lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C(=O)NC)c2)c(C)c1
InChIKey: GHHDPZAABUUQIX-AATRIKPKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 339.4, ALogP 2.95, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): CCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: NXNYZMCJEATBKA-XHDPSFHLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 330.38, ALogP 2.28, HBA 7, HBD 3, PSA 113.29, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)NC1CCCCC1)C(=O)O
InChIKey: CYLMKLJFKIVFIB-NSHDSACASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP -0.55, HBA 4, HBD 7, PSA 169.43, QED 0.17
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CNC(=O)NC1CCCCC1)C(=O)O
InChIKey: OJEVDTSCOGNFST-JTQLQIEISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.35, ALogP 0.05, HBA 4, HBD 5, PSA 144.83, QED 0.43
Compound (SMILES): O=C(CNC(=O)NC1CCCCC1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: UGJJLPFIWQDQQP-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 0.15, HBA 4, HBD 5, PSA 136.21, QED 0.48
Compound (SMILES): O=C(CNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SEXJEYDTHDUNIJ-HNNXBMFYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 1.43, HBA 3, HBD 4, PSA 107.53, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)NC1CCCCC1)C(=O)O
InChIKey: HZURMEQDCNXNCE-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.37, ALogP 0.84, HBA 3, HBD 4, PSA 107.53, QED 0.58
Compound (SMILES): O=C(O)CCCNC(=O)NC1CCCCC1
InChIKey: WSVFRGGLURJIMG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 228.29, ALogP 1.48, HBA 2, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): COC(=O)CCCNC(=O)NC1CCCCC1
InChIKey: QDXXGVVKSQMYHV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 242.32, ALogP 1.57, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: LXXVMFMEGTXQDQ-ZDUSSCGKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.48, ALogP 0.23, HBA 4, HBD 7, PSA 169.43, QED 0.15
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: FEQRDOCTZDJWCA-LBPRGKRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 357.41, ALogP 0.83, HBA 4, HBD 5, PSA 144.83, QED 0.37
Compound (SMILES): O=C(CCCNC(=O)NC1CCCCC1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: DHAADFYMUJJNSJ-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 365.43, ALogP 0.93, HBA 4, HBD 5, PSA 136.21, QED 0.41
Compound (SMILES): O=C(CCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HOATWWQBDAORFC-KRWDZBQOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.47, ALogP 2.21, HBA 3, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: WSTHMSHMJGSVNM-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.43, ALogP 1.62, HBA 3, HBD 4, PSA 107.53, QED 0.51
Compound (SMILES): O=C(O)CCCCCNC(=O)NC1CCCCC1
InChIKey: KFTVEPYSUSWBRD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.35, ALogP 2.26, HBA 2, HBD 3, PSA 78.43, QED 0.61
Compound (SMILES): COC(=O)CCCCCNC(=O)NC1CCCCC1
InChIKey: WHXVJNIBTQCTJK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 270.37, ALogP 2.35, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: OYLWOZUPLOPKMO-HNNXBMFYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.54, ALogP 1.01, HBA 4, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: JTWSAFSLSWJZAO-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.46, ALogP 1.61, HBA 4, HBD 5, PSA 144.83, QED 0.32
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: RVGMFOCXSIFTLP-INIZCTEOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 1.71, HBA 4, HBD 5, PSA 136.21, QED 0.36
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QMPFHYPQDAALDA-IBGZPJMESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.52, ALogP 2.99, HBA 3, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O
InChIKey: OMFRIARJZQSQPV-INIZCTEOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 355.48, ALogP 2.4, HBA 3, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RSSKZVHNFBBSSO-FUXBKTLASA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1
InChIKey: QMKBSZUODNVGBF-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2NS(C)(=O)=O
InChIKey: IIGBHFJNVWQBMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 377.9, ALogP 2.99, HBA 4, HBD 2, PSA 85.08, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZAKACLKQLDVSMU-UZYORVLWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 847.04, ALogP 0.01, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZAKACLKQLDVSMU-ISBPOBPSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at hMC4R transfected in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 847.04, ALogP 0.01, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: DKHPVUADMFUYGQ-XLIVJYPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 868.01, ALogP -0.7, HBA 9, HBD 10, PSA 317.77, QED 0.04
Compound (SMILES): COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCO4)ncnc2c1
