lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c23)CC1
InChIKey: BUMADWVVVPZKNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.54, ALogP 4.82, HBA 7, HBD 1, PSA 72.4, QED 0.44
Compound (SMILES): COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: URQBZIUFPRGLCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 392.85, ALogP 5.01, HBA 6, HBD 1, PSA 69.16, QED 0.5
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](C)N)B(O)O
InChIKey: MQFXWSJWILEPHS-NKWVEPMBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 202.06
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CC)B(O)O
InChIKey: INMYVQXGWVHEKG-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase 4
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 216.09
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCC)B(O)O
InChIKey: XXFWXPTVDDISDU-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase 4
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 230.12
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NC2CC2)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HUQGTFWUSCBZGA-UGDITCFWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid receptor kappa expressed in CHO cells
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 457.52, ALogP 3.11, HBA 7, HBD 1, PSA 111.91, QED 0.69
Compound (SMILES): COc1ccc(NCc2ccccn2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: LZUCGDNCEWQATQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.56, ALogP 3.83, HBA 7, HBD 2, PSA 84.95, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1
InChIKey: MJIKVOBLHMOFQR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.96, ALogP 4.11, HBA 6, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)ccc1NCc1nccs1
InChIKey: FDKOBCYTMUKPAV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.01, ALogP 4.53, HBA 7, HBD 2, PSA 75.72, QED 0.51
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NC(C)C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: QNYBKVAJTNWABH-NSKJFOJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid receptor kappa expressed in CHO cells
Measurement: EC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 579.65, ALogP 4.08, HBA 9, HBD 1, PSA 138.21, QED 0.38
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)NCC(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ATXLOEQZBIIDMW-LUNBTWSBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid receptor kappa expressed in CHO cells
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 565.62, ALogP 3.69, HBA 9, HBD 1, PSA 138.21, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)N2CCCC2C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CRFSVMJCFVSIED-WTTFTKPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid receptor kappa expressed in CHO cells
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 605.68, ALogP 4.56, HBA 9, HBD 0, PSA 129.42, QED 0.34
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1cc(Cl)ccc1NCc1nccs1
InChIKey: QXOVDVVHABLTCE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.06, ALogP 5.96, HBA 5, HBD 2, PSA 57.26, QED 0.34
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ncccc3c2)CC1)c1cc(Cl)ccc1NCc1nccs1
InChIKey: HCDOUMOHZABKDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.05, ALogP 5.35, HBA 6, HBD 2, PSA 70.15, QED 0.36
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)ccc1O
InChIKey: BSMAWMTURJNFBT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 388.85, ALogP 3.17, HBA 5, HBD 2, PSA 71.03, QED 0.84
Compound (SMILES): CC(C)Nc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CSOSFDAMUZPPKQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.94, ALogP 3.68, HBA 6, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): Nc1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SYWLZLQWXKYATL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.87, ALogP 3.05, HBA 5, HBD 2, PSA 76.82, QED 0.79
Compound (SMILES): CC(C)Nc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIKey: TTZCVNUVZDAQGO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.96, ALogP 3.88, HBA 5, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NC1CCC1
InChIKey: PPOFTYLSRJJIIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.95, ALogP 3.82, HBA 6, HBD 2, PSA 75.72, QED 0.71
Compound (SMILES): CC(C)CNc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: GDZZEHNKZPMFJP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.96, ALogP 3.93, HBA 6, HBD 2, PSA 75.72, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCC1CC1
InChIKey: UGKUJFAPSZYHAK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.95, ALogP 3.68, HBA 6, HBD 2, PSA 75.72, QED 0.68
Compound (SMILES): COc1ccc(NCC2CC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: MHRMHXVXRNSIPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.54, ALogP 3.64, HBA 6, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): COc1ccc(NCC2CCCCC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: FACXCSYTDSUMIQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 479.62, ALogP 4.81, HBA 6, HBD 2, PSA 72.06, QED 0.57
