lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: FTPDDXPXUDORBX-AHWVRZQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 475.61, ALogP 4.3, HBA 4, HBD 2, PSA 99.06, QED 0.46
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc(N)c4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: IVGGZYPSQXBUGB-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 119.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.5, ALogP 4.05, HBA 6, HBD 2, PSA 87.38, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): CCC(=O)N(Cc1cccc(Cl)c1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: LUXSQYWXHYZGKS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 550.12, ALogP 5.65, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(-c3ccccc3)cc2)cc1.[Br-]
InChIKey: ZOCJITLWFXJZGH-UHFFFAOYSA-M
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human CKalpha1 assessed as dissociation constant by spectroflurometry
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 289.4, ALogP 3.76, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): CCCSc1nc2c(nnn2CCNC(=S)Nc2ccccc2Cl)c(=O)[nH]1
InChIKey: FPVZZYQFQNGYPT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21 (DE) cells using H3K4me2 substrate incubated for 30 mins by amplex red assay
Measurement: IC50 = 15360 nM (pChEMBL 4.809999942779541)
Descriptors: MW 423.95, ALogP 2.66, HBA 7, HBD 3, PSA 100.52, QED 0.3
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccsc1
InChIKey: ZHAWZXKTPNATHF-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 2304 nM (pChEMBL 5.639999866485596)
Descriptors: MW 559.7, ALogP 4.17, HBA 11, HBD 2, PSA 113.33, QED 0.33
Compound (SMILES): O=c1cc(OCCCn2cc(COn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: CMJKNSPUHYZEKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 418.41, ALogP 2.23, HBA 10, HBD 0, PSA 110.09, QED 0.28
Compound (SMILES): COc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIKey: DAOJQOUJVNZWGK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 435.91, ALogP 4.56, HBA 6, HBD 0, PSA 66.12, QED 0.44
Compound (SMILES): O=C(Nc1ccon1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: IMOUQEWUXBVCKU-HDICACEKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 438.92, ALogP 4.72, HBA 5, HBD 1, PSA 70.84, QED 0.62
Compound (SMILES): C=CC(=O)NCC(NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC
InChIKey: MWULFOCTLISUDK-PRJISGMBSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to human Bcl2A1 incubated for 2 hrs by FBid based competitive FP assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 2601.01
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1
InChIKey: PQBUYIJEDQSTLV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.51, ALogP 4.84, HBA 7, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cncnc3)cc12
InChIKey: FKCUUMKUMMGHNR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.47, ALogP 3.87, HBA 5, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): COc1ccc(CCC(C)(C)O)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: AAYWVTOWQJBOQO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 495.66, ALogP 5.66, HBA 5, HBD 2, PSA 79.23, QED 0.4
Compound (SMILES): Cc1nc(CNC(=O)Nc2c3c(cc4c2CCC4)CCC3)no1
InChIKey: JGQTWTSTUFXCCI-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 inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.37, ALogP 2.68, HBA 4, HBD 2, PSA 80.05, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)C(F)(F)F)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: AQGKTVNMPFJOIN-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 840.88, ALogP 3.79, HBA 12, HBD 2, PSA 194.79, QED 0.19
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C(C)=O)C2
InChIKey: COQMOZVJUSSUKM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.05, ALogP 4.71, HBA 8, HBD 2, PSA 113.52, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: AOHVOSLUDCLZDO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 326.4, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1cc2[nH]ncc2cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: YENOZGNVRCRNCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 374.36, ALogP 2.26, HBA 7, HBD 3, PSA 125.88, QED 0.44
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2ccc(F)cc2F)ncn1
InChIKey: BDOMQJIBYHPTGG-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 400.47, ALogP 3.95, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): CCc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: JROAJNRFRVPOPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 437.45, ALogP 2.57, HBA 8, HBD 2, PSA 109.92, QED 0.65
