1
InChIKey: LMESNLGRPUNHNQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 375.38, ALogP 4.2, HBA 6, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CN1CCN(C(=O)COc2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)CC1
InChIKey: XQEGAUOKYWANEV-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.45, ALogP 3.05, HBA 6, HBD 0, PSA 78.69, QED 0.65
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N1CCCC1)C2
InChIKey: AGPCPYSTRMOJMO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 436.49, ALogP 4.34, HBA 5, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCOCC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: JIQXDEBHIPISOT-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 806.96, ALogP 6.22, HBA 9, HBD 4, PSA 181.71, QED 0.08
Compound (SMILES): CCOC(=O)c1cc(O)n(-c2ccc(CS(=O)(=O)NC)cc2)n1
InChIKey: IUVOCTGHOJVDTM-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.37, ALogP 0.8, HBA 7, HBD 2, PSA 110.52, QED 0.75
Compound (SMILES): N#Cc1ccc(Oc2cnccc2SCCCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: LIGSYZCDYFTIKT-UHFFFAOYSA-M
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of 6-CFL uptake preincubated for 30 mins followed by incubation with 6-CFL and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 41250 nM (pChEMBL 4.380000114440918)
Descriptors: MW 364.43, ALogP 4.86, HBA 5, HBD 1, PSA 83.21, QED 0.48
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIKey: NAGKYJATVFXZKN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type human STING in HEK cells
Measurement: EC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.89, ALogP 4.64, HBA 4, HBD 1, PSA 62.55, QED 0.64
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3c(F)c(F)c(c(F)c3F)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KWTLWMHGSUOSHU-KHKKPXNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 2203.46
Compound (SMILES): O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1cn2ccccc2n1
InChIKey: QGFZDGFJYXGLAW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): CN(C)c1ccn2cc(-c3ccccc3)nc2c1
InChIKey: XKXZDWNOOGBAAQ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 237.31, ALogP 3.07, HBA 3, HBD 0, PSA 20.54, QED 0.68
Compound (SMILES): COc1cncc(-c2cccc3nc([C@@H]4CC[C@H](C)N4c4nc(N)nc(N)c4C#N)n(-c4cccc(F)c4)c(=O)c23)c1
InChIKey: RLGDGKWUNBYKRD-FYSMJZIKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kgamma expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 563.6, ALogP 4.15, HBA 11, HBD 2, PSA 161.86, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2cc3c4c(nccc4c2)-c2ccccc2C3=O)CC1
InChIKey: YGVWGBFLSMRALL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 479.58, ALogP 5.05, HBA 6, HBD 0, PSA 54.9, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3cc4c(cc3C2)OC(C)(C)C=C4)cc1O
InChIKey: WJRHETAREHGGMI-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of isotopically-labeled PPAR-gamma (unknown origin) assessed as inhibition constant by competitive inhibition assay
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 350.41, ALogP 4.5, HBA 4, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2nc(-c3cnc(OCF)cn3)ccc2F)N=C1N
InChIKey: FGYDSMNLCZHWED-QZTJIDSGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.45, ALogP 2.1, HBA 8, HBD 1, PSA 120.42, QED 0.73
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: AMHWRJBEKUEFFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1438.52
Compound (SMILES): COc1cc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)ccn1
InChIKey: CMWKIZCTJVNUGN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 540.71, ALogP 7.22, HBA 6, HBD 0, PSA 81.35, QED 0.3
Compound (SMILES): Cc1cccc(CN2CCN(C(=O)c3cc4ccc(Oc5cnc(-c6nc(-c7ccc(C(F)(F)F)cc7)no6)cn5)cc4n3C)CC2)c1
InChIKey: AWTJOEITWWNZHX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 653.67, ALogP 6.76, HBA 9, HBD 0, PSA 102.41, QED 0.19
Compound (SMILES): C=CC(=O)N1CCN(C(=O)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)[C@H](C)C1
InChIKey: STTAPQNGVRKNPQ-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells using kinase substrate 22 incubated for 30 mins in presence of ATP
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 499.93, ALogP 4.39, HBA 7, HBD 1, PSA 96.89, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4cc(Br)ccc4O)nn3)c3c(N)ncnc32)C1
InChIKey: UBHLHPSNEOTFKI-CYBMUJFWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) in human U2OS assessed as reduction in c-Jun phosphorylation level incubated for 80 mins by Western blot analysis
Measurement: EC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 510.36, ALogP 2.47, HBA 10, HBD 2, PSA 140.87, QED 0.4
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)c1
