lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)cc1
InChIKey: DEOOBPPKXZRIEW-RELWKKBWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.54, ALogP 6.02, HBA 3, HBD 1, PSA 47.56, QED 0.51
Compound (SMILES): CN(C)CCC/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIKey: RANYXAKUNNDPOJ-LVZFUZTISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 422.57, ALogP 5.12, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OADUPLVUCDKDJD-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.51, ALogP 2.76, HBA 4, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1O
InChIKey: GXAWEOGMNHTNSL-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine D3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 420.34, ALogP 3.81, HBA 4, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): O=C(NCC#CCN1CC2CC2C1)C(O)(c1ccccc1)C1CCCCC1
InChIKey: QSUCYFDVXHIGGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 3582 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.51, ALogP 2.53, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2c(c1)OCCO2
InChIKey: CCCAZXHLWPASRC-QHHAFSJGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.4, ALogP 3.36, HBA 6, HBD 1, PSA 72.92, QED 0.74
Compound (SMILES): O=C(NC1CC1)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: RXVHNQJRLPWMJA-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 600.62, ALogP 5.11, HBA 5, HBD 3, PSA 76.71, QED 0.27
Compound (SMILES): CC(C)NC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: JKJSJPHXCRZLKD-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 602.63, ALogP 5.35, HBA 5, HBD 3, PSA 76.71, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: PPKCWGLTAGNYCP-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 616.66, ALogP 5.74, HBA 5, HBD 3, PSA 76.71, QED 0.25
Compound (SMILES): O=C(NCc1ccccc1F)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: CJYACAQSCXVWGG-WJOKGBTCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity at melanocortin-5 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 668.67, ALogP 6.29, HBA 5, HBD 3, PSA 76.71, QED 0.16
Compound (SMILES): O=C(NCCO)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: YITJJGWDWIIORX-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 604.6, ALogP 3.94, HBA 6, HBD 4, PSA 96.94, QED 0.24
Compound (SMILES): O=C(NC1CCCC1)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: JAOFTGJUMOHSQY-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 628.67, ALogP 5.89, HBA 5, HBD 3, PSA 76.71, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: YUWGYIKUNIEZHJ-RMKNXTFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 281.31, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2cccnc2c1
InChIKey: GFYCXLQAPXNSNG-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.44, ALogP 5.29, HBA 4, HBD 1, PSA 58.12, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIKey: OBSYBRPAKCASQB-FBCTZMOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): O=C(CCCCC1CCSS1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AJUUAUZWBQPTFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human recombinant butyrylcholinesterase
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 429.66, ALogP 5.36, HBA 5, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): CCC1=N[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@H](c2ccc(O)cc2)N1
InChIKey: YSPZCXSHEWGXRL-BJKOFHAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effective concentration against estrogen receptor beta of MCF-7-2a cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.53, ALogP 4.45, HBA 5, HBD 2, PSA 57.09, QED 0.73
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: UDKZGAJICQNPNZ-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine D3 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)CC1
InChIKey: CSCALARMRWAOKB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.54, ALogP 5.49, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): CSc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: GYHZBYPKMNZJKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.41, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): CC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1
InChIKey: VILIDDZBEXSSLV-JKSUJKDBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 expressed in MDCK cells
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 497.49, ALogP 4.31, HBA 7, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): CC(C)OC(=O)N1C[C@H](S)CC1CNCc1cc(F)ccc1F
InChIKey: KPTREEYKORVOGB-ARLHGKGLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 expressed in MDCK cells
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.43, ALogP 2.97, HBA 4, HBD 2, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccccc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: VMHDGEAEYAEKDC-XUZVUQJVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 356.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1ccccc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: ZURBJDMSPHHJIC-LANXURAOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.44, ALogP 3.66, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(C2CC2C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: ZODZKHUBOYRAIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 351.45, ALogP 4.5, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CC(C)Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BCHAIBKMOIIFTL-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 337.42, ALogP 4.31, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NCCO3)cc1
