lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: OJJHVWKBYLNWAS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.4, ALogP 4.45, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc(C#N)c3)ccc21
InChIKey: ZNZQNZVYAMQQIR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 6642 nM (pChEMBL 5.179999828338623)
Descriptors: MW 263.3, ALogP 2.53, HBA 3, HBD 0, PSA 56.99, QED 0.79
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21
InChIKey: JMIFAUSTXBALDI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 256.28, ALogP 2.8, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CC(=O)c1cncc(-c2ccc3c(c2)CCN3C(C)=O)c1
InChIKey: FASXHQPWXOIXNU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 3125 nM (pChEMBL 5.5)
Descriptors: MW 280.33, ALogP 2.86, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCN3C(C)=O)c1
InChIKey: HLBUWSIUHJUWML-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc(C(C)O)c3)ccc21
InChIKey: LYJHVNQTZSAXBH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 3756 nM (pChEMBL 5.420000076293945)
Descriptors: MW 282.34, ALogP 2.71, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc(-c4ccccc4)c3)ccc21
InChIKey: TYNPACDMWSEFPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.39, ALogP 4.32, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CC(=O)N1CCc2cc(-c3cnccc3C)ccc21
InChIKey: AUUYAKJPRWOIHV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 252.32, ALogP 2.97, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): CCC(=O)N1CCc2cc(-c3cnccc3C)ccc21
InChIKey: LUZZJRBQZAYTCE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 266.34, ALogP 3.36, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CC(=O)n1ccc2cc(-c3cccnc3)ccc21
InChIKey: MYHBLSHQWVTDMP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 1379 nM (pChEMBL 5.860000133514404)
Descriptors: MW 236.27, ALogP 3.36, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCC(=O)n1ccc2cc(-c3cccnc3)ccc21
InChIKey: JVYLZWZPCIHMGB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 250.3, ALogP 3.75, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CC(=O)n1ccc2cc(-c3cncc4ccccc34)ccc21
InChIKey: PCCKMWMFPXCDPG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 286.33, ALogP 4.52, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CC(=O)n1ccc2cc(-c3cnccc3C)ccc21
InChIKey: QEXKOIRRVCCVFP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 250.3, ALogP 3.67, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CCC(=O)n1ccc2cc(-c3cnccc3C)ccc21
InChIKey: VOJUJMYKWGTJAD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 264.33, ALogP 4.06, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN([C@@H]3CCc5cc(-c6ncccn6)ccc53)C4)nc2s1
InChIKey: KMTPPHHBYJEXPO-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 498.66, ALogP 4.32, HBA 7, HBD 0, PSA 66.63, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5nccc(C)n5)ccc42)C3)nc1
InChIKey: KEHVZGBXBDJDMH-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.62, ALogP 4.01, HBA 6, HBD 0, PSA 71.45, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1
InChIKey: NATXGJPPVHDYCP-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.62, ALogP 4.01, HBA 6, HBD 0, PSA 71.45, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1
InChIKey: ZIUDADZJCKGWKR-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 512.68, ALogP 4.62, HBA 7, HBD 0, PSA 66.63, QED 0.4
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: BFMAQRHQZHOUNR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.51, ALogP 2.87, HBA 7, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: BPQLDBJBCNRUFX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.43, ALogP 1.98, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CCc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: WADPCCHXMXQUNM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.46, ALogP 2.23, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(C)c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: SAESERORIVMSPN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.48, ALogP 2.8, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CCCCc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: JSLJXGGWCIEQGT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.51, ALogP 3.01, HBA 7, HBD 3, PSA 104.21, QED 0.33
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO
InChIKey: MVJAEZIEZVJAFM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 366.47, ALogP 2.55, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CCCCC1)NO
InChIKey: UKQCLPKSHLEEQY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 408.55, ALogP 3.72, HBA 7, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccccc1)NO
InChIKey: LOSDIZSZRWZVJP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.5, ALogP 3.34, HBA 7, HBD 3, PSA 104.21, QED 0.3
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc(F)cc1)NO
