lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)CNC3=O)CC1
InChIKey: UFULLCXQSXNKKG-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.5, ALogP 3.77, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)S(=O)(=O)CC3)CC1
InChIKey: VCDWNLPHRCJKJZ-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 = 1029 nM (pChEMBL 5.989999771118164)
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(CCCNc2ccc3c(c2)C(=O)CC3)CC1
InChIKey: OTILYYCTGBTYKO-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 = 46 nM (pChEMBL 7.340000152587891)
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)C(=O)CO3)CC1
InChIKey: DZUKNPGXPKVUNH-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 374.48, ALogP 4.1, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)C(=O)CCO3)CC1
InChIKey: GDMONFHFRSPUDZ-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.51, ALogP 4.49, HBA 5, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)C(=O)NC3)CC1
InChIKey: LFTBMVKQYIOACD-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 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 373.5, ALogP 3.77, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OKWGZHUSGHQEKM-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cc(Br)ccc12
InChIKey: DLMWCHNLJCOUQC-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 35667 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2c(Br)cccc12
InChIKey: HKHSOMJOSUNVTP-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 34333 nM (pChEMBL 4.460000038146973)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: INBAJENOTNXSTK-WDZFZDKYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 34333 nM (pChEMBL 4.460000038146973)
Descriptors: MW 240.27, ALogP 1.51, HBA 2, HBD 3, PSA 71.98, QED 0.66
Compound (SMILES): CN1C(=N)N/C(=C\c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: ADEZIYQYXOGZGX-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O
InChIKey: GNSVRFWTXROQNX-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C\c2c[nH]c3cc(Br)ccc23)C1=O
InChIKey: AKOYYWJWILIASW-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C\c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: SSDMBNZIVGRMCO-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 14267 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 26333 nM (pChEMBL 4.579999923706055)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: WNMPRXNFNSOTPV-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 11633 nM (pChEMBL 4.929999828338623)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C
InChIKey: LKVQIMAPGZMTJI-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: VSPGPYWFKMQZFL-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 12833 nM (pChEMBL 4.889999866485596)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 51167 nM (pChEMBL 4.289999961853027)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: MDTKNEDEHYXCRY-OSNXYGPASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 3117 nM (pChEMBL 5.510000228881836)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C\c2c[nH]c3ccccc23)C(=O)N1C
InChIKey: JYSZFLKTAHSXMS-GHXNOFRVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 30467 nM (pChEMBL 4.519999980926514)
Descriptors: MW 254.29, ALogP 1.56, HBA 2, HBD 2, PSA 60.49, QED 0.76
Compound (SMILES): C/N=C1/N/C(=C\c2c[nH]c3cccc(Br)c23)C(=O)N1C
InChIKey: IPEDGFQBWJGPBU-WDZFZDKYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 26833 nM (pChEMBL 4.570000171661377)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1C
InChIKey: ZSWULTXENYERTM-XGICHPGQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 16767 nM (pChEMBL 4.78000020980835)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C\c2c[nH]c3cc(Br)ccc23)C(=O)N1C
InChIKey: WIJJEZADZQGDSE-XGICHPGQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 25733 nM (pChEMBL 4.590000152587891)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C\c2c[nH]c3c(Br)cccc23)C(=O)N1C
InChIKey: BRWAMNLZPYODKK-WDZFZDKYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 5217 nM (pChEMBL 5.28000020980835)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: ZBFOHUZFNZHQKR-QYRFSWOLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C