InChIKey: MKPLAMMDMLMBRI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.46, ALogP 3.58, HBA 8, HBD 1, PSA 77.97, QED 0.69
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)cc(OC4CCOCC4)c23)c1
InChIKey: KSOSADFISSODEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 542.08, ALogP 4.61, HBA 9, HBD 1, PSA 81.21, QED 0.37
Compound (SMILES): CC1(C)OCC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: GJIJECXLJGLDOJ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2N
InChIKey: UEGRKPLAHWHWQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.81, ALogP 3.4, HBA 3, HBD 2, PSA 64.93, QED 0.73
Compound (SMILES): COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCCO4)ncnc2c1
InChIKey: XKHSUSZUHQRZFF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 422.49, ALogP 3.63, HBA 8, HBD 1, PSA 77.97, QED 0.67
Compound (SMILES): CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12
InChIKey: BCHOPQZXYFIQMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.96, ALogP 4.25, HBA 9, HBD 1, PSA 87.2, QED 0.5
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: PIRPMAZXSSPTGR-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
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)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1061.25
Compound (SMILES): CC(=O)N1CCN(CCOc2cc(OC(C)C)c3c(Nc4c(F)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: ODKPHHJCMRKOPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.55, ALogP 3.57, HBA 9, HBD 1, PSA 98.28, QED 0.49
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1
InChIKey: SFRJZUUWOHSDKB-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC12CC3Cc4nc5cc(Cl)ccc5c(N)c4C(C1)C3N2
InChIKey: GRHPZPXUMGBOHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.81, ALogP 3.25, HBA 3, HBD 2, PSA 50.94, QED 0.78
Compound (SMILES): CC12CC3Cc4nc5cc(Cl)ccc5c(N)c4C(C1)C3N2S(C)(=O)=O
InChIKey: GIBJSDQKBFLJLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 377.9, ALogP 2.92, HBA 4, HBD 1, PSA 76.29, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c23)c1
InChIKey: UDMCXVWGJLMNDD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.92, ALogP 4.52, HBA 7, HBD 1, PSA 68.74, QED 0.62
Compound (SMILES): c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCO2
InChIKey: LNJYPLCGMKINCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.55, ALogP 4.13, HBA 9, HBD 1, PSA 87.2, QED 0.51
Compound (SMILES): CC[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: AMNIWOGJSGRPMO-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: UTHUTBNOTJCXJO-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WLRALWDNXQLRMA-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: HLILQABBLFGERM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 527.02, ALogP 5.18, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cccc(Oc4ccncc4)c13)OCO2
InChIKey: PHAAIKAANHPKFM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.8, ALogP 4.94, HBA 7, HBD 1, PSA 78.39, QED 0.53
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Cl)c1
InChIKey: MZNGBOXGRZTNNC-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.8, ALogP 3.49, HBA 5, HBD 1, PSA 68.12, QED 0.86
Compound (SMILES): COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIKey: VVKSFHCTJLSWTD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.9, ALogP 4.24, HBA 8, HBD 1, PSA 77.97, QED 0.63
Compound (SMILES): COc1cc(Oc2ccncc2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIKey: WERIFZUGFNVEFZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.83, ALogP 4.95, HBA 8, HBD 1, PSA 87.62, QED 0.48
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Br)c1
InChIKey: HWVZWJAOPCCHNQ-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 483.16, ALogP 4.57, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: UTHUTBNOTJCXJO-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CCCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VKDDTXQJPLLFCH-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Cl)c1
InChIKey: GISCUQUOMQBZMT-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.8, ALogP 3.84, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): CC[C@@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: NEFOAUFJRACOBK-JKSUJKDBSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: QPKZNXSXCNZSDC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.99, ALogP 4.79, HBA 9, HBD 1, PSA 87.2, QED 0.46
Compound (SMILES): CN1CCN(CCCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: NNTCPBYVAUSUOH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.06, ALogP 4.33, HBA 10, HBD 1, PSA 90.44, QED 0.38
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(I)c1
InChIKey: YGSHVUGVSPRNFI-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.25, ALogP 3.44, HBA 5, HBD 1, PSA 68.12, QED 0.67
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of MYT1 (unknown origin)
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCCO2
