lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CC(NC(=O)c3sc4nnc(Cl)c(C)c4c3N)C2)c(Cl)cn1
InChIKey: KQHAXBIOQNUZKY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 439.33, ALogP 2.91, HBA 8, HBD 2, PSA 106.26, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccccc2O)cc1
InChIKey: UMMPBVTVVDNCLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.44, ALogP 2.86, HBA 8, HBD 2, PSA 154.24, QED 0.36
Compound (SMILES): Cl.Cn1cc(-c2cn(Cc3ccc(-c4noc(C5(C(=N)N)CC5)n4)cc3)nn2)cn1
InChIKey: UUJLUHKZXDMOBW-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.42, ALogP 1.74, HBA 9, HBD 2, PSA 137.32, QED 0.38
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(C)nc23)ccn1
InChIKey: QBUQIGPHQDSTST-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 270.29, ALogP 2.12, HBA 6, HBD 0, PSA 61.54, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: BYRYHMHOVAQOOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 39210 nM (pChEMBL 4.409999847412109)
Descriptors: MW 408.44, ALogP 2.66, HBA 7, HBD 3, PSA 131.33, QED 0.48
Compound (SMILES): CC1CN(c2ccc3[nH]nc(-c4cnn(C)c4)c3n2)C(C)C(=O)N1C
InChIKey: PRGBWCBVTWAZQG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal His6-tagged FGFR3 (447 to 761 residues) expressed in Sf21 cells using biotinylated EQEDEPEGDYFEWLE peptide as substrate preincubated for 4 hrs followed by substrate addition and measured after 1 hr in presence of ATP by FRET assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 339.4, ALogP 1.41, HBA 6, HBD 1, PSA 82.94, QED 0.76
Compound (SMILES): O=C(c1ccc(Cc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: WXGIEJRIHVXHRR-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 417.48, ALogP 4.86, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): O=C(Cn1nc2cccnn2c1=O)N[C@H](c1ccc(Cl)c(F)c1)C1CC1
InChIKey: OMHUAUJRWUTVRS-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.79, ALogP 1.95, HBA 6, HBD 1, PSA 81.29, QED 0.74
Compound (SMILES): COc1ccc(CCCN[C@@H]2CCCC2CN[C@H]2CCC[C@@H]2CNCCCCN[C@@H]2CCC[C@H]2CN)cc1
InChIKey: QBJJKAKHWAWLLV-HQGRHYPWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 preincubated for 10 mins followed by H3(1-20)K4-dimethylated (K4me2) peptide substrate addition and measured after 30 mins by peroxidase-coupled reaction method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 527.84, ALogP 4.23, HBA 6, HBD 5, PSA 83.37, QED 0.18
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c(O)c2O
InChIKey: XBDRHCHQPQLFMN-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 497.83, ALogP 4.35, HBA 6, HBD 3, PSA 120.77, QED 0.36
Compound (SMILES): O=C1CC(c2ccc(OCCCCN3CCC(Cc4ccccc4)CC3)cc2)Oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)cc(O)c21
InChIKey: SOHPLFZBNPLYPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 730.99, ALogP 9.33, HBA 7, HBD 1, PSA 71.47, QED 0.11
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12
InChIKey: KXWLSHAZHNBLQL-PTEGIHCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 992.18, ALogP 12.15, HBA 10, HBD 1, PSA 112.17, QED 0.06
Compound (SMILES): Cc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(F)cc1
InChIKey: ZGPJDLWDSKSSOK-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.37, ALogP 3.38, HBA 7, HBD 1, PSA 81.12, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CS)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](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O)C(C)(C)S
InChIKey: PCPYGHVGNBYMEY-NTLGPEGMSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-22 probe by fluorescence polarization based competition assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1645
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccccc3O)nc(-c3ccccc3)n2)cc1
InChIKey: YNKPNPQRZWSNLA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.42, ALogP 5.21, HBA 6, HBD 3, PSA 93.86, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2)CC1
InChIKey: IPFQUPYLAIGPDG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 1.79, HBA 7, HBD 0, PSA 71.33, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12
InChIKey: YHVHYWYQEFELOW-HZCBDIJESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human full length recombinant Src using Cdc2 peptide as substrate incubated for 40 mins in presence of [gamma33P-ATP] by radiometric scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.57, ALogP 5.17, HBA 7, HBD 3, PSA 118.95, QED 0.3
Compound (SMILES): NC(=O)c1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1
