lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2ccc3ccccc3c2)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YDBSVYXLSPBAGL-PDSARRMPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for URP -induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1109.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(CCCCN)S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ULPKZZLVQGONPS-WSTIWDDCSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for URP -induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1098.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN(CCCCN(C)C)S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YGJGQHVSIZPCAX-ZVYXGVGTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT2 receptor in Sprague-Dawley rat thoracic aorta ring assessed as pEC50 for URP -induced aortic contractions at 10'-5M relative to KCl
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1126.35
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: BHLTVGNUTOSHBD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 508.97, ALogP 5.06, HBA 8, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC)n1
InChIKey: IBXPUECEDDUZFG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.85, ALogP 4.88, HBA 7, HBD 2, PSA 85.37, QED 0.51
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
InChIKey: LEVAPGLCIYCDDH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 444.86, ALogP 5.08, HBA 7, HBD 2, PSA 93.21, QED 0.39
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: XRVFEWYOEIYZGB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 445.85, ALogP 3.97, HBA 7, HBD 3, PSA 119.23, QED 0.47
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1
InChIKey: HFTHUIUDNIONGS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 480.91, ALogP 4.28, HBA 8, HBD 2, PSA 110.28, QED 0.48
Compound (SMILES): COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: SZCXARSUVUOVCP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 478.86, ALogP 5.12, HBA 7, HBD 2, PSA 93.21, QED 0.46
Compound (SMILES): COc1cc(OCCCN2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: RQDNRYSBNFWQCV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 530.01, ALogP 5.74, HBA 8, HBD 2, PSA 88.61, QED 0.24
Compound (SMILES): COc1cc(OC2CCN(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: YRUIXESBPXQWOD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 501.96, ALogP 4.96, HBA 8, HBD 2, PSA 88.61, QED 0.42
Compound (SMILES): COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: LZNLVKVRHVELDP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 515.98, ALogP 5.35, HBA 8, HBD 2, PSA 88.61, QED 0.39
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: XIQAFZIFYBEQQW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 487.93, ALogP 4.71, HBA 8, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: YHWJHUBPWLCING-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 500.97, ALogP 4.63, HBA 8, HBD 2, PSA 82.62, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OGBBOXLWGHVVPQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 528.98, ALogP 4.54, HBA 8, HBD 2, PSA 99.69, QED 0.43
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: CCVGHLZQHJYDAI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.96, ALogP 4.83, HBA 8, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): CNC(=O)CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)c2)CC1
InChIKey: VJWLMBVALMQEMA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 558.02, ALogP 3.74, HBA 9, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: CBCRRZVVZMJUTF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531, ALogP 3.99, HBA 9, HBD 3, PSA 102.85, QED 0.35
Compound (SMILES): COc1cc(N2CCCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: MQCNUAFNUAISQK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 515, ALogP 5.02, HBA 8, HBD 2, PSA 82.62, QED 0.43
Compound (SMILES): COc1cc(N2CC[C@@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: ZKSMNJVVPOADIE-GOSISDBHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 515, ALogP 5.01, HBA 8, HBD 2, PSA 82.62, QED 0.41
Compound (SMILES): COc1cc(N2CCC(CN3CCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: KYODHQKKLBGUED-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 555.06, ALogP 5.8, HBA 8, HBD 2, PSA 82.62, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: KJWZHCRQZUOQJR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 555.06, ALogP 5.94, HBA 8, HBD 2, PSA 82.62, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: QSLMZWGPJXKPBS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: SWDUUFOEGXYQAO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 571.06, ALogP 5.17, HBA 9, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: ZRFJCNOHKKQRSS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 598.13, ALogP 5.48, HBA 9, HBD 2, PSA 85.86, QED 0.33