InChIKey: MNYUDSXBPUCGII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.58, ALogP 4.18, HBA 9, HBD 1, PSA 87.2, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(/C=C/I)c1)N2
InChIKey: AHEMMEONOCHONP-DBUDALRPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 102.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(/C=C/Br)c1)N2
InChIKey: HRJQWACHSNEZEE-DBUDALRPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 350.26, ALogP 3.45, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCCCC4)c23)c1
InChIKey: PVCJFQPSQDXYBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 527.07, ALogP 5.85, HBA 8, HBD 1, PSA 77.97, QED 0.33
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1
InChIKey: WPOXAFXHRJYEIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.95, ALogP 4.76, HBA 7, HBD 1, PSA 68.74, QED 0.57
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: OWEIZFWQMOUOHL-PIHIASKNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.46, ALogP 2.55, HBA 4, HBD 2, PSA 84.82, QED 0.87
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: POAHYXZXLSZBDG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 727.84, ALogP 8.16, HBA 7, HBD 2, PSA 88.37, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VLDSOJXTMRDIAY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 662.77, ALogP 6.21, HBA 9, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1
InChIKey: MCQVKUSFTJLOFU-IAGOWNOFSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.29, ALogP 3.77, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: IEKPELSFCDOQBA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 5.01, HBA 6, HBD 1, PSA 90.29, QED 0.42
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin T1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by fluorescence assay relative to control
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CNC1CO2
InChIKey: QDUNOUQOKOYLCH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Activity at human dopamine D1 receptor expressed in HEK293 cells assessed as stimulation of cAMP production
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CO2
InChIKey: QDUNOUQOKOYLCH-MLGOLLRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Activity at human dopamine D1 receptor expressed in HEK293 cells assessed as stimulation of cAMP production
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@H]1CO2
InChIKey: QDUNOUQOKOYLCH-LRDDRELGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Activity at human dopamine D1 receptor expressed in HEK293 cells assessed as stimulation of cAMP production
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: UOQYIXROQIKTLQ-JYMLRBTQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 371.49, ALogP 2.94, HBA 4, HBD 2, PSA 84.82, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ULGKOBWVPCWKOE-BGYRXZFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from rat brain cortex adenosine A1 receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 388.47, ALogP 2.38, HBA 6, HBD 2, PSA 109.98, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(C3)C(C5)C4)[nH]c2n(CCC)c1=O
InChIKey: IDHJABAMUQNMKF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 356.47, ALogP 2.78, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): Cc1cc(CSC(=N)NC(=N)N)c(C)cc1CSC(=N)NC(=N)N
InChIKey: UQMGTQSCMRRWFV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR:NADPH complex expressed in Escherichia coli BL21 (DE3) rosetta cells
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.52, ALogP 1.61, HBA 6, HBD 8, PSA 171.5, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ZAPNHSIRIXRZCP-ZRZAMGCNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.55, ALogP 1.59, HBA 8, HBD 2, PSA 128.08, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)N(C)CC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: BBAIDTHZIBWSIU-PSWAGMNNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 1.93, HBA 8, HBD 1, PSA 119.29, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCCC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: GTUOMXJRILRSTH-PSWAGMNNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.57, ALogP 1.98, HBA 8, HBD 2, PSA 128.08, QED 0.54
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: WREHUVWNPSWCPW-YJPTXTSQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.51, ALogP 3.18, HBA 4, HBD 2, PSA 84.82, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](/C=C/C(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: VPQZQQILWCCMPS-UYGKQXMSSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 414.51, ALogP 2.94, HBA 6, HBD 2, PSA 109.98, QED 0.68
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-HZCBDIJESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from rat brain cortex adenosine A1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(C34CCC(O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: JMEHHVKPUQMNOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 360.46, ALogP 2.04, HBA 6, HBD 2, PSA 92.91, QED 0.85