InChIKey: VYHAVOQJOITAEQ-QYRFSWOLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: QARBEZKONJGYPQ-ZLJHMRGVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2817 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: YMTLETVSDCPFQG-IZZNHLLZSA-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 682.58, ALogP 5.64, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(OC)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CBABDOYFTDRWNT-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 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 696.6, ALogP 5.94, HBA 9, HBD 1, PSA 137.9, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(NC(C)=O)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CSKDOWWZNUPFPY-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 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 723.63, ALogP 5.89, HBA 9, HBD 2, PSA 157.77, QED 0.19
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)OCC3)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: XVYQOOROULYEBB-XTEPFMGCSA-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 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 684.72, ALogP 4.47, HBA 11, HBD 1, PSA 181.04, QED 0.14
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(N)c3c(c2)CCO3)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WVCPOAYYULCRGI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 654.74, ALogP 4.14, HBA 10, HBD 2, PSA 163.92, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3nc(C)sc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DZWSEINJZXOIKL-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 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 668.79, ALogP 5.55, HBA 10, HBD 1, PSA 141.56, QED 0.18
Compound (SMILES): Cc1ccccc1-c1ccccc1COc1ccc(CCC(=O)O)cc1
InChIKey: QJDQMJCZLVXQRF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1cccc(-c2ccccc2COc2ccc(CCC(=O)O)cc2)c1
InChIKey: VJRNDSQCSFWPFE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccccc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: PRAXVMOBNOHQJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccc(F)cc2)cc1
InChIKey: GAELQDGHBZTWFP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 350.39, ALogP 5.09, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccc(Cl)cc2)cc1
InChIKey: QEKZWOAOQYAUMM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.84, ALogP 5.6, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccc(Br)cc2)cc1
InChIKey: FRPBWFMWQXMMNG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 411.3, ALogP 5.71, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JXLQSMNWXDNYTL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 400.4, ALogP 5.97, HBA 2, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): COc1ccc(-c2ccccc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: WAVMKPDQAZWBEZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.43, ALogP 4.96, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): CCOc1ccc(-c2ccccc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: RYLBJLSFPNGAFO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.45, ALogP 5.35, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: XKJQHZDLVCEWMT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.39, ALogP 5.85, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CSc1ccc(-c2ccccc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: DMWGPMAFDFXIEP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 378.49, ALogP 5.67, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): O=C(O)CCc1ccc(OCc2cc(Cl)ccc2-c2ccccc2)cc1
InChIKey: WROWNDRSPMCZLY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.84, ALogP 5.6, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(Cl)cc2-c2ccccc2)cc1
InChIKey: SPCQOXBEJYQRJR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 366.84, ALogP 5.6, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc(Cl)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: QHTKDFCQNBUXFU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 380.87, ALogP 5.91, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): O=C(O)CCc1ccc(OCc2cc(F)ccc2-c2ccccc2)cc1
InChIKey: XACUVPAYSAXEIP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.39, ALogP 5.09, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin) by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
InChIKey: JQOIRTDBHMDWMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET by commercial radiometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 277.33, ALogP 2.39, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): CC(C)n1nc(C#Cc2ccc(F)cc2)c2c(N)ncnc21
InChIKey: CNUMKMGTJXGREG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET by commercial radiometric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 295.32, ALogP 2.53, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(N)c2)c2c(N)ncnc21
InChIKey: XYHJHIRTHHPPSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 292.35, ALogP 1.97, HBA 6, HBD 2, PSA 95.64, QED 0.53
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2N)c2c(N)ncnc21
InChIKey: FLTLIGYGILYYBD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET by commercial radiometric assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 292.35, ALogP 1.97, HBA 6, HBD 2, PSA 95.64, QED 0.53
Compound (SMILES): Cc1ccc(C)c(C#Cc2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: UAIOJKZEPTWZDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET by commercial radiometric assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 305.39, ALogP 3.01, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CC(C)n1nc(/C=C/c2ccccc2)c2c(N)ncnc21
InChIKey: HBPAKMBXOSDVBN-CMDGGOBGSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET by commercial radiometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 279.35, ALogP 3.16, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): COc1cc(-c2nnc(SCc3ccccc3C)o2)ccc1O
InChIKey: JLIXDNYGUJKUPZ-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 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 328.39, ALogP 4.05, HBA 6, HBD 1, PSA 68.38, QED 0.71
Compound (SMILES): COc1cc(-c2nnc(SCc3ccccc3)o2)ccc1O
InChIKey: BFHSFFUXMZQLKD-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 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 314.37, ALogP 3.74, HBA 6, HBD 1, PSA 68.38, QED 0.72
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccc(O)c(OC)c3)o2)c1
InChIKey: MRYICXYULVSGKR-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 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 344.39, ALogP 3.75, HBA 7, HBD 1, PSA 77.61, QED 0.68
Compound (SMILES): COc1cc(-c2nnc(SCc3ccccc3F)o2)ccc1OCc1ccccc1F
InChIKey: MBXYTVIYWNWYIJ-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 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 440.47, ALogP 5.89, HBA 6, HBD 0, PSA 57.38, QED 0.32
Compound (SMILES): COc1cc(-c2nnc(SCc3c(F)cccc3F)o2)ccc1OCc1c(F)cccc1F
InChIKey: UESZWOYZRKPUNV-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 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 476.45, ALogP 6.17, HBA 6, HBD 0, PSA 57.38, QED 0.22
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PZTXQOOIYYVVEH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 541.66, ALogP 6.12, HBA 6, HBD 2, PSA 101.38, QED 0.23
Compound (SMILES): CCOc1cc(Cl)c(-c2ccnc3c2nc(C)c(=O)n3C(CC)C2CC2)cc1C
InChIKey: DSFJJLJFMCMDCW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.93, ALogP 5.49, HBA 5, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(C)c(OC(C)C)cc3Cl)ccnc21
InChIKey: WYLUTOFQVJUPPL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.96, ALogP 5.88, HBA 5, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(Cl)c(OC)cc3C)ccnc21
InChIKey: PJKJJXGIUMLMKH-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 397.91, ALogP 5.1, HBA 5, HBD 0, PSA 57.01, QED 0.6
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(Cl)c(OC(F)F)cc3C)ccnc21
InChIKey: AGXBQHOVCVJMSO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 433.89, ALogP 5.69, HBA 5, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3Cl)ccnc21
InChIKey: KRHNLSWQBUVXHR-QGZVFWFLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 401.87, ALogP 4.93, HBA 5, HBD 0, PSA 57.01, QED 0.61
Compound (SMILES): CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3C)ccnc21
InChIKey: AVTCHXMKHPBICP-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 381.45, ALogP 4.58, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3F)ccnc21
InChIKey: SJERJORLCVYKPW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.41, ALogP 4.41, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(N(C)C)cc3Cl)ccnc21
InChIKey: JKBSIXLJINISOR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 414.91, ALogP 4.99, HBA 5, HBD 0, PSA 51.02, QED 0.59
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(C#N)c(C)cc3Cl)ccnc21
InChIKey: CIIZYTXDTFGMMP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 392.89, ALogP 4.96, HBA 5, HBD 0, PSA 71.57, QED 0.63
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(C)c(Cl)cc3OC)ccnc21
InChIKey: DCMDHNOPLWGCES-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 397.91, ALogP 5.1, HBA 5, HBD 0, PSA 57.01, QED 0.6
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(Cl)c(OC)cc3OC)ccnc21