Compound (SMILES): CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIKey: RXDSEFSJXGLOIL-RBUKOAKNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in baculovirus infected insect cells using s-mephenytoin as substrate incubated for 30 mins in presence of NADPH-regenerating system by fluorescence based assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 449.49, ALogP 4.82, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): C=C(c1ccc2c(c1)CC(C)(C)c1c(N)ncnc1-2)C1CCNCC1
InChIKey: CFHXHGOVQUZDEY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 334.47, ALogP 3.57, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc(OC)c1CNCCO
InChIKey: DSKITFPWOPGEET-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 4766 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.52, ALogP 3.66, HBA 5, HBD 2, PSA 71.03, QED 0.53
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NCC(=O)O)CC[C@@]3(O)[C@H]1C5
InChIKey: JITPSJUABLLMAD-GCQGFVAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 360.41, ALogP 0.22, HBA 6, HBD 4, PSA 102.26, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](NC(=O)C(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: UIEWQARSDPRMDM-BXUZGUMPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.47, ALogP 0.49, HBA 6, HBD 3, PSA 125.04, QED 0.49
Compound (SMILES): Clc1ccccc1-c1nnc(Nc2ncccn2)o1
InChIKey: GCTGYRFOUVGLDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.68, ALogP 2.92, HBA 6, HBD 1, PSA 76.73, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1
InChIKey: CIYJHRJCOLSVOC-RWPZCVJISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2564.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 460.95, ALogP 5.07, HBA 5, HBD 1, PSA 101.24, QED 0.42
Compound (SMILES): O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(c1cc2ccccc2s1)P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: HYQQPPRRPAPTTQ-IRGVIARPSA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal 6His-tagged ST6Gal-1 (Glu44 to Cys406 residues)
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 513.42, ALogP -0.03, HBA 10, HBD 6, PSA 200.41, QED 0.24
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccnc2)no1
InChIKey: OWTJRTKLSNQIEC-QMMMGPOBSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 366.3, ALogP 2.37, HBA 7, HBD 1, PSA 98.73, QED 0.76
Compound (SMILES): N#Cc1ccc(N2C(=O)C3CCc4cc(-c5cnc(Cl)nc5)ccc4N3C2=S)cc1C(F)(F)F
InChIKey: IHGJFDAAXZXGQQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 8075 nM (pChEMBL 5.090000152587891)
Descriptors: MW 499.91, ALogP 5.14, HBA 5, HBD 0, PSA 73.12, QED 0.36
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)NC(=O)CO5)CO3)c2c1
InChIKey: ZFMCWMJGTDHLKI-WVQHILGCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.49, ALogP 2.68, HBA 7, HBD 2, PSA 108.01, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: OGQYTHHSUIARPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.47, ALogP 2.55, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): O=C(NC1CC2C=CC1C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: XFZWXELHABEQJI-AKAQRDPESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 370.45, ALogP 3.34, HBA 3, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NC5CCN(C)CC5)n[nH]c4c3)c(Cl)c2)c1=O
InChIKey: HLLHTJVOLZBUIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 475.98, ALogP 4.17, HBA 5, HBD 2, PSA 83.02, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIKey: MXCWYLRFOQOZOR-MOADCYBESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 537.61, ALogP 4.65, HBA 6, HBD 2, PSA 100.36, QED 0.46
Compound (SMILES): CCCCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: ZKPWJMVLLYKMKH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.52, ALogP 4.21, HBA 3, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): O=C(CNc1ccc([N+](=O)[O-])c2nonc12)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: AUGMWJGUUATTKE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 (DE3) using tryptophan as substrate
Measurement: IC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 579.3, ALogP 2.3, HBA 13, HBD 5, PSA 218.76, QED 0.05