Compound (SMILES): COc1cc(N2CCC(N3CCCCC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: UETYAVAIGWIDEO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 555.06, ALogP 5.94, HBA 8, HBD 2, PSA 82.62, QED 0.33
Compound (SMILES): COc1cc(-c2cnn(C3CCNCC3)c2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: YUEGRPWDOBJWDW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 552.02, ALogP 5.66, HBA 9, HBD 3, PSA 105.99, QED 0.24
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: IWKVFBINMMDGNH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 499.98, ALogP 5.68, HBA 7, HBD 2, PSA 79.38, QED 0.4
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C2CC2)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: WGEGYCKWUWQOIP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 589.73, ALogP 5.31, HBA 9, HBD 2, PSA 85.86, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(OC)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: RZNBLEUQXRTRGF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 579.69, ALogP 4.45, HBA 10, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-QQFALQQCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-KWRYRJQPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-QKWRWFDPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: HBAGNJCIEGUKLI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 567.65, ALogP 4.58, HBA 9, HBD 2, PSA 85.86, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: ZTKZGNHMDMISHE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 563.69, ALogP 4.75, HBA 9, HBD 2, PSA 85.86, QED 0.38
Compound (SMILES): CCP(=O)(CC)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl
InChIKey: XBAUQTADQOFONU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 612.16, ALogP 5.87, HBA 9, HBD 2, PSA 85.86, QED 0.27
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: GERKWUCMHZITIS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 602.1, ALogP 5.23, HBA 9, HBD 2, PSA 85.86, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: FXYPQFBJRKMLDS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 598.13, ALogP 5.4, HBA 9, HBD 2, PSA 85.86, QED 0.33
Compound (SMILES): CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: CDIRFGIFXIGSSF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 598.13, ALogP 5.48, HBA 9, HBD 2, PSA 85.86, QED 0.31
Compound (SMILES): CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: RPUSLEYUMRGACQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 612.16, ALogP 5.87, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1
InChIKey: DEBFWFAAIWZWSH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 508.07, ALogP 4.84, HBA 8, HBD 2, PSA 68.79, QED 0.47
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2I)n1
InChIKey: IDRQGRCXNROMMS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 633.97, ALogP 5.45, HBA 8, HBD 2, PSA 68.79, QED 0.33
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1
InChIKey: WDRXGELIQZMTRU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 533.08, ALogP 4.71, HBA 9, HBD 2, PSA 92.58, QED 0.45
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC)n1
InChIKey: DRYWSMFQHZVTJK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 538.1, ALogP 4.85, HBA 9, HBD 2, PSA 78.02, QED 0.42
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: DGIKQZFVNNRZMT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 551.1, ALogP 3.94, HBA 9, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)N(C)C)n1
InChIKey: IHRFTDHYCNWNFR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 579.15, ALogP 4.54, HBA 9, HBD 2, PSA 89.1, QED 0.4
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIKey: WDUXPXHDIYWLHP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 615.2, ALogP 4.09, HBA 10, HBD 2, PSA 106.17, QED 0.37
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
InChIKey: RKXGEBJVNGSICG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 550.11, ALogP 5.04, HBA 9, HBD 2, PSA 85.86, QED 0.37
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)O)n1
InChIKey: HHXONKYVQVDMAS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 552.12, ALogP 4.9, HBA 9, HBD 3, PSA 89.02, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1
InChIKey: ZCTVEBRXLFXVIK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 586.16, ALogP 4.25, HBA 10, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)s1
InChIKey: OCQNLRXYCLHTBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 435.47, ALogP -0.21, HBA 9, HBD 4, PSA 198.51, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CJBCHBJIAGRVKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 656.74, ALogP -0.62, HBA 10, HBD 6, PSA 255.18, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: PSWPNJDDMZNTMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 672.75, ALogP -2.91, HBA 16, HBD 6, PSA 306.74, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)s1
InChIKey: FNEDBWUYFNKTAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 983.11, ALogP -1.31, HBA 20, HBD 8, PSA 399.08, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WHJLVHLMLADCRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 2551.02
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: VHMSKGDWLANAQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 2567.03
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)s1
InChIKey: VCKCICDHXYEUSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 2877.38
Compound (SMILES): COc1cccc(-c2nc3ccccc3c(=S)[nH]2)c1
InChIKey: SGSOUQOVKICATR-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR expressed in human HepG2 cells after 24 hrs by pXRE-luciferase reporter gene assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.34, ALogP 3.97, HBA 3, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(OC)c3ccccc3n2)c1
InChIKey: JVKZOMRKPPPPJU-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR expressed in human HepG2 cells after 24 hrs by pXRE-luciferase reporter gene assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1cccc(-c2nc(SC)c3ccccc3n2)c1
InChIKey: SAUVUKJMFHBLNQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR expressed in human HepG2 cells after 24 hrs by pXRE-luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 282.37, ALogP 4.03, HBA 4, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: QFHBAYMQVLMKAH-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 485.63, ALogP 4.47, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): CCCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: ZCANKGHYCWHDAH-WUFINQPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 499.66, ALogP 4.86, HBA 4, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C(C)C)c2ccc(Cc3ccccc3)cc21
InChIKey: FAAGCYPIDUFAHS-WUFINQPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 499.66, ALogP 4.72, HBA 4, HBD 3, PSA 95.66, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3ccccc3)cc21
InChIKey: DJFAPAQDMDGGSM-WUFINQPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 497.64, ALogP 4.47, HBA 4, HBD 3, PSA 95.66, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CCC2)c2ccc(Cc3ccccc3)cc21
InChIKey: NXRHUNYYQWAEPD-URLMMPGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 511.67, ALogP 4.86, HBA 4, HBD 3, PSA 95.66, QED 0.42
Compound (SMILES): COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: KHDNPBDGNXJORP-IZZNHLLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 487.6, ALogP 4.3, HBA 5, HBD 3, PSA 104.89, QED 0.48
Compound (SMILES): COCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: HPMVNXXVOVDOMU-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 501.63, ALogP 3.71, HBA 5, HBD 3, PSA 104.89, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc21
InChIKey: RQVAKFTYFHCKSG-IOWSJCHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 533.67, ALogP 5.38, HBA 4, HBD 3, PSA 95.66, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(CC(N)=O)c2ccc(Cc3ccccc3)cc21
InChIKey: QSXPAJKEBYTBFG-IZZNHLLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.62, ALogP 3.02, HBA 5, HBD 4, PSA 121.68, QED 0.39
Compound (SMILES): CCOC(=O)CN1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: XOSIMDZXJZLUIP-WUFINQPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 515.65, ALogP 4.1, HBA 6, HBD 3, PSA 104.89, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(CC(=O)O)c2ccc(Cc3ccccc3)cc21
InChIKey: OWKKAOIXYBAPSS-IZZNHLLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.6, ALogP 3.62, HBA 5, HBD 4, PSA 115.89, QED 0.39
Compound (SMILES): CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: JTRYMXBQTYBRPF-IOWSJCHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 535.69, ALogP 5.63, HBA 4, HBD 3, PSA 95.66, QED 0.29
Compound (SMILES): CCCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: VTNSVHHPVOOYNB-AJQTZOPKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 549.72, ALogP 6.02, HBA 4, HBD 3, PSA 95.66, QED 0.25
Compound (SMILES): COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIKey: JUZGQKDSNUFOCQ-XZWHSSHBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 537.66, ALogP 5.46, HBA 5, HBD 3, PSA 104.89, QED 0.3