InChIKey: JJHKVNJBDRGMKW-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 336.44, ALogP 4.44, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCC(=O)N3)cc1
InChIKey: CRJCMPVAZDKUKX-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 350.42, ALogP 3.97, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: WSUWAYJJAKDSCO-GGJONWOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.48, ALogP 3.53, HBA 4, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)cc(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VGIVGIXVJZXIDZ-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCCCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: OOZQERIPPMVBFT-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 337.42, ALogP 4.45, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IEBFRRATFZBOGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human recombinant butyrylcholinesterase
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.71, ALogP 6.14, HBA 5, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: DZZKIEPRZCBGHN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 415.54, ALogP 4, HBA 5, HBD 2, PSA 50.18, QED 0.68
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UJYFHDXYPAFONC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human recombinant butyrylcholinesterase
Measurement: IC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 499.79, ALogP 7.31, HBA 5, HBD 2, PSA 54.02, QED 0.21
Compound (SMILES): CC(C)CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: KOYKOWFMIFLPJS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 457.62, ALogP 5.03, HBA 5, HBD 2, PSA 50.18, QED 0.56
Compound (SMILES): Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCCC4)CC3)cc2)c1
InChIKey: NYTXFAONXOFVQE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 483.66, ALogP 5.7, HBA 5, HBD 2, PSA 50.18, QED 0.5
Compound (SMILES): CC(C)C/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIKey: SHGJSGCAJRTIIG-XDJHFCHBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 393.53, ALogP 5.82, HBA 3, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: BCLVOHWVSOVRMZ-XVNBXDOJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.32, ALogP 3.83, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CC(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: VOVCAFWIQXNUIB-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 603.62, ALogP 5.78, HBA 6, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): CCNC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: VITHTUWCONJLQU-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 588.6, ALogP 4.97, HBA 5, HBD 3, PSA 76.71, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OCCO3)cc1
InChIKey: JMQLBKXINAXGLB-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 338.4, ALogP 4.37, HBA 4, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: SLGLZEJKMBCODK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 546.78, ALogP 5.7, HBA 5, HBD 0, PSA 22.19, QED 0.29
Compound (SMILES): Nc1ccccc1C(=O)NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WCPFRPNMWXGWQY-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine D3 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 419.36, ALogP 3.68, HBA 4, HBD 2, PSA 61.6, QED 0.55
Compound (SMILES): CN(C(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2
InChIKey: XZCXTIFRGDGSBA-KPKJPENVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 351.45, ALogP 4.43, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(/C(=C/C(=O)Nc2ccc3c(c2)OCCO3)CCC(=O)O)cc1
InChIKey: BDTXEMMMBFGWFG-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 409.48, ALogP 4.64, HBA 4, HBD 2, PSA 84.86, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(/C=C/CNc2ccc3c(c2)OCCO3)cc1
InChIKey: NIHFZYNITGYTTO-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 323.44, ALogP 4.88, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: SKELLLNCSZWXGW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 339.44, ALogP 4.33, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VSZMAQGFUVAACQ-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 370.42, ALogP 3.05, HBA 3, HBD 2, PSA 83.63, QED 0.85
Compound (SMILES): CCC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C
InChIKey: VPWBEIUMAJCDIT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): Cc1ccc(C=O)cc1
InChIKey: FXLOVSHXALFLKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 120.15, ALogP 1.81, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): Nc1cccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: FWYMLODBNSUZMM-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine D3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.36, ALogP 3.68, HBA 4, HBD 2, PSA 61.6, QED 0.55
Compound (SMILES): O=C(NCC#CCN1CC2CC2C1)C(O)(c1ccccc1)c1ccccc1
InChIKey: MFYWTFAQMMIPBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.46, ALogP 1.99, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): Clc1ccc2ccc(Cl)cc2c1
InChIKey: DWBQZSYTSNYEEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: VGXFIZVZRKZEGJ-XNRHGJAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.46, ALogP 2.82, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): Oc1ccc([C@@H]2N=CN[C@@H]2c2ccc(OCCN3CCCCC3)cc2Cl)c(Cl)c1
InChIKey: JLVDPPIAEWJQPN-FCHUYYIVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effective concentration against estrogen receptor beta of MCF-7-2a cells