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: ZNVZHRRFBROCGX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.4, ALogP 2.09, HBA 8, HBD 0, PSA 84.7, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIKey: IXEXSFVJBIGUSX-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 4 mins at 37 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.43, ALogP 3.96, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2cc(-c3ccccc3)ccc2O1
InChIKey: NHHZZYAZTAMUGH-QFBILLFUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)CSc1nc(N)c(C#N)c(-c2ccccc2)n1
InChIKey: NZYGXGIPGFEIFS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using 5'-cGMP as substrate measured after 90 mins by colorimetric assay
Measurement: IC50 = 22130 nM (pChEMBL 4.659999847412109)
Descriptors: MW 478, ALogP 5.66, HBA 8, HBD 1, PSA 105.55, QED 0.22
Compound (SMILES): N#Cc1ccc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)cc1
InChIKey: DOARRIUCGBDLPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki = 887.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.34, ALogP 1.92, HBA 6, HBD 1, PSA 122.87, QED 0.78
Compound (SMILES): Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3ccccc3C2=O)c(F)c1
InChIKey: LWBNXPBJBKOWST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3N)[nH]c3ccc(Cl)cc23)c1
InChIKey: SNUCOLGCBTWTDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type recombinant HIV-1 His-tagged p66/p51 reverse transcriptase assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.98, ALogP 4.78, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): O=C(O)CNc1nc(N2CC3(COC3)C2)sc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: LNXMDUNKEKOPLF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.31, ALogP 3.04, HBA 7, HBD 3, PSA 103.79, QED 0.63
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)F)nc3ncnn23)C1
InChIKey: KRGPRRIGJIXIIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of 6xHis-tagged human recombinant PDE4D3 expressed in Sf9 cells by scintillation counting method
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 417.49, ALogP 4.02, HBA 6, HBD 0, PSA 63.39, QED 0.65
Compound (SMILES): O=c1c2ccc(Nc3n[nH]c4cccnc34)cc2ccn1CC1CCC1
InChIKey: FDTKFKAGUXSNQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 345.41, ALogP 3.82, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1OCc1ccccc1
InChIKey: DMKGEKLUTIMDSZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.43, ALogP 3.13, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(Nc3ncccn3)nc2c1
InChIKey: KOEMSQCYTSQEEQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using DYRKtide substrate incubated for 20 mins followed by ATP and [33P] ATP addition and measured after 120 mins
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 279.23, ALogP 3.12, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cc21
InChIKey: RUZPOCVROIIBDX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 386.46, ALogP 4.09, HBA 3, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): N#Cc1nc(Nc2ccccc2)nc2[nH]cnc12
InChIKey: CVPBLNRTHSCHMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 236.24, ALogP 1.97, HBA 5, HBD 2, PSA 90.28, QED 0.71
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(NC(=O)OCC4CC4)CC3)nc12
InChIKey: MSRZLHAFUVUXRZ-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.49, ALogP 3.78, HBA 6, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1C(C)C
InChIKey: NHOBMHRRKXZIQM-BSYVZCAJSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.86, ALogP 4.14, HBA 4, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2cccc(Br)c2)n1
InChIKey: FJQWIWSFPZONQA-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.31, ALogP 2.99, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC4CCNCC4)n3)cc12
InChIKey: PGVADESTEPMAKI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.39, ALogP 2.49, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): O=S(=O)(/C=C\c1ncccc1Cl)c1ccc(Cl)cc1
InChIKey: GPWCCPNKJFDCPI-CLFYSBASSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.86
Compound (SMILES): O=[N+]([O-])CC(c1cccc(C(F)(F)F)c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: JSHSNUYOBHZEBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.4, ALogP 6.26, HBA 2, HBD 1, PSA 58.93, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCNC(=O)CCCC[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O
InChIKey: RBVLBEYLBKXFLK-AQSKMFNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.0147 nM (pChEMBL 10.829999923706055)
Descriptors: MW 4255.71