InChIKey: SXQUFTKPNPGBPE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.3, ALogP 3, HBA 4, HBD 2, PSA 97.97, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: NFMKVTKMAZTQRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 580.17, ALogP 7.13, HBA 6, HBD 3, PSA 92.71, QED 0.2
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1Cl
InChIKey: ONRGJWZQIHEWQH-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 421.89, ALogP 3.73, HBA 5, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): c1ncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)cncc5[nH]4)c3c2)cc1CN1CCCC1
InChIKey: LLXFEEKGZPUHDK-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.62, ALogP 5.75, HBA 5, HBD 2, PSA 76.73, QED 0.34
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(C)(=O)=O)cc4)cc23)c1F
InChIKey: OJSQNPVOVGHDGQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 534.57, ALogP 3.69, HBA 7, HBD 2, PSA 138.95, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCCCNC(=O)CC[C@H](NC(=O)C(CCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: HKXIPSMXGNJKLP-UXCTVBQNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 5788.6
Compound (SMILES): CN1CCN(C(=O)N2CCN(c3ncccc3Cl)CC2)c2ccc(Cl)cc21
InChIKey: VKOQDRQSQQGEAH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.32, ALogP 3.59, HBA 4, HBD 0, PSA 42.92, QED 0.73
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc(C2CCCCC2)cc1
InChIKey: KMVMYZZTCNMIRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.47, ALogP 4.13, HBA 4, HBD 0, PSA 33.95, QED 0.85
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccccn3)ccc2n1
InChIKey: VGOBORHJXSMGPS-ZRDIBKRKSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of recombinant human N-terminal His6-tagged 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells using Biotin-H4K2Ome2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 31320 nM (pChEMBL 4.5)
Descriptors: MW 360.46, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: AMNFQPNPGQJGOD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90a (unknown origin)
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 469.54, ALogP 3.77, HBA 6, HBD 5, PSA 139.2, QED 0.22
Compound (SMILES): CNc1cc(F)cc2c(NCCCN)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO
InChIKey: QGUMEINGUYVNKR-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 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 427.44, ALogP 2.42, HBA 6, HBD 6, PSA 149.34, QED 0.3
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc5[nH]ccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: LNSQQXAMSPLGOU-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 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 426.52, ALogP 4.95, HBA 5, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): C=Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: APJGSHNZRJYNOB-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 319.41, ALogP 3.43, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.Cl
InChIKey: IDKGJWLNHMOMIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.63, ALogP 5.31, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: AQEBZIBVCYGQOG-XVPUUEGOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1268.53
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccc(OC(F)(F)F)cc2)sc2c1CCOC2
InChIKey: QIUWAVVPEDEKEZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.53, ALogP 5.48, HBA 6, HBD 2, PSA 68.82, QED 0.45
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIKey: PLSJPAJKYULYEV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 549.63, ALogP 5.45, HBA 6, HBD 4, PSA 131.24, QED 0.14
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCCC(=O)NO)cc3o2)cc1.Cl
InChIKey: HDHBTUFDSFLMOP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal GST-tagged full length HDAC-1 expressed in baculovirus infected in Sf9 cells using Boc-Lys (q-Ac)-AMC as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 35.95 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.52, ALogP 3.55, HBA 8, HBD 3, PSA 121.47, QED 0.21
Compound (SMILES): c1ccc(Nc2cc3c(cn2)ncn3CC2CC2)cc1
InChIKey: GYSKOUFUCVGMOT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 264.33, ALogP 3.58, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1
InChIKey: VOIWMCKLADJVNH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.49, ALogP 5.78, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4c3OCCN4)c2)no1