InChIKey: RHURQGMRFGKHMD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 413.91, ALogP 4.8, HBA 6, HBD 0, PSA 66.24, QED 0.58
Compound (SMILES): CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(OC)cc3C)ccnc21
InChIKey: HWDVTQKJOJEFPM-LJQANCHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.46, ALogP 4.45, HBA 5, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(OC)nc3C)ccnc21
InChIKey: JYPIVQHHKSVDKP-QGZVFWFLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 364.45, ALogP 3.84, HBA 6, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(C)c(OC)cc3C)ccnc21
InChIKey: LLBPFEMOWJUTHA-LJQANCHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.49, ALogP 4.75, HBA 5, HBD 0, PSA 57.01, QED 0.64
Compound (SMILES): CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(C)c(OC)nc3C)ccnc21
InChIKey: QXKVTZILFXRQNX-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.48, ALogP 4.15, HBA 6, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ncnc21
InChIKey: DMGVJAFDJFZIGT-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.29, ALogP 4.83, HBA 5, HBD 0, PSA 60.67, QED 0.64
Compound (SMILES): CC[C@H](COC)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ncnc21
InChIKey: PNKDJBSTCTWPEN-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 393.27, ALogP 4.07, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): CCC(C1CC1)n1c(=O)c(C)nc2c(-c3cc(Cl)c(OC(F)F)cc3C)ncnc21
InChIKey: BDTYNQOKCDKEBV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at rat CFR1R
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.87, ALogP 5.09, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): Br.N=C(N)SCc1ccccc1Sc1cc(F)c(F)cc1CSC(=N)N
InChIKey: WQKWGEHMARQQQK-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.Cc1ccc(Sc2ccccc2CSC(=N)N)c(CSC(=N)N)c1
InChIKey: OICXQVOBDARHHQ-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 376.58, ALogP 4.4, HBA 5, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): Br.N=C(N)SCc1ccccc1Sc1cc(F)ccc1CSC(=N)N
InChIKey: YDVODGVDRMOIHH-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)ccc1Sc1cc(F)c(F)cc1CSC(=N)N
InChIKey: SNCRGBRRKHYYHG-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 416.52, ALogP 4.51, HBA 5, HBD 4, PSA 99.74, QED 0.41
Compound (SMILES): Br.N=C(N)SCc1cc(F)ccc1Sc1ccc(C(F)(F)F)cc1CSC(=N)N
InChIKey: OJQAIPBWIRVSLF-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 448.54, ALogP 5.25, HBA 5, HBD 4, PSA 99.74, QED 0.27
Compound (SMILES): Br.N=C(N)SCc1ccccc1Sc1ccc(N)cc1CSC(=N)N
InChIKey: SYBAOGDJMZYOHH-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 377.56, ALogP 3.67, HBA 6, HBD 5, PSA 125.76, QED 0.3
Compound (SMILES): Br.CN(C)S(=O)(=O)c1ccc(Sc2ccc(F)cc2CSC(=N)N)c(CSC(=N)N)c1
InChIKey: VCOWSXCXWQPBKZ-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 487.67, ALogP 3.48, HBA 7, HBD 4, PSA 137.12, QED 0.33
Compound (SMILES): Br.COc1ccc(Sc2ccccc2CSC(=N)N)c(CSC(=N)N)c1
InChIKey: NYHGAYISUHRKHQ-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 392.58, ALogP 4.1, HBA 6, HBD 4, PSA 108.97, QED 0.42
Compound (SMILES): Br.Cc1ccc(CSC(=N)N)c(Sc2ccc(F)cc2CSC(=N)N)c1
InChIKey: VGRHVEVLFGSPTN-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 394.57, ALogP 4.54, HBA 5, HBD 4, PSA 99.74, QED 0.43
Compound (SMILES): Br.N=C(N)SCc1cc(Cl)ccc1Sc1ccc(Cl)cc1CSC(=N)N
InChIKey: IKBYCFVXOCTQFX-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 431.44, ALogP 5.4, HBA 5, HBD 4, PSA 99.74, QED 0.36
Compound (SMILES): Br.Cc1cccc(CSC(=N)N)c1Sc1ccccc1CSC(=N)N
InChIKey: URUWETIJKIWJOQ-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 376.58, ALogP 4.4, HBA 5, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): Br.N=C(N)SCc1cc(F)ccc1Sc1c(CSC(=N)N)cccc1[N+](=O)[O-]
InChIKey: OLKKKCAZVVDVPJ-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.CN(c1ccccc1CSC(=N)N)c1ccccc1CSC(=N)N
InChIKey: POXRGIXRWJANDY-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 359.52, ALogP 3.71, HBA 5, HBD 4, PSA 102.98, QED 0.46
Compound (SMILES): Br.N=C(N)SCc1ccccc1Oc1ccccc1CSC(=N)N
InChIKey: KOJYWQBJOVENRB-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 346.48, ALogP 3.73, HBA 5, HBD 4, PSA 108.97, QED 0.47
Compound (SMILES): Br.N=C(N)SCc1cc(F)ccc1Oc1ccc([N+](=O)[O-])cc1CSC(=N)N
InChIKey: PYZFVOKRWHGSAY-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 409.47, ALogP 3.78, HBA 7, HBD 4, PSA 152.11, QED 0.23
Compound (SMILES): Br.N=C(N)SCc1cc(F)ccc1Oc1ccc(F)cc1CSC(=N)N