Compound (SMILES): Cc1cc(F)ccc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: USMKNXXQGTVBHR-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 156.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 419.5, ALogP 4.91, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F
InChIKey: ILINPAZQNCUDMW-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY122 incubated for 30 mins by fluorescence based DIFMUP assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.5, ALogP 3.72, HBA 7, HBD 2, PSA 93.95, QED 0.78
Compound (SMILES): Cc1cc(F)c(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIKey: CYFGTMXTJBDJMC-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 409.46, ALogP 2.79, HBA 5, HBD 2, PSA 76.38, QED 0.68
Compound (SMILES): CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1
InChIKey: MHMYJCLXCVERJZ-CYBMUJFWSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 412.43, ALogP 0.97, HBA 8, HBD 2, PSA 127.58, QED 0.54
Compound (SMILES): Nc1ccc(C(Cn2ccnc2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: IFRHFQXUAFBJFL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 383.45, ALogP 4.54, HBA 5, HBD 3, PSA 84.3, QED 0.35
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1ccccc1
InChIKey: MUGBIESGDOVNEN-UHFFFAOYSA-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 insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 536.01, ALogP 5.52, HBA 7, HBD 2, PSA 88.61, QED 0.27
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)ccnc5[nH]4)c3n2)c1
InChIKey: QAKFIYWPORERRS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.48, ALogP 5.04, HBA 7, HBD 3, PSA 121.2, QED 0.35
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIKey: XXJCQGIQLXORPE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 610.72, ALogP 5.4, HBA 7, HBD 3, PSA 132.55, QED 0.21
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)cc1
InChIKey: OHCHONGYZOJPLR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.39, ALogP 3.56, HBA 4, HBD 2, PSA 87.25, QED 0.47
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccc3C(F)(F)F)CC2)cc1
InChIKey: APCJPIUKTDETBJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 419.44, ALogP 5.27, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: FACINUDEPGDOCE-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate incubated for 5 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 94.34, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(F)cc2F)nc1
InChIKey: VNVUVVNYXQZPNA-UHFFFAOYSA-N
Target: Heat shock protein beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04792
Assay: Binding affinity to HSP27 (79 to 176 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by HSQC NMR analysis
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 252.18, ALogP 3.06, HBA 4, HBD 0, PSA 65.26, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: NVQOYFPSRKROEZ-IYWYXTGQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1296.6
Compound (SMILES): C[C@@H]1N(C(=O)CN)C[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: RGWSJMIMCTVGPJ-DKCNOQQISA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 287.12
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(CO)cc3CN(C)C3CCCCC3)c(=O)[nH]c12
InChIKey: JNESVCTVJBHBIH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 466.56, ALogP 4.22, HBA 5, HBD 4, PSA 97.46, QED 0.42
Compound (SMILES): COc1ccc2ncnc(CCNC(C)=O)c2c1
InChIKey: XIKRGGZCTKMFQJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 245.28, ALogP 1.32, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Cc1cc(C(=O)NC2CC2)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: MYOOJAMYRSNILV-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.44, ALogP 3.6, HBA 5, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(C(=O)Nc3ccccc3)cn2)cn1
InChIKey: OHPLTMNJIZQXSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.5, ALogP 3.15, HBA 8, HBD 4, PSA 127.65, QED 0.45
Compound (SMILES): CN(C)CCOc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIKey: LLMGJESKXNDIDA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.53, ALogP 4.7, HBA 7, HBD 2, PSA 108.5, QED 0.33
Compound (SMILES): O=c1[nH]cc(Nc2ccccc2)cc1-c1cccc2[nH]ccc12
InChIKey: UBSHHMGDGBGNHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) assessed as residual activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.35, ALogP 4.27, HBA 2, HBD 3, PSA 60.68, QED 0.53
Compound (SMILES): CC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1