InChIKey: QPIJNQANXMLLAL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.49, ALogP 3.48, HBA 7, HBD 3, PSA 104.21, QED 0.29
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc(F)cc1Cl)NO
InChIKey: SCKGXEPOGMMURF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 454.94, ALogP 4.13, HBA 7, HBD 3, PSA 104.21, QED 0.27
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccccc1Cl)NO
InChIKey: KRLBCZQLXZBKEL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 436.95, ALogP 3.99, HBA 7, HBD 3, PSA 104.21, QED 0.28
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc([N+](=O)[O-])cc1)NO
InChIKey: XJIIOWPKUDHNQA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.5, ALogP 3.25, HBA 9, HBD 3, PSA 147.35, QED 0.2
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1Cc1ccccc1)NO
InChIKey: LDOPDZBQHBLKBC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.53, ALogP 3.26, HBA 7, HBD 3, PSA 104.21, QED 0.28
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1CCOCc1ccccc1)NO
InChIKey: SBKCBHGSQFRBLA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.58, ALogP 3.43, HBA 8, HBD 3, PSA 113.44, QED 0.22
Compound (SMILES): CC(C)=Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: YFPIGRVZHDCNID-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.5, ALogP 3.1, HBA 7, HBD 3, PSA 104.21, QED 0.37
Compound (SMILES): CC(C)(O)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: PGHPHBXMFGBLAR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 398.51, ALogP 1.99, HBA 8, HBD 4, PSA 124.44, QED 0.29
Compound (SMILES): C/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: RPZCUCSHYBAEFW-GORDUTHDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.47, ALogP 2.71, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): C=Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: ZEWXNYYVUCFHEP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.44, ALogP 2.32, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(C)/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: IYNWHVIBRDTPGU-VOTSOKGWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.52, ALogP 3.34, HBA 7, HBD 3, PSA 104.21, QED 0.34
Compound (SMILES): CC(C)C1CC1c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: VRIIBGAQHXBNAK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.55, ALogP 3.43, HBA 7, HBD 3, PSA 104.21, QED 0.33
Compound (SMILES): O=C(NCC[C@@H](F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): O=C(NCC[C@H](F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): O=C(NCCC(CF)N1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: QBRAQPXCJIBXIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1
InChIKey: ZGERKAMDOWOUTN-NLRVBDNBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Antagonist activity at Bcl-2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 5.21, HBA 6, HBD 2, PSA 87.47, QED 0.45
Compound (SMILES): O=C(O)c1csc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1
InChIKey: VQBHQKNPDJBYMG-BUVRLJJBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Antagonist activity at Bcl-2 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.52, ALogP 5.27, HBA 7, HBD 2, PSA 87.47, QED 0.44
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)C(CNc2nc4ccccc4s2)CCC3)n1
InChIKey: FPOQYZOPIMTCBV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 415.52, ALogP 5.59, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)C(C(=O)Nc2nc4ccccc4s2)CCC3)n1
InChIKey: WVFOPBUSNNLNOD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.5, ALogP 5.12, HBA 5, HBD 2, PSA 92.18, QED 0.47
Compound (SMILES): O=C(O)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIKey: RYOWVJPNKQIXMM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to GST-tagged Bcl-Xl (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.49, ALogP 4.2, HBA 6, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): O=C(O)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIKey: PHCCZZHEZZPUGG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to GST-tagged Bcl-Xl (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 436.52, ALogP 4.27, HBA 7, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCOc3ccccc3)c(C(=O)O)n1)CC2
InChIKey: PKEFYKXFFFEGCZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.67, ALogP 6.22, HBA 7, HBD 2, PSA 104.65, QED 0.2
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccccc3)s1)CC2
InChIKey: GMBBUSJVBYODHI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to GST-tagged Bcl-Xl (unknown origin) by surface plasmon resonance assay
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 570.7, ALogP 6.28, HBA 8, HBD 2, PSA 104.65, QED 0.2
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3)n2)c1
InChIKey: WLMNKPZFGDGAIG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 557.63, ALogP 4.91, HBA 8, HBD 3, PSA 139.38, QED 0.23