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)cnc1NCc1ccco1
InChIKey: CBNHBNWNTKQCFT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 459.38, ALogP 4.99, HBA 5, HBD 2, PSA 70.4, QED 0.52
Compound (SMILES): C#CCCCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LICPHDKHCZLRDM-DJGQEPPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid receptor kappa expressed in CHO cells
Measurement: EC50 = 223.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 484.55, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.26
Compound (SMILES): COc1ccc(NCC2CCOC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: MZEFPTGQCBVZSL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.57, ALogP 3.27, HBA 7, HBD 2, PSA 81.29, QED 0.62
Compound (SMILES): COc1ccc(CNc2ncc(Cl)cc2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FPDUAIUNJYJJTC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465, ALogP 4.75, HBA 5, HBD 2, PSA 66.49, QED 0.5
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1ncc[nH]1
InChIKey: ZUGBEEFYJHPTMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.95, ALogP 3.19, HBA 7, HBD 3, PSA 104.4, QED 0.49
Compound (SMILES): COc1ccc(NCc2cncnc2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: TXMNJORWSRBZPA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.55, ALogP 3.22, HBA 8, HBD 2, PSA 97.84, QED 0.51
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1c[nH]cn1
InChIKey: FHPVJZFHHRUENR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.95, ALogP 3.19, HBA 7, HBD 3, PSA 104.4, QED 0.49
Compound (SMILES): COc1ccc(NCc2ncc[nH]2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: SAHYNHFAOFTPKF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.54, ALogP 3.15, HBA 7, HBD 3, PSA 100.74, QED 0.47
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1cscn1
InChIKey: RGUHVPHGUPECBL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486, ALogP 3.93, HBA 8, HBD 2, PSA 88.61, QED 0.52
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1nccs1
InChIKey: DRKRJLHXAWZXGK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486, ALogP 3.93, HBA 8, HBD 2, PSA 88.61, QED 0.52
Compound (SMILES): COCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZTGLIBVUDOWBIV-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid receptor kappa expressed in CHO cells
Measurement: EC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.5, ALogP 2.97, HBA 9, HBD 0, PSA 118.34, QED 0.37
Compound (SMILES): COCOC(=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: ZTGLIBVUDOWBIV-JJKFDYOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid receptor kappa expressed in CHO cells
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.5, ALogP 2.97, HBA 9, HBD 0, PSA 118.34, QED 0.37
Compound (SMILES): COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: ACSHHJKLILVPFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.54, ALogP 3.15, HBA 7, HBD 3, PSA 100.74, QED 0.47
Compound (SMILES): CC(C)OCCNc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: RWCFUFFRGAMLIQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.99, ALogP 3.7, HBA 7, HBD 2, PSA 84.95, QED 0.54
Compound (SMILES): CC(C)OCCCNc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SCUVURVRWNDOGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.02, ALogP 4.09, HBA 7, HBD 2, PSA 84.95, QED 0.49
Compound (SMILES): COc1ccc(NCc2cncn2C)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: WANRDDNBDWTNAM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.57, ALogP 3.16, HBA 8, HBD 2, PSA 89.88, QED 0.52
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NC[C@H]1CCCO1
InChIKey: WFIGTTZMJQKLBS-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.97, ALogP 3.45, HBA 7, HBD 2, PSA 84.95, QED 0.64
Compound (SMILES): COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIKey: WJTFHIFZYXHLNQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 469.59, ALogP 4.58, HBA 5, HBD 3, PSA 82.28, QED 0.35
Compound (SMILES): COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CCN(Cc3ccc4ncccc4c3)CC2)c1
InChIKey: DKZLAZLZOMKUAS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.58, ALogP 3.97, HBA 6, HBD 3, PSA 95.17, QED 0.36
Compound (SMILES): CC(=O)c1ccc(CN2CCC(NC(=O)c3cc(Cl)ccc3NCc3c[nH]cn3)CC2)cc1
InChIKey: SKAZPBWHNNXIKX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.99, ALogP 4.27, HBA 5, HBD 3, PSA 90.12, QED 0.43
Compound (SMILES): Cc1ccc2c(O)c(CC(=O)NC3CCCCC3)cnc2n1
InChIKey: WDOGTDLSUBIDBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.64, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cc1ccc2c(O)c(CC(=O)NCc3ccccc3)cnc2n1
