lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)CO[C@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: KKBFOTYNXNALDL-DDJUNUMASA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)CO[C@@H]4[C@@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: KKBFOTYNXNALDL-CFCSBEMISA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)CO[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: ZZFMFTWPZGRQOZ-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)CO[C@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: ZZFMFTWPZGRQOZ-DDJUNUMASA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)CO[C@@H]3[C@@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: ZZFMFTWPZGRQOZ-CFCSBEMISA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CO[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XVCZLNUAXKZKDJ-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COCP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SGTRXBOHKNAQIL-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@H]3[C@H](O)[C@@H](COCP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SGTRXBOHKNAQIL-LDEAJGAESA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@@H](O)[C@@H](COCP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SGTRXBOHKNAQIL-CFCSBEMISA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COCP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XOUWODPTOSDQLV-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@H]2[C@H](O)[C@@H](COCP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XOUWODPTOSDQLV-LDEAJGAESA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): O=C1C(Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: OVBRVYHGBQUXHR-DUSLRRAJSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 442.93, ALogP 3.82, HBA 5, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1c(Cl)cccc1Cl
InChIKey: GAGKUUGPUIUMTQ-INIZCTEOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 481.39, ALogP 6.29, HBA 4, HBD 3, PSA 85.94, QED 0.32
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1
InChIKey: LECOXVSYFKTZFV-AGRFSFNASA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli UTI89 FimH-mediated biofilm formation after 48 hrs by crystal violet staining-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.43, ALogP 0.2, HBA 7, HBD 5, PSA 128.48, QED 0.48
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ncccn3)cc2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WPKIJRWTLKEINB-XZWHSSHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 675.76, ALogP 5.08, HBA 10, HBD 1, PSA 154.45, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: NRQDADMALYCZRS-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 632.13, ALogP 5.28, HBA 8, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: NSHYVINYILHRSE-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 654.76, ALogP 5.24, HBA 10, HBD 1, PSA 141.56, QED 0.19
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccoc2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: YQHWRZZKVJNNRF-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.65, ALogP 4.22, HBA 9, HBD 1, PSA 141.81, QED 0.29
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc3ccccc3s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WWHNQKFQSNLMJV-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 653.78, ALogP 5.84, HBA 9, HBD 1, PSA 128.67, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(C#N)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CVVHOHJSDOXQHD-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 622.7, ALogP 4.5, HBA 9, HBD 1, PSA 152.46, QED 0.27
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LPFCTHKQDJQMKZ-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 642.68, ALogP 4.54, HBA 10, HBD 1, PSA 171.81, QED 0.15
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(N)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LMQCATAQOPHFKU-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 612.7, ALogP 4.21, HBA 9, HBD 2, PSA 154.69, QED 0.21
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccnc(C)n2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: ZUAARVAWKRMMKW-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.69, ALogP 3.73, HBA 10, HBD 1, PSA 154.45, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccncn2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: PFMLCVXNUAYRKJ-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.66, ALogP 3.42, HBA 10, HBD 1, PSA 154.45, QED 0.23
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CQAQXBDVMQFNRY-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 54050 nM (pChEMBL 4.269999980926514)
