lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(O)CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HPUBEZVMGBMZPM-KSVNGYGVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 26466 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.49, ALogP -0.33, HBA 10, HBD 5, PSA 154.65, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4(O)CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MSUZJNFNBRXSAD-GRXQJBFDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 5533 nM (pChEMBL 5.260000228881836)
Descriptors: MW 458.52, ALogP 0.06, HBA 10, HBD 5, PSA 154.65, QED 0.39
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: XRKDGSUSNQVNDT-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 383.58, ALogP 6.15, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: GAQGDWHISKJLGD-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 399.58, ALogP 5.85, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)C4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HXKAJVZWXLHCCF-PCUSSDDASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.55, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GUPHFJZEHZLAPY-PCUSSDDASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 1913 nM (pChEMBL 5.71999979019165)
Descriptors: MW 466.5, ALogP 0.1, HBA 10, HBD 5, PSA 154.65, QED 0.32
Compound (SMILES): O=c1cc(-c2ccc(-c3cccc(-c4cc(=O)c5ccccc5o4)c3)cc2)oc2ccccc12
InChIKey: WKIQPLYBWAHSLW-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cloned cPLA2 expressed in HEK293 cells
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)oc2ccccc12
InChIKey: YQQFWTHRAHFRMC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cloned cPLA2 expressed in HEK293 cells
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4OC)nc32)[C@H](O)[C@@H]1O
InChIKey: QQFDLSRUWARKPH-RZNSVPNRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 3862 nM (pChEMBL 5.409999847412109)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): O=c1cc(-c2cccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)c2)oc2ccccc12
InChIKey: ATBFVHXRFRVXOQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cloned cPLA2 expressed in HEK293 cells
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ccncn3)cc2Cl)c1
InChIKey: SSNRTALFAXFKNE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.76, ALogP 4.59, HBA 4, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)C1CCCCC1
InChIKey: XUDBTOFDMYBQSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 322.43, ALogP 2.02, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in human HEK293 cells
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in human HEK293 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in human HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in human HEK293 cells
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): CCCC(CCC)C(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: FCGKZIRRZCVIGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 338.47, ALogP 2.65, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in human HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): CC(/C=C/[C@@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-OXBIILCZSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to RXRbeta
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WIEPDHSIJOOHOZ-BDYUSTAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 466.59, ALogP 4.6, HBA 4, HBD 3, PSA 95.24, QED 0.4
Compound (SMILES): c1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: LLJRXVHJOJRCSM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: HEPQZLAAWOEYMZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 362.41, ALogP 3.24, HBA 6, HBD 1, PSA 72.34, QED 0.6
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1CN
InChIKey: SJEOECKFMZUIFE-UXFYUNLUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 461.91, ALogP 0.68, HBA 10, HBD 4, PSA 149.44, QED 0.4
Compound (SMILES): NC(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: ABGDLYABGFCQLB-CTWCOEIASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor Q167E mutant expressed in COS7 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 525.31, ALogP 0.33, HBA 9, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(C)c2C)CC1
InChIKey: DQPJVNQWPBLBAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) using GST-SLP-76 as peptide substrate incubated for 10 mins in presence of [gamma-33P]ATP by scintillation counter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 621.87, ALogP 6.13, HBA 7, HBD 2, PSA 94.64, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc12
InChIKey: RFRYEGZKLVLBMV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cloned cPLA2 expressed in HEK293 cells
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O
InChIKey: LFMYNZPAVPMEGP-PIDGMYBPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(-c3c(-c4ccccc4)oc4ccccc4c3=O)cc2)oc2ccccc12
InChIKey: DKAAIRCEBVCHAT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cloned cPLA2 expressed in HEK293 cells
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: YLDHRDIOVUTLTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) using GST-SLP-76 as peptide substrate incubated for 10 mins in presence of [gamma-33P]ATP by scintillation counter assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 523.68, ALogP 4.06, HBA 7, HBD 1, PSA 85.85, QED 0.47