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-GULCJCEISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-CZEKYUSCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-HRYLQFITSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3403.76
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5Cl)nn4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: MVAYPHGEGDDSJN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 96.68 nM (pChEMBL 7.010000228881836)
Descriptors: MW 631.11, ALogP 6.92, HBA 9, HBD 1, PSA 103.63, QED 0.16
Compound (SMILES): CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: AWOPBSAJHCUSAS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 283.38, ALogP 3.51, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cn1cc(-c2ccc(CN3Cc4ncccc4C3=O)c(F)c2)cn1
InChIKey: LIZQOZALTSDKFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation at human muscarinic acetylcholine receptor M1 assessed as effect on receptor internalization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 2.78, HBA 4, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): Cn1cc2c(-c3cc(F)c(Cn4cnc5ccccc5c4=O)c(F)c3)cccc2n1
InChIKey: BSPQQUALYZXPRE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.4, ALogP 4.28, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cn1cc2c(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cccc2n1
InChIKey: YEKADQKRALXHSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 403.39, ALogP 3.67, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): Cn1cc2c(-c3cc(F)c(Cn4c(=O)cnc5ccccc54)c(F)c3)cccc2n1
InChIKey: VGTLDUFMYOCHOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.4, ALogP 4.28, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4CCc5ncccc5C4=O)c(F)c3)cccc2n1
InChIKey: IRICKCQWXSQVCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 404.42, ALogP 4.11, HBA 4, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4C=CC5=NCCN5C4=O)c(F)c3)cccc2n1
InChIKey: XXNGCQOLVWGAAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.4, ALogP 3.68, HBA 4, HBD 0, PSA 53.73, QED 0.68
Compound (SMILES): Cn1cc2cc(-c3cc(F)c(Cn4c(=O)cnc5ncccc54)c(F)c3)ccc2n1
InChIKey: PUPPQIJTGDNLQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 403.39, ALogP 3.67, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): O=c1c2ccncc2ncn1Cc1c(F)cc(-c2ccc3cnccc3c2)cc1F
InChIKey: OEACBVIYPYOQPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 400.39, ALogP 4.33, HBA 5, HBD 0, PSA 60.67, QED 0.45
Compound (SMILES): Cn1cnc2ccc(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cc21
InChIKey: LQABNPFZQZTLCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.39, ALogP 3.67, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(-n2cc(-c3ccncc3)cn2)cc1
InChIKey: UKGSBPKSNSXMDN-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.4, ALogP 3.26, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4F)cn3)cc2)CC1
InChIKey: IYTRPENPLKPJIZ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.4, ALogP 2.83, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4)cn3)cc2)CC1
InChIKey: SFCDWDTYGWMEMV-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.41, ALogP 2.69, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCNCC4)cn3)cc2)CC1
InChIKey: BLFBSGVUERKSST-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of full-length MELK (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.57, ALogP 3.06, HBA 7, HBD 1, PSA 58.45, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OC[C@H]4CC[C@H](N)CC4)cn3)cc2)CC1
InChIKey: BTBNWDPTVMTGIC-AQYVVDRMSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.6, ALogP 3.58, HBA 7, HBD 1, PSA 72.44, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OCc4ccncc4)cn3)cc2)CC1
InChIKey: AGTQLXBDJPXYLW-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.52, ALogP 3.66, HBA 7, HBD 0, PSA 59.31, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OC4CCNCC4)cn3)cc2)CC1
InChIKey: CWQGVPGTEARVPR-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.55, ALogP 2.82, HBA 7, HBD 1, PSA 58.45, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OC4CCCCC4)cn3)cc2)CC1
InChIKey: WDDUOQDGYWMZCG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.56, ALogP 4.4, HBA 6, HBD 0, PSA 46.42, QED 0.62
Compound (SMILES): CC(C)COc1cnccc1-c1cnn(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: SYZOJQFDCIIANZ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.52, ALogP 3.72, HBA 6, HBD 0, PSA 46.42, QED 0.64
Compound (SMILES): c1cc(-c2cnn(-c3ccc(N4CCOCC4)cc3)c2)c(OCC2CCNCC2)cn1
InChIKey: UVBIUGIXVITCEG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.53, ALogP 3.15, HBA 7, HBD 1, PSA 64.44, QED 0.66