InChIKey: IPELOICYMSBTLW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 464.55, ALogP 2.93, HBA 7, HBD 5, PSA 140.65, QED 0.35
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC2CN(O)C2)CC1=O
InChIKey: PEIRNEHIHFTFFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.56, ALogP 1.89, HBA 9, HBD 2, PSA 102.65, QED 0.55
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(C)c1ccc(OC)cc1
InChIKey: UUYJCXUHALSHPN-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 475.59, ALogP 5.24, HBA 6, HBD 2, PSA 86.13, QED 0.46
Compound (SMILES): C[N+]1(CC(=O)O)CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1
InChIKey: JCXLKLYQJLKPPT-UHFFFAOYSA-O
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 567.71, ALogP 6.99, HBA 3, HBD 2, PSA 69.22, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CCc2c(O)cccc21
InChIKey: WLIIYWYPTKLMOZ-ZRDIBKRKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]NECA from A2AAR in rat striata assessed as inhibition constant in presence of N6-cyclopentyladenosine by radioligand competitive binding assay
Measurement: Ki = 9920 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC2O
InChIKey: ZRMSLRNSBLMRCT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.5, ALogP 5.69, HBA 5, HBD 2, PSA 80.68, QED 0.48
Compound (SMILES): Oc1ccc2oc(C(c3ccc(Cl)cc3)n3cncn3)cc2c1
InChIKey: XVSKQUAVZGEZOT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 325.76, ALogP 4.02, HBA 5, HBD 1, PSA 64.08, QED 0.62
Compound (SMILES): C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1O[C@@H](C)CNC4=O
InChIKey: RZRSOLZCLWVUTL-NEPJUHHUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 397.41, ALogP 2.17, HBA 7, HBD 1, PSA 80.99, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc21
InChIKey: BCVWHCZZMRYGLH-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 378.48, ALogP 3.05, HBA 4, HBD 2, PSA 90.01, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2F)n(C2CCS(=O)(=O)C2)n1
InChIKey: NJLNWMMMFIEHFN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 401.85, ALogP 2.36, HBA 6, HBD 1, PSA 90.29, QED 0.83
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: NCQBHTMKZRMQJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.46, ALogP 5.54, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
InChIKey: XSSZBMPRNHMAKY-VJZHMDQISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.53, ALogP 4.38, HBA 5, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): C=C(C)[C@]1(O)CC[C@@]2(C)C3=Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](O)C[C@@H]2[C@@]12CCC(=O)OC2
InChIKey: GHODSEBRMSIFPD-INHLPVAQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human Erythrocyte incubated for 20 mins by Ellman reagent based spectrophotometry
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 519.59, ALogP 4.05, HBA 8, HBD 2, PSA 119.09, QED 0.45
Compound (SMILES): Cn1nc(COc2cccc([C@@H](NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1C(=O)O
InChIKey: FXACROVNCYAZSZ-DQEYMECFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 490.56, ALogP 3.61, HBA 7, HBD 2, PSA 105.92, QED 0.5
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@@H]1CN(C3CCOCC3)C[C@H]12
InChIKey: BDGYETAZOZBDHE-NVXWUHKLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.39, ALogP 2.02, HBA 6, HBD 0, PSA 52.41, QED 0.83
Compound (SMILES): CN1CCCC1c1cc2cc(O)ccc2o1
InChIKey: NGISPBRYVSLHBT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.91, HBA 3, HBD 1, PSA 36.61, QED 0.8
Compound (SMILES): CC(C)C(=O)n1cnc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: VVVZYZBXJIASFJ-UCOYUEEVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 563.83, ALogP 6.68, HBA 5, HBD 0, PSA 64.43, QED 0.37
Compound (SMILES): Cn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: VXKMMESSJCOTLH-MRXNPFEDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 613.91, ALogP 4.59, HBA 10, HBD 0, PSA 115.41, QED 0.14
Compound (SMILES): NC(=O)c1ccc(OCC2CCCCC2)cc1
InChIKey: MJTCIHDRDLBAGL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 233.31, ALogP 2.74, HBA 2, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](N)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: AHZDEQHQWPPABS-YSSFQJQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 487.61, ALogP 3.04, HBA 7, HBD 3, PSA 131.64, QED 0.51
Compound (SMILES): COc1ccc(C)cc1C1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)CC1c1cccc(C(F)F)n1
InChIKey: DFQBJQIHQMYWTB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of homozygous F508del/F508del CFTR mutant in HBE cells incubated for 18 to 24 hrs by trans-epithelial current clamp assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 537.59, ALogP 5.12, HBA 6, HBD 1, PSA 98.25, QED 0.35