Descriptors: MW 615.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.27
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(Br)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LWGMZHQYPYIDNE-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 15780 nM (pChEMBL 4.800000190734863)
Descriptors: MW 676.58, ALogP 5.39, HBA 8, HBD 1, PSA 128.67, QED 0.24
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: AOMAGJKZRYWVSR-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 666.58, ALogP 5.93, HBA 8, HBD 1, PSA 128.67, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WRDLOSBDTWAIDW-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 666.58, ALogP 5.93, HBA 8, HBD 1, PSA 128.67, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CJWQEWHQGBRSST-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 657.74, ALogP 4.64, HBA 10, HBD 1, PSA 147.13, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1Cl
InChIKey: CPKXFLMGGNEACL-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 662.16, ALogP 5.29, HBA 9, HBD 1, PSA 137.9, QED 0.23
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(F)cc(F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: KBBJHTXSCSXDMI-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 633.67, ALogP 4.91, HBA 8, HBD 1, PSA 128.67, QED 0.26
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DMOKFCLZFJWEED-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 733.68, ALogP 6.67, HBA 8, HBD 1, PSA 128.67, QED 0.15
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: FYVSRKUXYNCOSD-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 744.58, ALogP 6.41, HBA 8, HBD 1, PSA 128.67, QED 0.2
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)c1
InChIKey: IHLNTALYMUYCDD-URLMMPGGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 713.76, ALogP 4.2, HBA 12, HBD 1, PSA 181.27, QED 0.18
Compound (SMILES): CC(CN1C(=O)S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C1=O)(CC(F)(F)F)CC(F)(F)F
InChIKey: KSFQOHIAWRETBP-XGICHPGQSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 495.36, ALogP 6.36, HBA 4, HBD 1, PSA 57.61, QED 0.38
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4CCC[C@]35C)[C@@H]1CCC2=O
InChIKey: RHKHISPXHVJNPF-BEEALFCHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]androstenedione as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 288.43, ALogP 4.12, HBA 2, HBD 0, PSA 29.6, QED 0.63
Compound (SMILES): C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ISJVDMWNISUFRJ-HKQXQEGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]androstenedione as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 272.43, ALogP 4.76, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): C[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WPLCXMVUVAWRQC-GPFHPJNKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]androstenedione as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 288.43, ALogP 3.98, HBA 2, HBD 0, PSA 29.6, QED 0.63
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC(O)(CC)CC)CC[C@@H]23)C[C@H]1O
InChIKey: CCJKDZZJQKPBID-IHLVXOQFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after 16 hrs
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 430.67, ALogP 6.09, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CC)CC(O)(CC)CC)CC[C@@H]23)C[C@H]1O
InChIKey: OYLJUVWAROMPTG-SEIUTMEKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after 16 hrs
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 458.73, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.35
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CC(O)(CC)CC)CC[C@@H]23)C[C@H]1O
InChIKey: OILLQCLQUXHGBN-PWPPSVFISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after 16 hrs
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 486.78, ALogP 7.51, HBA 3, HBD 3, PSA 60.69, QED 0.28
Compound (SMILES): COc1cc(-c2nnc(SCc3ccc(C)cc3)o2)ccc1O
InChIKey: MMSNHBSKHGCXCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma after 4 hrs
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 328.39, ALogP 4.05, HBA 6, HBD 1, PSA 68.38, QED 0.71
Compound (SMILES): CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21
InChIKey: RMWAWFQZNQXANZ-KRWDZBQOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 388.3, ALogP 5.43, HBA 4, HBD 0, PSA 47.78, QED 0.6
Compound (SMILES): CCCC(C1CC1)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21
InChIKey: NLZBSIOTBMXFKJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 402.33, ALogP 5.82, HBA 4, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): COCC(C)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21
InChIKey: SIOLFVXVJUWTBT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.26, ALogP 4.28, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): CC[C@H](COC)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21
InChIKey: ZXVYJALWEMWQCF-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.29, ALogP 4.67, HBA 5, HBD 0, PSA 57.01, QED 0.63
Compound (SMILES): CC[C@@H](COC)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21
InChIKey: ZXVYJALWEMWQCF-ZDUSSCGKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 392.29, ALogP 4.67, HBA 5, HBD 0, PSA 57.01, QED 0.63
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3ccc(C)cc3C)ccnc21
InChIKey: YAEWFYUWTRVDFK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 347.46, ALogP 4.74, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(C)c(C)cc3C)ccnc21
InChIKey: RYKYKDNADHUDIU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 361.49, ALogP 5.05, HBA 4, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(C)c(C)c(C)c3C)ccnc21
InChIKey: OREBQYLHZWYERO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.52, ALogP 5.36, HBA 4, HBD 0, PSA 47.78, QED 0.62
Compound (SMILES): CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(C(F)(F)F)cc3Cl)ccnc21
InChIKey: PIPKFMZTGLLJSZ-KRWDZBQOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.85, ALogP 5.8, HBA 4, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(OC(F)F)cc3Cl)ccnc21
InChIKey: YWRIOXBMMCYSQH-KRWDZBQOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 419.86, ALogP 5.38, HBA 5, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(OC)cc3Cl)ccnc21
InChIKey: FXOACBIOORTTBF-SFHVURJKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.88, ALogP 4.79, HBA 5, HBD 0, PSA 57.01, QED 0.64
Compound (SMILES): CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(OC)cc3Cl)ccnc21
InChIKey: FXOACBIOORTTBF-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 383.88, ALogP 4.79, HBA 5, HBD 0, PSA 57.01, QED 0.64
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(C)c(OC)cc3Cl)ccnc21
InChIKey: VORRZOOEKLUJIC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 397.91, ALogP 5.1, HBA 5, HBD 0, PSA 57.01, QED 0.6
Compound (SMILES): CCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cn1
InChIKey: KECSFHUCLJADFZ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.53, ALogP 3.63, HBA 8, HBD 2, PSA 101.8, QED 0.38
Compound (SMILES): CCC(=O)c1ccc(N(C)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: CKIITEBNXSZOPN-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.57, ALogP 4.26, HBA 7, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): CCC(=O)c1ccc(N(CC)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: WXSOOMLDZMLHSK-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.6, ALogP 4.65, HBA 7, HBD 1, PSA 80.12, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc2c(c1)CCCN2C(=O)CSc1nnc(CNc2ccccc2)n1CC
InChIKey: QNRVSCWHXQMUFN-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 479.61, ALogP 4.16, HBA 8, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc2c(c1)CCN2C(=O)CSc1nnc(CNc2ccccc2)n1CC
InChIKey: CQERYMWLNOCZRQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 3.77, HBA 8, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): CCC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: GSJNKCRTOMCTCE-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.53, ALogP 4.94, HBA 8, HBD 1, PSA 85.84, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: WKPXBRXYHLEYBZ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 437.53, ALogP 4.52, HBA 9, HBD 1, PSA 95.07, QED 0.3
Compound (SMILES): CCC(=O)c1ccc2nc(CSc3nnc(CNc4ccccc4)n3CC)oc2c1
InChIKey: ZBNKHYTUZXSRAJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.53, ALogP 4.94, HBA 8, HBD 1, PSA 85.84, QED 0.3
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C(=O)C(C)C)ccc2o1
InChIKey: GXWZYUDVRIKHLF-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.55, ALogP 5.18, HBA 8, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): CCC(=O)c1ccc2oc(CS(=O)(=O)c3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: SKPCOGUGEMUBGO-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 453.52, ALogP 3.62, HBA 9, HBD 1, PSA 119.98, QED 0.38
Compound (SMILES): CCC(O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: QGZOQGPGDBNWJR-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 423.54, ALogP 4.79, HBA 8, HBD 2, PSA 89, QED 0.37