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.37, ALogP 4.98, HBA 5, HBD 2, PSA 57.09, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2cccnc2c1
InChIKey: XCVQPMMHCHOHBL-VMPITWQZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 428.41, ALogP 4.14, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: SFENXHDDTGTDQM-BJMVGYQFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 323.39, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RTRMUACSBJWYCR-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Nc1c[n+](Cc2nc(O)nc(O)c2Br)c[nH]1
InChIKey: DWGNYUNINKFEKS-UHFFFAOYSA-O
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory concentration against human thymidine phosphorylase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 287.1, ALogP -0.1, HBA 5, HBD 4, PSA 111.93, QED 0.58
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FUZSKXNTSYMEMF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human recombinant butyrylcholinesterase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.68, ALogP 5.75, HBA 5, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OKOXMIDOARJMIV-WAMOPIEASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 360.86, ALogP 4.01, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1
InChIKey: NKJJSGYHJDTRAX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.55, ALogP 5.35, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: WVGGRDFFTPHRGU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 414.55, ALogP 5.06, HBA 4, HBD 2, PSA 46.94, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ZUJYERMUJVVLER-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 419.52, ALogP 2.73, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: OAKPWEUQDVLTCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT M184V)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.18, ALogP 0.43, HBA 12, HBD 5, PSA 238.67, QED 0.33
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1
InChIKey: HIVBATDUVFEJFZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.83, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCCCNCCCCNCCCN
InChIKey: RSEXFRQQJHVYPG-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.64, ALogP 1.72, HBA 5, HBD 5, PSA 108.28, QED 0.21
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1[N+](=O)[O-]
InChIKey: TYHIPEJQVKIDKD-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine D3 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): CC(=O)c1ccc2ccc(C)cc2c1
InChIKey: BKIDFNNNXAJZLV-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 184.24, ALogP 3.35, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GWKZBCSXCDIJEX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human recombinant butyrylcholinesterase
Measurement: IC50 = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 485.76, ALogP 6.92, HBA 5, HBD 2, PSA 54.02, QED 0.24
Compound (SMILES): CC(C)N1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: YLNWZYQQSWHFOP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 443.59, ALogP 4.78, HBA 5, HBD 2, PSA 50.18, QED 0.61
Compound (SMILES): NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FPBUGSBZFOFWAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human recombinant butyrylcholinesterase
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 289.81, ALogP 3.53, HBA 3, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NCCC3)cc1
InChIKey: NIHRJDMPSWVCEM-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.46, ALogP 4.99, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JOSIKCKIOOITNP-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.51, ALogP 2.76, HBA 4, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDNVUDRWHBFBKO-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.44, ALogP 2.61, HBA 8, HBD 0, PSA 109.11, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1cc(F)cc(N2CCOCC2)c1
InChIKey: WDYHPKURZUGMIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.89, ALogP 4.54, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: JJRHZGGFNFBSQM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.63, ALogP 5.31, HBA 5, HBD 2, PSA 50.18, QED 0.54
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: MTHZQNMVJGFKRT-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 589.59, ALogP 5.39, HBA 6, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCCF
InChIKey: KDEFFRZENHEKTD-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 607.58, ALogP 5.34, HBA 6, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3cccnc3c2)cc1
InChIKey: DVQXSZAZWBIEPK-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.43, ALogP 5.18, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCOC(=O)CC/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIKey: BQVRRSBEEJDHHY-KNTRCKAVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.54, ALogP 5.12, HBA 5, HBD 1, PSA 73.86, QED 0.48
Compound (SMILES): CN(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: HSMWDLAIQGCRBD-AREMUKBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 588.61, ALogP 4.92, HBA 5, HBD 2, PSA 67.92, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)N1CCCC1