InChIKey: JOECIIRHZUATDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.5, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): C[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: JEXLPLDYRYUENX-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.65, ALogP 6.42, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): C[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: PXRKUDZYCJZQBB-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.65, ALogP 6.72, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): C(#Cc1ccccn1)C1=CCC(Nc2cccnc2)CC1
InChIKey: BARKOPROXAJBFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 275.36, ALogP 3.42, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: IOIBVLAFLPJENL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.36, ALogP 3, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): C(#Cc1ccccn1)C1=CCNCC1
InChIKey: UZNRTXNWHDCSNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 184.24, ALogP 1.35, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): Nc1ccc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc2n1
InChIKey: TVYCDYDWZLPFMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 328.76, ALogP 2.5, HBA 5, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): Nc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: WNFUASCGEDHFRX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.31, ALogP 1.85, HBA 5, HBD 3, PSA 101.13, QED 0.68
Compound (SMILES): CC(CNC(=O)[C@@]1(C)CCC[C@]2(C)c3ccccc3CC[C@@H]12)(c1ccccc1)c1ccccc1
InChIKey: FCQLLWXAPLXYQV-HQMADOEBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 451.65, ALogP 6.82, HBA 1, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): C[C@]1(C(=O)N2CCC(c3ccccc3)CC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: ZJPIFOVRFHBVNC-KZQOYIJHSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.59, ALogP 6.1, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(Oc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: VTXFDYQINNVIHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.35, ALogP 3.26, HBA 3, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): O=C(OCc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: DMSBEPZHOCQFNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 318.38, ALogP 3.4, HBA 3, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: CODBRTKMDJIHRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.43, ALogP 2.6, HBA 3, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: LAHRBSNIYBRZLJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.35, ALogP 2.22, HBA 5, HBD 3, PSA 104.21, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(O)ccc2c1O
InChIKey: DWGQFJRSIFPKJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 1.97, HBA 5, HBD 3, PSA 95.34, QED 0.69
Compound (SMILES): C[C@]1(C(=O)N2CCC3(C=Cc4ccccc43)CC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: YOBSSBAJFVWQAA-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.62, ALogP 6.28, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): C[C@]1(C(=O)N2CCCC(c3ccccc3)C2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: KCTVTEAWWHOHNZ-MYKDWEDJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 401.59, ALogP 6.1, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CC=C(C#Cc3ccccn3)CC2)c1
InChIKey: ULGOEAHHQNZHTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.43, ALogP 2.76, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(C#Cc3ccccn3)CC2)cc1
InChIKey: GJRYMBBDUMASOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.43, ALogP 2.76, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(Cl)ccc2c1O
InChIKey: VNGHXOZGXJAGKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 313.74, ALogP 2.92, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(Br)ccc2c1O
InChIKey: DQOVJFGLWVQOBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 3543 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.19, ALogP 3.03, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): C[C@]1(C(=O)NC(=O)C23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: IEPOYBLCAUUPJP-GDCRIOODSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.61, ALogP 5.56, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): C[C@]1(C(=O)NC(=O)C2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: RFGMOPNIYZVCFS-ZJGIAAPESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.63, ALogP 6.24, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: HMEVLPUHGYITTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 403.3, ALogP 3.22, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): Cc1ccc2c(O)c(Cc3ccccc3)cnc2n1
InChIKey: QRUPNIJLOWMQBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.23, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(NCCc3ccccc3)ccc2c1O
InChIKey: NYRZWCQSTPHTJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.92, HBA 5, HBD 3, PSA 87.14, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(NC3CCCCC3)ccc2c1O
InChIKey: QZEQWMKPDQWQPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 4.01, HBA 5, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): C[C@]1(C(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: FYECAKXFUFMVEN-RRWSZUJYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 418.62, ALogP 6.44, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): Cc1ccc2c(Cl)c(Cc3ccccc3)cnc2n1
InChIKey: ZHONSKVMKNREJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.75, ALogP 4.18, HBA 2, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): Cc1ccc2c(N=[N+]=[N-])c(Cc3ccccc3)cnc2n1
InChIKey: GFTOIPQCHLKALF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 275.32, ALogP 4.47, HBA 3, HBD 0, PSA 74.54, QED 0.4
Compound (SMILES): Cc1ccc2c(S)c(Cc3ccccc3)cnc2n1
InChIKey: JNNOALSYCGYTDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.37, ALogP 3.82, HBA 3, HBD 1, PSA 25.78, QED 0.71
Compound (SMILES): CN(C)c1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: ZPFVOJKWFWIWKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 322.37, ALogP 2.33, HBA 5, HBD 2, PSA 78.35, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(N(CCO)CCO)ccc2c1O
InChIKey: YPOSBFDSHKBNNO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 1.06, HBA 7, HBD 4, PSA 118.81, QED 0.46
Compound (SMILES): Cc1ccc2c(NC3CCCCC3)c(Cc3ccccc3)cnc2n1
InChIKey: RHHLBQWOANJNGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 5.27, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): Cc1ccc2c(NN)c(Cc3ccccc3)cnc2n1
InChIKey: DJJCXLWOUHOPRW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 264.33, ALogP 2.81, HBA 4, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): Cc1ccc2c(O)c(Cc3ccccc3Cl)cnc2n1
InChIKey: TVGXHFOPOIUKGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 3.89, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2ncccc2c1O
InChIKey: GMZBBHDOTINUDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 279.3, ALogP 2.27, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2nc(NCc3ccccc3)ccc2c1O
InChIKey: USYBDHKDWAGJOV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 3.88, HBA 5, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)cc3Cl)cn2-c2ccc(O)cc2)cc1
InChIKey: VIMDFWOMPNGDMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human cyclooxygenase-2 evaluated by enzyme linked immunosorbent assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 378.82, ALogP 4.98, HBA 5, HBD 3, PSA 78.51, QED 0.47
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)cc2)c(Cl)c1
InChIKey: RYDWJBNYCSGOFO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 313.14, ALogP 4.12, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(Br)c2)c(Cl)c1
InChIKey: AVSKLCKLTAIMHU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.03, ALogP 4.88, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(Cl)c(-c2cccc3cc(O)ccc23)c(Cl)c1
InChIKey: WFYCNZXXXWEGHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.2, ALogP 5.15, HBA 2, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2nc(C)ccc2c1O
InChIKey: KPXWNJGVBKCXKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 1.82, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): Cc1ccc2c(O)c(C(=O)OCc3ccccc3)cnc2n1
InChIKey: KMTZBDNNZJPRFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 3, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: MRUDLHYHNREGHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 293.33, ALogP 2.57, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: COOBJKRJONOFHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.09, ALogP 5.91, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): O=C(O)CNc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: SWLMBQBHXJFLIR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 441.11, ALogP 5.78, HBA 3, HBD 3, PSA 69.56, QED 0.48
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc2n1
InChIKey: BCPIVBRTJNYLEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.77, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NN3CCOCC3)cnc2n1
InChIKey: JSMGSYKGVHOBBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 288.31, ALogP 0.62, HBA 6, HBD 2, PSA 87.58, QED 0.84
Compound (SMILES): C[C@]1(C(=O)OCc2ccccc2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: KMEJLXYWBXIHMZ-JRFVFWCSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 364.49, ALogP 5.15, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): O=C(O)CCNc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: BTHQJOROLTXSRV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 455.13, ALogP 6.17, HBA 3, HBD 3, PSA 69.56, QED 0.43
Compound (SMILES): O=C(O)C(=O)Nc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: BPNAEYPMWGNDGQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 455.09, ALogP 5.3, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NN3CCN(C)CC3)cnc2n1
InChIKey: PFSDRKNZQWWEQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 2868 nM (pChEMBL 5.539999961853027)
Descriptors: MW 301.35, ALogP 0.54, HBA 6, HBD 2, PSA 81.59, QED 0.84