Compound (SMILES): CC/C(=N/O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: QOBVYIXLGUUPOY-PKAZHMFMSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.54, ALogP 4.93, HBA 9, HBD 2, PSA 101.36, QED 0.17
Compound (SMILES): CC/C(=N/OC)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: OQCPCJVTTMLEJK-VEILYXNESA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.57, ALogP 5.1, HBA 9, HBD 1, PSA 90.36, QED 0.2
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2ccccc2o1
InChIKey: LPRVHISKPCBEKC-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.46, ALogP 4.34, HBA 7, HBD 1, PSA 68.77, QED 0.49
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(OC)ccc2o1
InChIKey: RDCSKURCHJKAEP-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 395.49, ALogP 4.35, HBA 8, HBD 1, PSA 78, QED 0.44
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C)ccc2o1
InChIKey: UEPGUFCINZEGNJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.49, ALogP 4.65, HBA 7, HBD 1, PSA 68.77, QED 0.47
Compound (SMILES): CCc1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: ITCGLKWRNNWZSE-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 393.52, ALogP 4.91, HBA 7, HBD 1, PSA 68.77, QED 0.43
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(F)ccc2o1
InChIKey: UNAAMPXHSVCMMN-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 383.45, ALogP 4.48, HBA 7, HBD 1, PSA 68.77, QED 0.47
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(Cl)ccc2o1
InChIKey: FDQHWYWHEXQBOH-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.91, ALogP 5, HBA 7, HBD 1, PSA 68.77, QED 0.44
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2ccc(Cl)cc2o1
InChIKey: SXXIIWDKNIMVOA-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 399.91, ALogP 5, HBA 7, HBD 1, PSA 68.77, QED 0.44
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C(F)(F)F)ccc2o1
InChIKey: FGPOSMGIWJYVKX-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 433.46, ALogP 5.36, HBA 7, HBD 1, PSA 68.77, QED 0.4
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(OC(F)(F)F)ccc2o1
InChIKey: VXTLJIRADXWIRX-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 449.46, ALogP 5.24, HBA 8, HBD 1, PSA 78, QED 0.37
Compound (SMILES): Br.N=C(N)SCc1ccccc1Sc1ccccc1CSC(=N)N
InChIKey: GDHGBEWCGMSATJ-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.55, ALogP 4.09, HBA 5, HBD 4, PSA 99.74, QED 0.46
Compound (SMILES): Br.N=C(N)SCc1cc(F)ccc1Sc1ccc([N+](=O)[O-])cc1CSC(=N)N
InChIKey: UCZFPSMTCPFTQP-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 4.14, HBA 7, HBD 4, PSA 142.88, QED 0.23
Compound (SMILES): Br.N=C(N)SCc1ccccc1Sc1ccc(F)cc1CSC(=N)N
InChIKey: RPUSMBJHHYXIFC-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.54, ALogP 4.23, HBA 5, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): Br.N=C(N)SCc1cc(F)ccc1Sc1ccc(F)cc1CSC(=N)N
InChIKey: KQTYWNBWNAAZEI-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 4.37, HBA 5, HBD 4, PSA 99.74, QED 0.43
Compound (SMILES): Br.CS(=O)(=O)c1ccc(Sc2ccc(F)cc2CSC(=N)N)c(CSC(=N)N)c1
InChIKey: HPUALEMTFFJMRQ-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.63, ALogP 3.63, HBA 7, HBD 4, PSA 133.88, QED 0.37
Compound (SMILES): Br.COc1ccc(Sc2ccc(F)cc2CSC(=N)N)c(CSC(=N)N)c1
InChIKey: GWMHIDILXDAKLE-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.57, ALogP 4.24, HBA 6, HBD 4, PSA 108.97, QED 0.4
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(Cn3cnc4ccccc43)cc2)c1C
InChIKey: KXEGSRYENWAYGG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 458.54, ALogP 5.16, HBA 6, HBD 1, PSA 90.02, QED 0.38
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(C)nc4ccccc43)cc2)c1C
InChIKey: MCGCJFJGNKEDPW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 472.57, ALogP 5.47, HBA 6, HBD 1, PSA 90.02, QED 0.35
Compound (SMILES): CCc1nc2ccccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: QKHHIXDFXAGGQQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 486.6, ALogP 5.72, HBA 6, HBD 1, PSA 90.02, QED 0.32
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: NEOVVLWTAJNEGT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 500.62, ALogP 6.11, HBA 6, HBD 1, PSA 90.02, QED 0.28
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: YABUJJGOFUBCLX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 514.65, ALogP 6.5, HBA 6, HBD 1, PSA 90.02, QED 0.24
Compound (SMILES): CCCCc1nc2ccc(C)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: GYQLFYZRZOFFKO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 528.68, ALogP 6.81, HBA 6, HBD 1, PSA 90.02, QED 0.23