InChIKey: FBWJJQJEQGOXKO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 6552 nM (pChEMBL 5.179999828338623)
Descriptors: MW 409.45, ALogP 3.95, HBA 8, HBD 4, PSA 126.23, QED 0.51
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(N)ccnc21
InChIKey: JJZUUYQZQJZUTO-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 = 39930 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.34, ALogP 3.46, HBA 5, HBD 1, PSA 69.87, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12
InChIKey: LSOXRTZMAQVATA-MXVIHJGJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated Qpatch electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 568.99, ALogP 5.52, HBA 7, HBD 3, PSA 118.95, QED 0.28
Compound (SMILES): COc1ccc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)c(OC)c1
InChIKey: DKBFZCFKFJJGHW-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 = 754.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 361.38, ALogP 2.07, HBA 7, HBD 1, PSA 117.54, QED 0.74
Compound (SMILES): COc1ccc(Cc2c(C)c3ccc(OCC(O)CN4CCC(C(N)=O)CC4)cc3oc2=O)c(Br)c1
InChIKey: XLHKVQGCPKCMLY-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 559.46, ALogP 3.4, HBA 7, HBD 2, PSA 115.23, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2cccc(F)c2)n1
InChIKey: AWTCHHGOLRGURG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.46, ALogP 4.51, HBA 4, HBD 3, PSA 87.63, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: BAYPVMBUXFMRNT-HZHRSRAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.28, ALogP 2.25, HBA 6, HBD 5, PSA 137.04, QED 0.2
Compound (SMILES): CCCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: KOQNIDRCVFTKKZ-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 = 568.7 nM (pChEMBL 6.25)
Descriptors: MW 367.49, ALogP 3.82, HBA 3, HBD 3, PSA 70.23, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: DGOAHIPAQKENGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.48, ALogP 3.29, HBA 6, HBD 1, PSA 100.62, QED 0.62
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CNCCC(=O)O)c2ccccc12
InChIKey: VSIIPXVABDRONW-WGSAOQKQSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 397.56, ALogP 5.7, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): C=CCN(C)C(=O)c1cnc2[nH]cc(-c3ccc4nccc(Cl)c4c3)c2c1
InChIKey: KHNUNRTYYWJLRW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 376.85, ALogP 4.69, HBA 3, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=S1(=O)C=Cc2cccnc2O1
InChIKey: YWFTXZLJLGZWAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 64110 nM (pChEMBL 4.190000057220459)
Descriptors: MW 183.19, ALogP 0.77, HBA 4, HBD 0, PSA 56.26, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1Cl)NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: QFNVIXMGBNRDRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 371.83, ALogP 2.8, HBA 5, HBD 3, PSA 98.83, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)Nc2ccc(C(C)C)cc2)CC1.Cl
InChIKey: XVAGFQLCFQWGDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 423.6, ALogP 5.14, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2Cl)c1Cl
InChIKey: QYCFHBDOJSLVRL-DGCLKSJQSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.37, ALogP 4.87, HBA 7, HBD 3, PSA 93.29, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(-c3ccccc3)nc2C(=O)NCC(C)(C)N2CCOCC2)cc1
InChIKey: KCWFYZKTHNIUSY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.53, ALogP 2.78, HBA 7, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4OC
InChIKey: CVCPLNZYEXWBPN-LNRBDPHZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 499.52, ALogP 3.24, HBA 8, HBD 3, PSA 107.11, QED 0.34
Compound (SMILES): Fc1ccccc1C1Nc2ccc3ccccc3c2C2C=CCC21
InChIKey: AYIPFKKBJMBCJJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells transfected with ARR2 PB-eGFP assessed as inhibition of DHT-induced transcriptional activity measured after 3 days by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 315.39, ALogP 5.81, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: KMGGJEXWMXOKGP-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 72.84 nM (pChEMBL 7.139999866485596)
Descriptors: MW 578.69, ALogP 3.85, HBA 7, HBD 2, PSA 126.15, QED 0.24
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1
InChIKey: UYMDIJRCZKBEMY-AJHAWQTOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 467.54, ALogP 3.94, HBA 7, HBD 2, PSA 85.73, QED 0.54
Compound (SMILES): O=C(N1CCN(Cc2ccccc2)CC1)N1CCNc2cc(Cl)ccc21