InChIKey: VFJOTTZGMDRNPT-MUUNZHRXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 614.64, ALogP 5.45, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BPPMFSSMTHXNCA-RMKNXTFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.34, ALogP 3.42, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: CHBUIMMDJBMLEL-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 309.37, ALogP 3.67, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SYPFWCALJLWHML-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.52, ALogP 2.73, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: PISLVZAGNHHXMO-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: HEXTXRMVMKIBQR-RZPFDVGOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human eosinophils
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.6
Compound (SMILES): Oc1cc(Cl)c([C@@H]2N=CN[C@@H]2c2ccc(OCCN3CCCCC3)cc2Cl)c(Cl)c1
InChIKey: IOMUFHNCTKDSQD-YADHBBJMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effective concentration against estrogen receptor beta of MCF-7-2a cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.81, ALogP 5.63, HBA 5, HBD 2, PSA 57.09, QED 0.58
Compound (SMILES): C(=C1c2ccccc2-c2ccccc21)c1cccnc1
InChIKey: BLCSWOVDOADBOW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 255.32, ALogP 4.65, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): C(=C(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: GOQNCJGTIMHWGO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 257.34, ALogP 4.67, HBA 1, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CNC3CC3)cc2)CC1
InChIKey: JBDUQNRNGIRPJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 288.44, ALogP 3.19, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)cc2C[C@H]3C1C5
InChIKey: UYVJZQXUZSFCBU-BZVPYYLYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)C3Cc4cccc5c4C2(CCN3CC2CC2)C1O5
InChIKey: GJFLZGCDXSDABO-JXOQWRPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 443.59, ALogP 4.48, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: AUNHRXZPYDMERZ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response evoked by cAMP on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.63, ALogP 7.45, HBA 2, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): O=C(S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1)c1ccccc1
InChIKey: UZHWIRWAHWQBBD-VQTJNVASSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 expressed in MDCK cells
Measurement: IC50 = 480.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 559.56, ALogP 5.61, HBA 7, HBD 0, PSA 74.3, QED 0.35
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C
InChIKey: ZGMMCFCEPYTSLI-LICLKQGHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 423.43, ALogP 2.64, HBA 7, HBD 3, PSA 130.23, QED 0.5
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: WLUDJBASYYHRDC-WQLSENKSSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: GQENGHZHJWXFLG-XYOKQWHBSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CNc3ccccc3)cc2)CC1
InChIKey: LBIHKNJGZIBWIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 324.47, ALogP 4.55, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)NC(C)C)cc2)c1-c1ccccc1
InChIKey: JOWURAUWDXAHSR-SFQUDFHCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.55, ALogP 6.5, HBA 4, HBD 2, PSA 71.45, QED 0.31
Compound (SMILES): CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2
InChIKey: DBPFGWTUHBQYTM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(N2CCN3CCCCC3C2)cc1
InChIKey: ZGHFWBDHZZKWSI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.6, ALogP 5.22, HBA 4, HBD 1, PSA 29.95, QED 0.61
Compound (SMILES): O=C(Nc1cccc(O)c1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1
InChIKey: KKXSDSWMIHFYQS-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Streptococcus pyogenes serotype M3 (strain ATCC BAA-595 / MGAS315)
UniProt: P0DB00
Assay: Inhibitory concentration against Streptococcus pyogenes beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.44, ALogP 5.8, HBA 4, HBD 3, PSA 95.86, QED 0.36
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2cccc(/C=C/C(=O)O)c2)c1-c1ccccc1
InChIKey: OFUCLUDWVJQMNY-SDNWHVSQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.46, ALogP 6.06, HBA 4, HBD 2, PSA 79.65, QED 0.38
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]1(O)CC1c2ccccc2NC1C3
InChIKey: IHRCRJPSYSWXEH-FKLDJIBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.5, ALogP 3, HBA 5, HBD 3, PSA 64.96, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cccc2ncccc12
InChIKey: AZCFQZKBMHXEIT-SDNWHVSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1cccc2ncccc12
InChIKey: AZCFQZKBMHXEIT-KAMYIIQDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(O)c(NC(=O)c3ccccc3F)c2)cc1O)c1ccccc1F
InChIKey: PHYCHQQRJUZTGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.46, ALogP 5.47, HBA 4, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): Cc1cccc(Nc2ncc(-c3ccccc3)o2)c1
InChIKey: XLGKHWGSIZWZNN-UHFFFAOYSA-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 = 579.9 nM (pChEMBL 6.239999771118164)
Descriptors: MW 250.3, ALogP 4.39, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccncc1)CC2
InChIKey: JRWJGUYEZHCVMC-PTNGSMBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 221.3, ALogP 3.88, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CC/C2=C\c1cncs1
InChIKey: YBVSJXCRZPLUNH-YRNVUSSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 243.33, ALogP 3.64, HBA 3, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Sc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: BCMSRTVJHVFYFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.87, ALogP 5.13, HBA 3, HBD 2, PSA 71.77, QED 0.52