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)n2)c1
InChIKey: QMNCWLZBRSTKTL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 575.62, ALogP 5.05, HBA 8, HBD 3, PSA 139.38, QED 0.22
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5)CC4)cc3)n2)c1
InChIKey: HDVHNQRHFIRVBQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 592.08, ALogP 5.57, HBA 8, HBD 3, PSA 139.38, QED 0.2
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Br)cc5)CC4)cc3)n2)c1
InChIKey: ORFRCNMWLXDDEW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 636.53, ALogP 5.68, HBA 8, HBD 3, PSA 139.38, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)cc3)CC2)cc1
InChIKey: GYHVOCADFBWUEX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 571.66, ALogP 5.22, HBA 8, HBD 3, PSA 139.38, QED 0.22
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C(F)(F)F)cc5)CC4)cc3)n2)c1
InChIKey: BPZWKCFQGZOCKL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 625.63, ALogP 5.93, HBA 8, HBD 3, PSA 139.38, QED 0.18
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)n2)c1
InChIKey: JFNLWZOMZWJCEF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 593.61, ALogP 5.19, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)c1
InChIKey: SEERCQIVLBZZJL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 593.61, ALogP 5.19, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Br)cc5)CC4)cc3F)n2)c1
InChIKey: HMHXIEFKRAYION-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 654.52, ALogP 5.82, HBA 8, HBD 3, PSA 139.38, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)c(F)c3)CC2)cc1
InChIKey: PATWJULQBOCIBW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 337.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 605.65, ALogP 5.06, HBA 9, HBD 3, PSA 148.61, QED 0.2
Compound (SMILES): COc1cccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)c(F)c3)CC2)c1
InChIKey: UOHFAMGTXFZOIS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 683.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 605.65, ALogP 5.06, HBA 9, HBD 3, PSA 148.61, QED 0.2
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)n2)c1
InChIKey: UFAGKVVNSAVENQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 575.62, ALogP 5.05, HBA 8, HBD 3, PSA 139.38, QED 0.22
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(F)c5)CC4)cc3F)n2)c1
InChIKey: MCCRETZLJIMVSF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 155.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 593.61, ALogP 5.19, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(Cl)c5)CC4)cc3F)n2)c1
InChIKey: GJEWUZOGSANRGN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 212.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 610.07, ALogP 5.71, HBA 8, HBD 3, PSA 139.38, QED 0.19
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(C(F)(F)F)c5)CC4)cc3F)n2)c1
InChIKey: DOHXUBMMYMAIQP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 234.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 643.62, ALogP 6.07, HBA 8, HBD 3, PSA 139.38, QED 0.14
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)CC4)cc3F)n2)c1
InChIKey: FSIGDVDBQOCGEZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 791.9 nM (pChEMBL 6.099999904632568)
Descriptors: MW 678.06, ALogP 6.73, HBA 8, HBD 3, PSA 139.38, QED 0.12
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)cc1
InChIKey: JGJNYXBFXRDVDI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 593.61, ALogP 5.19, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: IRYMLYQXVLFVAF-NUMJAJDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 820.65, ALogP 1.86, HBA 8, HBD 5, PSA 222.52, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: VRQUIVOUDQMPCM-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 898.55, ALogP 0.35, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: LVZVUZUDRDMDPR-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 839.69, ALogP 1.16, HBA 8, HBD 7, PSA 255.74, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: PHPBSUCWKAPUKN-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: YWGVRYQGDWGUEQ-NUMJAJDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 729.19, ALogP 1.91, HBA 8, HBD 5, PSA 222.52, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: QZGVEZCPDSNBNU-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 807.09, ALogP 0.4, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: VUNSGMTWWHNMCR-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 748.24, ALogP 1.21, HBA 8, HBD 7, PSA 255.74, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: XNNYSCVYNQVQJY-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 826.14, ALogP -0.3, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: JJTJWOVSKJEHAG-NGGBVGMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 842.69, ALogP 3.37, HBA 7, HBD 3, PSA 185.05, QED 0.12