InChIKey: JVHHVNDMLYXVHU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 370.88, ALogP 3.51, HBA 3, HBD 1, PSA 38.82, QED 0.88
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(=O)c2c(OCc3ccccc3Br)cccc2o1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: ZXYRDFXYTBPYIB-PLZPTFKGSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 601.49, ALogP 4.59, HBA 7, HBD 2, PSA 123.94, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCc2cnc[nH]2)cc1OCc1ccccc1
InChIKey: XBDVUPNUNZHFJB-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 378.43, ALogP 2.92, HBA 4, HBD 3, PSA 96.11, QED 0.56
Compound (SMILES): COCCCNc1nccc2c1nc(-c1ccco1)n2C1CCCC1
InChIKey: KGVWTVWVLCZLQS-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 = 19920 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.43, ALogP 4.25, HBA 6, HBD 1, PSA 65.11, QED 0.65
Compound (SMILES): O=c1c2c(ccc3nc(-c4cccnc4)sc32)ncn1C1CC1
InChIKey: UZKITQOBTXEXSY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused recombinant human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.38, ALogP 3.4, HBA 6, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): O=C(O)CNc1nc(N2CCCCCCC2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: XKWLXAKFBPFTBX-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 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 438.55, ALogP 4.82, HBA 6, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): FC(F)(F)Oc1cc(-c2c[nH]c3ncccc23)cc2cccnc12
InChIKey: ZAMSTFCALPVSOC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.28, ALogP 4.68, HBA 3, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: TZKOWTJXSWSPFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 498.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.44, ALogP 2.03, HBA 6, HBD 1, PSA 70.59, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2c(O)cccc2s1
InChIKey: HUTRTAUAQNIHBN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 208.24, ALogP 1.96, HBA 4, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIKey: FWANKJAOTQAHHR-KWRHIPAJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to human partial length TRKA expressed in mammalian expression system by kinomescan method
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 814.88, ALogP 3.84, HBA 13, HBD 2, PSA 174.68, QED 0.14
Compound (SMILES): OC(CNC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1
InChIKey: GHMRSCYBFHYOPJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.67, ALogP 5.45, HBA 4, HBD 2, PSA 35.5, QED 0.37
Compound (SMILES): COc1ccc(CNc2nc(N3CCCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: LXBHOEUEIAWDGH-KRWDZBQOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 497.99, ALogP 2.82, HBA 9, HBD 3, PSA 125.39, QED 0.41
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(Cl)cn3)oc12
InChIKey: MVECGIRDEOUDKZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 397.81, ALogP 4.69, HBA 6, HBD 0, PSA 70.79, QED 0.47
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: HDQVURZQHZFYSY-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 580.56, ALogP 5.16, HBA 5, HBD 1, PSA 68.78, QED 0.35
Compound (SMILES): CN(Cc1c(-c2cccc(C(F)(F)F)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
InChIKey: PSQIQBRDMNUHKA-IBGZPJMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.53, ALogP 4.36, HBA 7, HBD 2, PSA 83.28, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.Cl
InChIKey: FZPVYWKWFZZYRV-APTPAJQOSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 transfected in human tsA201 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 432.45, ALogP 1.57, HBA 7, HBD 3, PSA 148.92, QED 0.49
Compound (SMILES): CC(C)=CC(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: WIBOODKYDGCRQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 405.5, ALogP 3.45, HBA 4, HBD 2, PSA 90.98, QED 0.72
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: MROVHIZKKLRMMY-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 338.37, ALogP 1.68, HBA 6, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIKey: PVLXFMAKABZOPF-YVLRYLSESA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant human N-terminal GST-tagged IRAK1 (194 to 712 residues) expressed in baculovirus expression system using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 864.06, ALogP 2.96, HBA 13, HBD 2, PSA 176.11, QED 0.27
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: HXWHMGRKFCPEKN-BHEJXMHWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1172.44