Compound (SMILES): CC(/C=C/[C@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-JFCAQSKFSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: ASHKGQSWULXZOV-SHVIVCPWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 248.28, ALogP 0.27, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: OFSIBXOWPSRGLA-RPFQZYLTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.31, ALogP 1.08, HBA 4, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): O=c1ccccn1CC1CCCNC1
InChIKey: CRXGPVZZFUWGAF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCN(C(=O)/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: VIZAAKZNZOJRNG-DWLYSLLYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.55, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CC(/C=C/CN(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: MUAWNZBLKUQMAM-HMSDUJDUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 343.51, ALogP 5.3, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: PQPQJCKYWXRQJD-DWLYSLLYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.54, ALogP 5.7, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CC(C)(C(=O)O)N1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)C1
InChIKey: QIDWKMNIWOOQON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.14, ALogP 5.72, HBA 5, HBD 2, PSA 82.11, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4[N+](=O)[O-])nc32)[C@H](O)[C@@H]1O
InChIKey: KGJGOXOKAVSJGV-PCUSSDDASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 511.5, ALogP 0.01, HBA 12, HBD 5, PSA 197.79, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KNJFZQGPIMLBJM-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Activity at adenosine A3 receptor expressed in HEK293 cells by inhibition of isoprotenol-stimulated cAMP gated channel
Measurement: ED50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.5, ALogP 0.42, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)C1CCCCC1)C2
InChIKey: PUAFUZDTMVHXBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 322.43, ALogP 1.5, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc([N+](=O)[O-])c4)nc32)[C@H](O)[C@@H]1O
InChIKey: LEVYHWDETTZZKX-PCUSSDDASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.5, ALogP 0.01, HBA 12, HBD 5, PSA 197.79, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: QXYKBAKDCVFRMY-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 21465 nM (pChEMBL 4.670000076293945)
Descriptors: MW 450.5, ALogP 0.61, HBA 9, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#C[C@H](C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: CFAZRMAXEYJQGT-JPLXVROMSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 404.43, ALogP -1.25, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): CCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: PFHQSNAQKZORAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 268.34, ALogP 0.33, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: ZTRWXFFYFBYLJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 282.37, ALogP 0.72, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: GSDOCCQCQXIOCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 406.33, ALogP 2.45, HBA 3, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): CCCCCCCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: UDVMICRJXWINTB-ZKYGTFQSSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity to RXRgamma
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.7, ALogP 8.04, HBA 2, HBD 1, PSA 40.54, QED 0.2
Compound (SMILES): CCCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: KQRUCMPFAOHXEQ-WEGNKRRCSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.6, ALogP 6.4, HBA 2, HBD 1, PSA 40.54, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(OC)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: GEOZIXJKQJZEIY-NICAYJAGSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): CC(/C=C/CN(c1cc(C(C)(C)C)cc2c1CCC2(C)C)C(C)C)=C\C(=O)O
InChIKey: ATXJSKRTXBCBTN-BFHPBESDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.58, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CN1CCCC(Cn2ccccc2=O)C1
InChIKey: FMWYSRDSTFSEEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 206.29, ALogP 1.19, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
InChIKey: BVHSHDLWBLTBGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1ccccn1CC1CCNCC1
InChIKey: WLPUWPRHPIZJQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: NJUNLFLTZKMXMQ-NJESZQPCSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 371.57, ALogP 6.09, HBA 2, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ABOGMJLHJDETEP-UGCAPWQASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 24057 nM (pChEMBL 4.619999885559082)
Descriptors: MW 478.55, ALogP 1.39, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O
InChIKey: SESOMNINYWTXPA-OZSDWXKXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.88, ALogP 0.93, HBA 10, HBD 4, PSA 140.57, QED 0.43
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MHCRJYQDBVSROS-NICAYJAGSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 2481 nM (pChEMBL 5.610000133514404)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): CCCC(CCC)C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: XBYJCVDSFWJBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 338.47, ALogP 2.13, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CC(/C=C/CN(CC1CC1)c1cc(C(C)(C)C)cc2c1CCC2(C)C)=C\C(=O)O
InChIKey: FMOOFUIGTSVHCO-UABRHEIZSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.59, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): NCCc1c[nH]c2cccc(F)c12
InChIKey: QTNVDKAISCZLHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): NCCc1c[nH]c2cc(F)ccc12
InChIKey: BQTOKMYKZPCPRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: LLDXOPKUNJTIRF-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human cloned beta-2 adrenergic receptor expressed in Sf9 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.9, ALogP 4.44, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: PQUKTZDZZRYNRP-XYJQQDCNSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.55, ALogP 5.76, HBA 2, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): Cc1cccc2c(CCN)c[nH]c12
InChIKey: SGGBZKQTWMKXHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MLKUZGWWFQVOBN-IFNZLIBBSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.55, ALogP 5.84, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: KLOMLLAPAMKOJE-GMAHTHKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 418.54, ALogP 4.02, HBA 4, HBD 3, PSA 95.24, QED 0.58
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WVYNHNGKKPVPMO-BDYUSTAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.61, ALogP 3.99, HBA 4, HBD 3, PSA 118.1, QED 0.38
Compound (SMILES): NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: YAJPEEZBYVRBIB-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity against mu opioid receptor by stimulation of [35S]GTP-gamma-S binding in CHO-hgamma cells
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 465.56, ALogP 3.37, HBA 4, HBD 3, PSA 118.1, QED 0.4
Compound (SMILES): NC(=O)c1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: YALMCURVZITNRZ-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity against mu opioid receptor by stimulation of [35S]GTP-gamma-S binding in CHO-hgamma cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.51, ALogP 2.8, HBA 4, HBD 3, PSA 118.1, QED 0.57
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: ORFHSHFAWAJFLG-GMAHTHKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 445.57, ALogP 3.42, HBA 4, HBD 3, PSA 118.1, QED 0.54
Compound (SMILES): CCCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: VPKYLHQTQYEJLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 296.39, ALogP 1.11, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCCCCCCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: CWOKTKYGRFERNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 366.53, ALogP 3.06, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MIGJPNZBHHEELG-JCSMHIBFSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.52, ALogP 5.45, HBA 2, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): O=c1ccccn1CC1CCN(Cc2ccccc2)CC1
InChIKey: JLXAMBVJCCMIFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1
InChIKey: POYSBCQIOOZMFS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse recombinant sPLA2 G2A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.43, ALogP 2.69, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: DZMJXDNARSAZFB-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transactivation of RXRgamma in CV1 cells by cotransfection assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.58, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.46
Compound (SMILES): Cc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIKey: IAUGVDTWTMEFGP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse recombinant sPLA2 G2A
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.4, ALogP 2.44, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
InChIKey: FBWNMEQMRUMQSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 616.83, ALogP 4.48, HBA 10, HBD 1, PSA 103.3, QED 0.11
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LFIFGNCFEBAIHA-XSAWFYHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 884, ALogP 0.28, HBA 10, HBD 10, PSA 308.24, QED 0.05
Compound (SMILES): CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: PWUXIWBJRPNBHD-CRFWSCARSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 8473 nM (pChEMBL 5.070000171661377)
Descriptors: MW 460.54, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): Oc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: YSVCQFYCUWODIY-RBBKRZOGSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.96, ALogP 4.78, HBA 6, HBD 1, PSA 56.51, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FQBRFEMDBUBWQS-WNQWXAGVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells
Measurement: Ki = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.52, ALogP -0.08, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: UZMVNVNNMNSBTP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.69, ALogP 6.95, HBA 5, HBD 0, PSA 91.13, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: PXJWGKDQRNBYKI-HUHPYHTRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 622.83, ALogP 3.45, HBA 7, HBD 4, PSA 159.77, QED 0.21
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LFIFGNCFEBAIHA-JCOUAQLOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor was determined
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 884, ALogP 0.28, HBA 10, HBD 10, PSA 308.24, QED 0.05
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
InChIKey: AITZMTQUXXOZQF-QYEGGPJFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC5R expressed in HEK293 cell
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 620.21, ALogP 4.97, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LTNSZIYAGMZDDY-GUNATADUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 869.98, ALogP -0.06, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC[C@@H]1C(N)=O