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: KVQGJJITMKEOIT-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 839.69, ALogP 1.16, HBA 8, HBD 7, PSA 255.74, QED 0.03
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: VRKYHDRVUUOKKK-KJZFSMDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 920.59, ALogP 1.86, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: GJZHLYIBXOWJKU-BXFKGPMUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 806.71, ALogP 1.48, HBA 6, HBD 6, PSA 203.81, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: BREKSMRQZMZPOF-ZCDJCHCMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 901.54, ALogP 2.56, HBA 6, HBD 5, PSA 179.38, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: CJBHZSUJHMFDKA-VUUGUBDXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 787.66, ALogP 2.18, HBA 6, HBD 4, PSA 170.59, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: BTZCGWWDLJTNOS-YAOOYPAMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 817.65, ALogP -0.34, HBA 9, HBD 9, PSA 293.21, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: OSEXSABCCQOXJC-KSAQDQTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 784.66, ALogP -0.02, HBA 7, HBD 8, PSA 241.28, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: PWZJAZOJNHGNAE-KJZFSMDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 920.59, ALogP 1.86, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: HKVOSRMTVSSIAS-BXFKGPMUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 806.71, ALogP 1.48, HBA 6, HBD 6, PSA 203.81, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: OZEVBAXQHWJSPH-QEGGNFSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 836.69, ALogP -1.04, HBA 9, HBD 11, PSA 326.43, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: IOJFRQGJPQUOBZ-LNQJTCQQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 803.71, ALogP -0.73, HBA 7, HBD 10, PSA 274.5, QED 0.04
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: GNQGCPDUNTUXRN-NGGBVGMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 751.24, ALogP 3.42, HBA 7, HBD 3, PSA 185.05, QED 0.15
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: BRHJGNGRKGUNEV-WXLIJKPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 832.14, ALogP 4.11, HBA 5, HBD 3, PSA 141.91, QED 0.21
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: FRQRBVKRHSJQBA-SGFCCVKTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 718.25, ALogP 3.73, HBA 5, HBD 2, PSA 133.12, QED 0.3
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: WRDMFXUZEGBCFH-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 748.24, ALogP 1.21, HBA 8, HBD 7, PSA 255.74, QED 0.04
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: HYDIJIIDKAQFOX-KJZFSMDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 829.14, ALogP 1.91, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: LPLMVLIJRNIPDJ-BXFKGPMUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 715.26, ALogP 1.53, HBA 6, HBD 6, PSA 203.81, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: HMZWVQZWNCKGKQ-ZCDJCHCMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 810.09, ALogP 2.61, HBA 6, HBD 5, PSA 179.38, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: GANHDURLJRWNPW-VUUGUBDXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 696.21, ALogP 2.23, HBA 6, HBD 4, PSA 170.59, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: RLQIWZIEXNXVAG-YAOOYPAMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 726.2, ALogP -0.29, HBA 9, HBD 9, PSA 293.21, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: SFUKGKYJKCDOSD-KSAQDQTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 693.21, ALogP 0.02, HBA 7, HBD 8, PSA 241.28, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: RJGBLVZDUPPRKD-KJZFSMDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 829.14, ALogP 1.91, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: UDTDAUDLFJWRTA-BXFKGPMUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 715.25, ALogP 1.53, HBA 6, HBD 6, PSA 203.81, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: GMGHPOPYDOGYAJ-QEGGNFSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 745.24, ALogP -1, HBA 9, HBD 11, PSA 326.43, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: ZEERQGKZPWTLQI-LNQJTCQQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 712.26, ALogP -0.68, HBA 7, HBD 10, PSA 274.5, QED 0.06
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2Cc1cccc(C(F)(F)F)c1
InChIKey: JAFOSQHHACGWOK-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Wolbachia sp. subsp. Brugia malayi (strain TRS)
UniProt: Q5GSR3
Assay: Inhibition of C-terminal His-tagged Wolbachia PBGS using 5-ALA as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.27, ALogP 3.8, HBA 3, HBD 1, PSA 55.12, QED 0.8