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)c3ccccc3Br)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: YDHOUBISSJWACC-CDITWBNYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated C57BL/6 mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 3 hrs with LPS and for 30 mins with compound prior to nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.36, ALogP 6.14, HBA 5, HBD 1, PSA 90.7, QED 0.22
Compound (SMILES): CC(C)(O)[C@H]1OC2CC[C@@]3(C)[C@@](O)(CC[C@H]4C[C@]5(OCNc6ccccc65)C(=O)[C@@]43C)C2=CC1=O
InChIKey: LPWZGPBWXQYPSN-HGIHGATESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by absorbance based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.59, ALogP 3.24, HBA 7, HBD 3, PSA 105.09, QED 0.57
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C(F)(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: CCSQCFFXUWSLHY-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.44, ALogP 4.48, HBA 6, HBD 2, PSA 99.36, QED 0.68
Compound (SMILES): COC(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: SQUCUUVFSUCLCC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A in human KYSE-150 cells assessed as increase in H3K9me3 level
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 3.8, HBA 7, HBD 2, PSA 97.47, QED 0.52
Compound (SMILES): CC(C)CN(C)CC[C@@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1
InChIKey: FUPVZSMPRGEENS-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 561.69, ALogP 5.82, HBA 5, HBD 2, PSA 79.26, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DCTIEAJBYIVGGX-TWRYEDMNSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1402.75
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(C)cc2)n1
InChIKey: KDQFYXLIEUAYIS-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CNc1nc(NCC(NC(=O)CCl)c2ccccc2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1
InChIKey: NUWMKTLXXRJCGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 637.75 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.97, ALogP 3.19, HBA 8, HBD 5, PSA 132.54, QED 0.31
Compound (SMILES): O=C1CCc2cccc(Oc3nc(Nc4ccc(N5CCOCC5)cc4)nc4ccccc34)c21
InChIKey: UJZAVUDHRVVDAL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.51, ALogP 5.13, HBA 7, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ccnc3ccc(Cl)cc23)c1
InChIKey: HSTDKMMJNWMGTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 333.8, ALogP 3.28, HBA 4, HBD 2, PSA 85.08, QED 0.77
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccccn3)ccc(Br)c2-c2c(O)ccc(C)c21
InChIKey: WEKHVEAKZGNQJZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.32, ALogP 5.39, HBA 4, HBD 1, PSA 59.42, QED 0.56
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: QKEUFTAZOLHEAI-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 425.45, ALogP 5.09, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): NCCCNCCCCNCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: RPUUVOATUZVRNA-HNKWHGCMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.85, ALogP 4.48, HBA 11, HBD 7, PSA 155.79, QED 0.11
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: SKKNCIZNJFJOGY-MVPSLEAZSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from Lymnaea stagnalis Acetylcholine-binding protein measured after 1 hr by liquid scintillation counter
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1702.92
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(O)c4c(ccc(F)c4OC)N[C@@H]3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: DKMVCOVCNPWGTO-CMWCKQEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from guinea pig brain membrane MOP incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 434.51, ALogP 2.64, HBA 7, HBD 2, PSA 80.26, QED 0.42
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc3ccccc23)[C@H]2C=C[C@@H]1C2
InChIKey: WTPIGNHVGDJGTP-YHFSLCLQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.56, ALogP 3.7, HBA 6, HBD 3, PSA 113.24, QED 0.48
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2cccc(O)c2)n1
InChIKey: YVROYAJTQDFPJR-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 375.31, ALogP 2.53, HBA 6, HBD 3, PSA 114.02, QED 0.37
Compound (SMILES): CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIKey: NKEHMZYMDBKRAN-WGQQHEPDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MTase activity of SARS-CoV-2 NSP14 expressed in Escherichia coli BL21(DE3) using GpppA and SAM as substrate preincubated for 15 mins followed by SAM addition incubated for 15 mins by LC-MS/MS analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 498.52, ALogP 0.54, HBA 10, HBD 4, PSA 168.56, QED 0.3
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)/C=C/C(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: MSSHYRGSWURQPK-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 17460 nM (pChEMBL 4.760000228881836)
Descriptors: MW 483.5, ALogP 3.07, HBA 9, HBD 3, PSA 136.08, QED 0.18