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)NCCN4CCOCC4)cc3)c(=O)[nH]c12
InChIKey: UMTBCDLZQQIIBT-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 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 467.5, ALogP 2.02, HBA 6, HBD 4, PSA 115.56, QED 0.42
Compound (SMILES): CCCCOC(=O)CC1c2cc(OC)cc(OC)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FNNKVLYGGSXHFR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 515.51, ALogP 4.34, HBA 7, HBD 0, PSA 99.21, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2)c1
InChIKey: LNHDAGVVMIOYTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.69, ALogP 3.71, HBA 10, HBD 2, PSA 104.32, QED 0.4
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1cccnc1)C2C
InChIKey: ADIMLYDNRFSNCC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 553.08, ALogP 4.14, HBA 5, HBD 1, PSA 99.68, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: RLWIQKPYEREBED-YZZKORDDSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2272.61
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1ccc(-c2ccccc2OC)cn1
InChIKey: LWUNSMZFIDCFLH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.46, ALogP 5.16, HBA 6, HBD 0, PSA 70.54, QED 0.41
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc(NC5CCCC5)c4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: SMCZUPOUEWETFN-LJQANCHMSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 470.62, ALogP 5.82, HBA 6, HBD 2, PSA 73.39, QED 0.47
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3cccc(OC(F)F)c3)nc2c1
InChIKey: QGRJSFQOKHUSCT-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.29, ALogP 4.67, HBA 5, HBD 0, PSA 61.56, QED 0.59
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(Cl)ccn3)oc12
InChIKey: SBJLUOMJLKMCLH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 397.81, ALogP 4.69, HBA 6, HBD 0, PSA 70.79, QED 0.47
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1Cl)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: QDMIUPFTQQFXKM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 427.31, ALogP 4.08, HBA 5, HBD 1, PSA 77.4, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1.[Br-]
InChIKey: DVQLNRXSASBYHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 319.38, ALogP 3.28, HBA 2, HBD 1, PSA 42.21, QED 0.73
Compound (SMILES): CCCCCn1cc(-c2ccc(C)cc2C)nc1N.Cl
InChIKey: KZIGCHCMOSAYIV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 257.38, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.82
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4c(ccn4C)c3n2C2CCCCC2)o1
InChIKey: RPIGHLXKDWUGDT-DTQAZKPQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000007b JAK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 4.68, HBA 7, HBD 0, PSA 92.88, QED 0.34
Compound (SMILES): O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)C1(O)O
InChIKey: ZTTWUCSGHUBHMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 493.73, ALogP 2.8, HBA 4, HBD 2, PSA 74.6, QED 0.25
Compound (SMILES): Nc1ccccc1NCc1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1
InChIKey: PNDVBTSXOVWGKY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.26, ALogP 3.07, HBA 6, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccccn2)cc1
InChIKey: HTRWIOXPFBBBCH-CCVNUDIWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 499.56, ALogP 3.46, HBA 9, HBD 3, PSA 144.21, QED 0.27
Compound (SMILES): N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1nnc(Br)s1
InChIKey: PPZONJBKAANLPU-XVNBXDOJSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escherichia coli BL21 (DE3) using RRADDSDDDD as substrate incubated for 10 mins in presence of [gamma-33P]-ATP by scintillation counting assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 396.18, ALogP 2.46, HBA 8, HBD 2, PSA 142.04, QED 0.35
Compound (SMILES): O=c1c2ccccc2n2c(=S)[nH]nc2n1CCC(F)(F)F
InChIKey: OEKJJYKFVXFNPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.29, ALogP 2.66, HBA 5, HBD 1, PSA 55.09, QED 0.74
Compound (SMILES): NC(=O)c1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cc1
InChIKey: MTKMJDNBKXJUGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 467.53, ALogP 1.88, HBA 9, HBD 3, PSA 148.49, QED 0.23
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: RLXZDTAKQQZSEM-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 566.53, ALogP 5.23, HBA 5, HBD 1, PSA 68.78, QED 0.38