Compound (SMILES): C=CCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: WJRBGHXSPIFNBU-RLLQIKCJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 314.43, ALogP 4.13, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C=CCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DIWGSLNGJZKMCD-NRSPTQNISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 328.45, ALogP 4.52, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): O=C(O)CC(=O)Nc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: SSPTZMICBQOZRJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.12, ALogP 5.69, HBA 3, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): O=C(O)CCC(=O)Nc1cc(Cl)c(-c2cccc3c(Br)c(O)ccc23)c(Cl)c1
InChIKey: DIKVWUHCQNFJQS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 483.15, ALogP 6.09, HBA 3, HBD 3, PSA 86.63, QED 0.41
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC3CCCCC3)cnc2n1
InChIKey: UAOHPZFNVPCRPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 285.35, ALogP 2.71, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC3CCC(C)CC3)cnc2n1
InChIKey: LJEDDMCIFWLERA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.37, ALogP 2.95, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCCC(C)C)cnc2n1
InChIKey: XPPSZUBTUCEBEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 273.34, ALogP 2.42, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): C=CCCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: OGWPEHWENJNJMA-FCEUIQTBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.48, ALogP 4.91, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): C[C@]1(C(=O)NCCc2ccccc2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DYNZVVWJZHKCKP-GPXOXTDOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.53, ALogP 4.76, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1c(O)ccc2c(-c3c(Cl)cc(NC(=O)O)cc3Cl)cccc12
InChIKey: HOFMVIZUUIREPR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 362.21, ALogP 5.92, HBA 2, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): O=C(O)Nc1cc(Cl)c(-c2cccc3c(-c4ccccc4)c(O)ccc23)c(Cl)c1
InChIKey: YTJRUGBPZHFBMK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.28, ALogP 7.28, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(F)cc3)cnc2n1
InChIKey: QMAMYFKQVIXZAF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.32, ALogP 2.71, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1
InChIKey: BCUYZUSIUCGMDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.35, ALogP 2.58, HBA 5, HBD 2, PSA 84.34, QED 0.77
Compound (SMILES): C[C@]1(C(=O)NC2CC3CCC2C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QFGBXMNKPLHDLK-SMPAFLLBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 367.53, ALogP 4.71, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): C[C@]1(C(=O)NCC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DHBIWVAWNUNKJG-WPKHNGPTSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibitory concentration in LXRSPA alpha binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.63, ALogP 5.74, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc2c(-c3c(Cl)cc(NC(=O)CC(=O)O)cc3Cl)cccc2c1C(C)C
InChIKey: ZJBJLVZJXUYGMP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory concentration against cloned human thyroid hormone receptor beta 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.33, ALogP 6.36, HBA 3, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): C(#Cc1ccccn1)C1=CCCC1
InChIKey: PJMNINJICZHJJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 169.23, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): C(#Cc1ccccn1)C1=CCCCC1
InChIKey: ZWQFPYQWWDBORG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 183.25, ALogP 2.93, HBA 1, HBD 0, PSA 12.89, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1
InChIKey: CWPSZVWRTWBHKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 307.35, ALogP 2.88, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCCc3ccccc3)cnc2n1
InChIKey: NOPDFTZVAJQFFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.35, ALogP 2.62, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC(NC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12)C12CC3CC(CC(C3)C1)C2
InChIKey: AEORYXMWRGDQDS-LIFQUHLFSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.65, ALogP 6.12, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): CC1(C)C2CCC(NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)C1C2
InChIKey: GREUENDQALGMMV-XSYRNFCJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.59, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C(#CC1CCCCC1)c1ccccn1
InChIKey: WDQDPHLOSGNFKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 185.27, ALogP 3.01, HBA 1, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Sc2ccc3ccccc3c2)CCC1
InChIKey: TYYBKQGONXRWMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 341.48, ALogP 5.86, HBA 2, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccco3)cnc2n1
InChIKey: YTAXNXDGKHGYIC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 283.29, ALogP 2.17, HBA 5, HBD 2, PSA 88.25, QED 0.77