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
InChIKey: UFPMVCAGTVEGMT-CGDGTSQQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 4.06, HBA 4, HBD 2, PSA 101.89, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CCCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: BGGPFCJYYBWGTM-YHBQERECSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 430.55, ALogP 3.55, HBA 6, HBD 2, PSA 109.98, QED 0.63
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
InChIKey: SYGGDNIWKSBCDC-JEACLXLTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 441.58, ALogP 4.3, HBA 4, HBD 2, PSA 101.89, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC4C[C@@H]3[C@H]3O[C@@H]43)[nH]c2n(CCC)c1=O
InChIKey: OQCJPFYWFGUHIN-KAELQNTISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from rat brain cortex adenosine A1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 344.42, ALogP 1.6, HBA 6, HBD 1, PSA 85.21, QED 0.83
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NHAYKDHIHBRAHL-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.22, ALogP -1.55, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1
InChIKey: TVHZXCKQSILXQE-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.19, ALogP -0.39, HBA 13, HBD 6, PSA 279.67, QED 0.19
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: KHWJVDNWRQSROE-FERBBOLQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-LMOVPXPDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-UNTBIKODSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): CC(=O)SCc1ccc(-c2cccnc2)o1
InChIKey: RZXSREPAAUXUKM-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 233.29, ALogP 3.12, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: BMJOHSBBMARQHC-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.23, ALogP -1.25, HBA 10, HBD 6, PSA 200.77, QED 0.24
Compound (SMILES): SCc1ccc(-c2cccnc2)o1
InChIKey: GLMNDKCXHHOKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 191.25, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.74
Compound (SMILES): CSCc1ccc(-c2cccnc2)o1
InChIKey: QSLAHFFHHYZNQL-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 205.28, ALogP 3.2, HBA 3, HBD 0, PSA 26.03, QED 0.77
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FYZYNONXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): c1cncc(-c2ccc(C3SCCS3)o2)c1
InChIKey: UITMTMQMFFBLFB-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 249.36, ALogP 3.82, HBA 4, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): NCc1ccc(-c2ccccc2)o1
InChIKey: HQHHWOJYOUTZHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 173.21, ALogP 2.41, HBA 2, HBD 1, PSA 39.16, QED 0.76
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: SEUHNFHNNANEAJ-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.3, ALogP -1.26, HBA 12, HBD 5, PSA 224.05, QED 0.19
Compound (SMILES): COc1ccc(/C=C/c2cccc(OC)c2)cc1
InChIKey: PMVLDTCOUSZSHN-VOTSOKGWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-BDQAORGHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](O)c3ccccc3)C4)cc2)CC1
InChIKey: KGHHVSJZWGWWDG-JOCHJYFZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 460.54, ALogP 1.99, HBA 6, HBD 3, PSA 104.8, QED 0.54
Compound (SMILES): NCc1ccc(-c2ccccc2)s1
InChIKey: PKRPFYKLLXGKDE-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 189.28, ALogP 2.87, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1cscc1-c1ccccc1
InChIKey: WHBGQMUVLIUNQW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 174.27, ALogP 3.72, HBA 1, HBD 0, PSA 0, QED 0.62
Compound (SMILES): c1ccc(-c2ccsc2)cc1
InChIKey: ZDQZVKVIYAPRON-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 160.24, ALogP 3.42, HBA 1, HBD 0, PSA 0, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: LEODOYNQKMXKRC-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y6 receptor assessed as IP accumulation by SPA
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.06, ALogP -1.86, HBA 10, HBD 6, PSA 217.84, QED 0.25
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-BDQAORGHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): Cc1csc(-c2cccnc2)n1
InChIKey: MOUXQYCTQDNCAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 176.24, ALogP 2.51, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): c1cncc(-c2cc[nH]n2)c1
InChIKey: JJLMOUMOJSUSSX-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 145.17, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AZLXOEYOOFJHLI-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.19, ALogP -2.31, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-BOXHHOBZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human adrenergic alpha 1D receptor expressed in CHO cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): NCc1cc(-c2cccnc2)n[nH]1
InChIKey: OTHCSWRZZBYQIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 174.21, ALogP 0.93, HBA 3, HBD 2, PSA 67.59, QED 0.71