InChIKey: HIHZKQYDLBEIIU-GDZNZVCISA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: OGA Enzyme Assay: The OGA enzyme catalyses the removal of O-GlcNAc from nucleocytoplasmic proteins. To measure this activity Fluorescein di-N-acetyl-β-N-acetyl-D-glucosaminide (FD-GlcNAc, Kim, Eun Ju; Kang, Dae Ook; Love, Dona C.; Hanover, John A. Carbohydrate Research (2006), 341(8), 971-982) is used as a substrate at a final concentration of 6.7 μM. This fluorogenic substrate becomes fluorescent upon cleavage by OGA, so that the enzyme activity can be measured by the increase in fluorescence detected at 535 nm (excitation at 485 nm).The assay buffer is prepared to give a final concentration of 50 mM H2NaPO3HNa2PO3, 0.01% bovine serum albumin and 0.01% Triton X-100 in water, at pH 7. Compounds to be tested are diluted in pure dimethyl sulfoxide (DMSO) using ten point concentration response curves. Maximal compound concentration in the reaction mixture is 30 or 1 μM. Compounds at the appropriate concentration are pre-incubated with OGA enzyme for 30 minutes before the reaction is started by the addition of substrate. The final enzyme concentration is 3.24 nM or 0.5 nM, for the 30 or 1 μM maximal compound concentration, respectively. Reactions are allowed to proceed for 60 min at room temperature. Then, without stopping the reaction, fluorescence is read. IC50 values are calculated by plotting the normalized data vs. log of the compound and fitting the data using a four parameter logistic equation.
Measurement: IC50 = 0.495 nM (pChEMBL 9.300000190734863)
Descriptors: MW 455.56, ALogP 4, HBA 7, HBD 0, PSA 71.45, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1
InChIKey: CXNMCRVIIASCFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 424.89, ALogP 2.77, HBA 7, HBD 2, PSA 128.18, QED 0.58
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)cc(-c3cccnc3)cc12
InChIKey: QMFWTNFQCYXRCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 584.97, ALogP 5.4, HBA 7, HBD 3, PSA 139.96, QED 0.24
Compound (SMILES): CCNCc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: FPHCUICEDODVGX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.55, ALogP 4.8, HBA 7, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc3ccc(Br)cc3)cc2)cnn1-c1ccccc1
InChIKey: JZPOQLLWKKSDMN-PMERELPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 657.61, ALogP 6.24, HBA 6, HBD 4, PSA 131.14, QED 0.15
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(O)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: MLABGFBWVOMUGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.59, ALogP 2.61, HBA 12, HBD 2, PSA 165.74, QED 0.35
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC[C@H]3CCOC3)c2)c1)Nc1ccccc1Cl
InChIKey: SCEDADZCWDKRNJ-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.93, ALogP 4, HBA 6, HBD 3, PSA 97.28, QED 0.53
Compound (SMILES): CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F
InChIKey: GKJSHSNXECPIRO-MCOZSMFQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.72, ALogP 0.85, HBA 10, HBD 5, PSA 189.15, QED 0.26
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIKey: TTWOHLHTNDZLHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 237.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 377.45, ALogP 2, HBA 6, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: CWNRBNMZAVHSBR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.53, ALogP 2.59, HBA 7, HBD 2, PSA 81.83, QED 0.62
Compound (SMILES): COc1ccc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)cn1
InChIKey: AXBUAXWESOABDN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 340.34, ALogP 2.97, HBA 5, HBD 4, PSA 116.34, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\CCC=CC2=O)cc1
InChIKey: ZEDLHDKTUKZGOJ-DQICWPNBSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human BEL-7402/5-FU cells by colorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 253.34, ALogP 3.61, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: GWTAISADZNYBMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.49, ALogP 5.3, HBA 5, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): CCc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: XWBKNEJOYSLPTE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.54, ALogP 2.7, HBA 6, HBD 0, PSA 48.39, QED 0.79
Compound (SMILES): c1coc(-c2nc3c(NCCc4cccs4)nccc3n2C2CCCC2)c1
InChIKey: CBOOOBHWXPGERF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.5, ALogP 5.52, HBA 6, HBD 1, PSA 55.88, QED 0.48