Compound (SMILES): CCCCc1nc2ccc(OC)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: YKXROLRWINCJGF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 544.68, ALogP 6.51, HBA 7, HBD 1, PSA 99.25, QED 0.22
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: QGSWJFKEWYYDIG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 549.1, ALogP 7.15, HBA 6, HBD 1, PSA 90.02, QED 0.21
Compound (SMILES): CCCCc1nc2ccc(Br)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: PDVOEHGCFMJVQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.55, ALogP 7.26, HBA 6, HBD 1, PSA 90.02, QED 0.19
Compound (SMILES): CCCCc1nc2ccc(F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: ZQVLYQIYBWIADD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 532.64, ALogP 6.64, HBA 6, HBD 1, PSA 90.02, QED 0.23
Compound (SMILES): CCCCc1nc2ccc(C(F)(F)F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: BZQHFABDJBRUMK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 582.65, ALogP 7.52, HBA 6, HBD 1, PSA 90.02, QED 0.19
Compound (SMILES): CCCCc1nc2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: PSQMXFUCTHDZBE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]AngII from type 1 angiotensin 2 receptor in bovine adrenal cortex
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.65, ALogP 6.41, HBA 8, HBD 1, PSA 133.16, QED 0.15
Compound (SMILES): N[C@]1(C(=O)O)C[C@@]1(F)CP(=O)(O)O
InChIKey: VHMPIZVLCHCGBT-UHNVWZDZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells coexpressing Gq/Gi and EAAC1 assessed as intracellular calcium production measured every 1.5 secs for 60 secs by Fluo-4-AM based fluorometry
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 213.1, ALogP -0.94, HBA 3, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): Cl.N[C@]1(C(=O)O)C[C@@]1(F)CS(=O)(=O)O
InChIKey: PQTHXGXNBISIRO-JBUOLDKXSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells coexpressing Gq/Gi and EAAC1 assessed as intracellular calcium production measured every 1.5 secs for 60 secs by Fluo-4-AM based fluorometry
Measurement: EC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 213.19, ALogP -1.23, HBA 4, HBD 3, PSA 117.69, QED 0.5
Compound (SMILES): Cl.N[C@]1(C(=O)O)C[C@@]1(F)C(O)P(=O)(O)O
InChIKey: MSQLQOVEXZDONU-HAXARLPTSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells coexpressing Gq/Gi and EAAC1 assessed as intracellular calcium production measured every 1.5 secs for 60 secs by Fluo-4-AM based fluorometry
Measurement: EC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 229.1, ALogP -1.62, HBA 4, HBD 5, PSA 141.08, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCC(=O)Nc2ccc3c(c2)CCS3(=O)=O)CC1
InChIKey: LQIXWOTXLOMZTN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.57, ALogP 3.77, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCCNc2ccc3c(c2)CCS3(=O)=O)CC1
InChIKey: UZVGRPOORJEDHS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.59, ALogP 4.25, HBA 5, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCCCNc2ccc3c(c2)CCS3(=O)=O)CC1
InChIKey: BPNGXXPWVUKDRR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 436.62, ALogP 4.64, HBA 5, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)CCS3(=O)=O)CC1
InChIKey: CYNURBUBXQDYMK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.56, ALogP 3.86, HBA 5, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCOc2ccc3c(c2)CCS3(=O)=O)CC1
InChIKey: MCSUHVXBTUZJGE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.55, ALogP 3.82, HBA 5, HBD 0, PSA 72.91, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)OCS3(=O)=O)CC1
InChIKey: XPZKXUOYDIWNOW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 410.54, ALogP 3.65, HBA 6, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)OCCS3(=O)=O)CC1
InChIKey: GBFSJWYMFPNGEN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 424.56, ALogP 3.69, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)NNS3(=O)=O)CC1
InChIKey: DFHPAPBEFMIDKH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.54, ALogP 3.14, HBA 6, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)CCC3=O)CC1
InChIKey: HDWCHQSQXHCARG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.51, ALogP 4.65, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)CCCCC3=O)CC1
InChIKey: LDZPPKAVVXOLGD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.56, ALogP 5.43, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)OCC3=O)CC1
InChIKey: MSLGCJRBTZTIQC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.48, ALogP 4.1, HBA 5, HBD 1, PSA 67.87, QED 0.79