InChIKey: LXTAEWNPSMNHDX-GOSISDBHSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.91, ALogP 4.01, HBA 6, HBD 2, PSA 93.37, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1C(N)=O
InChIKey: MRMPJCJPMMLVBE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.88, ALogP 2.86, HBA 7, HBD 2, PSA 102.6, QED 0.6
Compound (SMILES): COC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: LJNUYDJKKBIGJB-KRWDZBQOSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.9, ALogP 3.11, HBA 7, HBD 2, PSA 102.6, QED 0.52
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: MAFMSYWPKNBAHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 563.7, ALogP 7.45, HBA 5, HBD 0, PSA 74.06, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N(C)C
InChIKey: QANFVYUCQKENPQ-CYBMUJFWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.93, ALogP 4.08, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): [11CH3]Nc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-BJUDXGSMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc([C@H](CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human recombinant noradrenaline transporter
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.48
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WICQDDCNCVTFDX-VJGNERBWSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 523.67, ALogP 5.06, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-]
InChIKey: SVWWALKTOHAUAD-MHMFGPJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 535.31, ALogP 1.73, HBA 9, HBD 3, PSA 162.95, QED 0.19
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
InChIKey: RBLCKVWSBGCRJN-KWRHIPAJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC5R expressed in HEK293 cell
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 616.18, ALogP 5.6, HBA 5, HBD 1, PSA 68.78, QED 0.24
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-JHOUSYSJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIKey: PWFBZASPUNGGAM-KVQBGUIXSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of ferrous substituted Bacillus subtilis LuxS
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 268.29, ALogP -2.25, HBA 7, HBD 6, PSA 153.11, QED 0.16
Compound (SMILES): N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIKey: PWFBZASPUNGGAM-HCWXCVPCSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of ferrous substituted Bacillus subtilis LuxS
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 268.29, ALogP -2.25, HBA 7, HBD 6, PSA 153.11, QED 0.16
Compound (SMILES): COc1cc(OC)cc(-c2cccc(-c3ccc(O)cc3)c2)c1
InChIKey: MWVCWBDXUJZBEC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)c1
InChIKey: BHIIXYUVEXKWSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 404.89, ALogP 6.71, HBA 2, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(-c3cc(OC)cc(OC)c3)c2)cc1
InChIKey: MDKFFJFTEBNHAN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2ccccc2-c2ccc(O)cc2)c1
InChIKey: WBVVLROKTBXXTP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2-c2cc(OC)cc(OC)c2)cc1
InChIKey: YTEAKYDIQLKHMB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1
InChIKey: DADMQAUVBPTTDT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): Oc1ccc(-c2cccc(-c3cc(O)cc(O)c3)c2)cc1
InChIKey: LJGAJDBWKXSBGO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-HXSHIISNSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1N
InChIKey: DPUNFIBGNOBPIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.2, ALogP 2.04, HBA 4, HBD 2, PSA 95.14, QED 0.87
Compound (SMILES): CC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: OLDNCOKMXZXSQN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 564.73, ALogP 5.7, HBA 6, HBD 0, PSA 101.48, QED 0.29
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: OFJRNBWSFXEHSA-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 528.47, ALogP 4.25, HBA 9, HBD 2, PSA 120.03, QED 0.32
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(-c3ccccc3)c2)s1
InChIKey: BCBYBNIDJGIOQL-UXMRNZNESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 477.63, ALogP 5.42, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccc(Cl)cc2)s1
InChIKey: MEGLXJYQFSBUAK-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.97, ALogP 4.41, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
InChIKey: JYZXGURJKNAFPT-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor transfected with HEK293 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.52, ALogP 4.77, HBA 4, HBD 2, PSA 77.84, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIKey: QGRRJJFZKZREIR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): O=c1[nH]c2ccccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: YXCWBNCDJZEBKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 277.28, ALogP 2.78, HBA 3, HBD 3, PSA 81.77, QED 0.5
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: SQUBJXXBYMPOFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 276.3, ALogP 2.65, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LHQWPYOYDRVMFI-QFIPXVFZSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKC epsilon at 5 uM ATP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): COc1cccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c1
InChIKey: PGGCRGAETLNAJC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha 2A adrenergic receptor by radioligand binding assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: JJZIJKXUHDFVGX-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3561 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.39, ALogP 3.35, HBA 6, HBD 1, PSA 70.04, QED 0.73