InChIKey: JAEVJEVYZNZPMJ-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 382.46, ALogP 4.01, HBA 5, HBD 4, PSA 108.97, QED 0.45
Compound (SMILES): Br.N=C(N)SCc1cc(F)ccc1Oc1cc(Cl)ccc1CSC(=N)N
InChIKey: AMWWACBYRFALOW-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 398.92, ALogP 4.52, HBA 5, HBD 4, PSA 108.97, QED 0.42
Compound (SMILES): Br.N=C(N)SCc1cc(F)ccc1Oc1cc(F)ccc1CSC(=N)N
InChIKey: DLVNGGJYRCPXIW-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 382.46, ALogP 4.01, HBA 5, HBD 4, PSA 108.97, QED 0.45
Compound (SMILES): Br.N=C(N)SCc1ccccc1Oc1ccc(Cl)cc1CSC(=N)N
InChIKey: GYPLKOFXOPQUOZ-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 380.93, ALogP 4.39, HBA 5, HBD 4, PSA 108.97, QED 0.44
Compound (SMILES): Br.N=C(N)SCc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1CSC(=N)N
InChIKey: JPXSIYMBWGXBSL-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 425.92, ALogP 4.29, HBA 7, HBD 4, PSA 152.11, QED 0.22
Compound (SMILES): Br.N=C(N)SCc1ccccc1Oc1cc(Cl)ccc1CSC(=N)N
InChIKey: ZKODQMFZYUTLFA-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 380.93, ALogP 4.39, HBA 5, HBD 4, PSA 108.97, QED 0.44
Compound (SMILES): Br.N=C(N)SCc1ccccc1C(=O)c1cc([N+](=O)[O-])ccc1CSC(=N)N
InChIKey: DJJMQHKXQJGFEQ-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 403.49, ALogP 3.08, HBA 7, HBD 4, PSA 159.95, QED 0.18
Compound (SMILES): Br.N=C(N)SCc1ccccc1C(=O)c1ccc(F)cc1CSC(=N)N
InChIKey: UZBIIOXPWBOTOC-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 376.48, ALogP 3.31, HBA 5, HBD 4, PSA 116.81, QED 0.35
Compound (SMILES): Br.N=C(N)SCc1ccccc1C(=O)c1cc(F)ccc1CSC(=N)N
InChIKey: WHIKHGSPLVGDLL-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 376.48, ALogP 3.31, HBA 5, HBD 4, PSA 116.81, QED 0.35
Compound (SMILES): CC1CNC(Nc2c(Cl)cccc2Cl)=N1
InChIKey: ITKQNORKNISIMB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]paraiodoclonidine from imidazoline I1 receptor in rat PC12 cells after 30 mins by gamma counter
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 244.13, ALogP 2.75, HBA 3, HBD 2, PSA 36.42, QED 0.8
Compound (SMILES): CC1COC(NC(C2CC2)C2CC2)=N1
InChIKey: PNHRXBTZWMJDSC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]paraiodoclonidine from imidazoline I1 receptor in rat PC12 cells after 30 mins by gamma counter
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 194.28, ALogP 1.54, HBA 3, HBD 1, PSA 33.62, QED 0.74
Compound (SMILES): Clc1ccccc1NC1=NCCC1
InChIKey: DADXHMUZIXRGOH-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821001 from human alpha2C adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 194.66, ALogP 2.94, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CC1CCC(Nc2ccccc2Cl)=N1
InChIKey: HPOVQRXZQJTUKW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821001 from human alpha2C adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 208.69, ALogP 3.33, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC1CCC(Nc2ccc(I)cc2Cl)=N1
InChIKey: KLIBTBNNCGHLPY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821001 from human alpha2C adrenoceptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.59, ALogP 3.94, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(C(C)C)oc2c1
InChIKey: SCFKYKHATMFMTK-IZZNHLLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 564.71, ALogP 5.4, HBA 8, HBD 2, PSA 117.79, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(-c3ccncc3)oc2c1
InChIKey: XJCYZAUSMGGIRP-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 599.71, ALogP 5.34, HBA 9, HBD 2, PSA 130.68, QED 0.2
Compound (SMILES): CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIKey: RGTBBKSFLZZHLT-UIOOFZCWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 579.72, ALogP 4.74, HBA 9, HBD 2, PSA 121.03, QED 0.23
Compound (SMILES): CCc1cnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)nc1
InChIKey: PUICBGQQISDALE-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 380.49, ALogP 3.72, HBA 6, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): COc1cnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)nc1
InChIKey: JQGOEUVPXBVVGJ-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 382.46, ALogP 3.17, HBA 7, HBD 1, PSA 76.58, QED 0.74
Compound (SMILES): COC(=O)c1cnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)nc1
InChIKey: ISAUICAMOUVWRT-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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 410.47, ALogP 2.95, HBA 8, HBD 1, PSA 93.65, QED 0.55