lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1ccc2c(NCc3ccccc3)cccc2c1=O
InChIKey: QWCZFPBQYXMDHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.38, ALogP 4.02, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCCn1ccc2c(NCc3cccc(OC)c3)cccc2c1=O
InChIKey: WKTDHQXPGRIDHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.41, ALogP 4.03, HBA 4, HBD 1, PSA 43.26, QED 0.74
Compound (SMILES): CCCn1ccc2c(NCc3ccc(OC)cc3)cccc2c1=O
InChIKey: IKZULTNPRONRDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.41, ALogP 4.03, HBA 4, HBD 1, PSA 43.26, QED 0.74
Compound (SMILES): CCCn1ccc2c(NCc3cccc(Oc4ccccc4)c3)cccc2c1=O
InChIKey: WDTPXPATBAAEGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.48, ALogP 5.82, HBA 4, HBD 1, PSA 43.26, QED 0.44
Compound (SMILES): CCCn1ccc2c(NCc3cccc(OC(F)(F)F)c3)cccc2c1=O
InChIKey: XNEFLZMHAJUXPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.38, ALogP 4.92, HBA 4, HBD 1, PSA 43.26, QED 0.66
Compound (SMILES): CCCn1ccc2c(NCc3ccccc3Cl)cccc2c1=O
InChIKey: MCJFNXTZCHTFPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.83, ALogP 4.68, HBA 3, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CCCn1ccc2c(N(Cl)CCc3ccccc3)cccc2c1=O
InChIKey: YVSVTYLMAIUAJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.85, ALogP 4.61, HBA 3, HBD 0, PSA 25.24, QED 0.61
Compound (SMILES): CCCn1ccc2c(N(Cl)Cc3ccccc3)cccc2c1=O
InChIKey: UMTYPARMVQQFES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.83, ALogP 4.57, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): CCCn1ccc2c(N(Cl)Cc3cccc(OC)c3)cccc2c1=O
InChIKey: ASOMIBIVSUWZCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in CHO cells assessed as incorporation of [35S]GTPgammaS after 30 mins by scintillation counting analysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.85, ALogP 4.58, HBA 4, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: BJIOETDXHXZDRQ-LEAFIULHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human catalytic domain of TACE assessed as inhibit the cleavage of the substrate by fluorescence-based FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 506.6, ALogP 3.27, HBA 7, HBD 3, PSA 127.01, QED 0.28
Compound (SMILES): COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OKHKINWJYOOKOF-GGXMVOPNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human catalytic domain of TACE assessed as inhibit the cleavage of the substrate by fluorescence-based FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 520.63, ALogP 3.31, HBA 7, HBD 3, PSA 127.01, QED 0.26
Compound (SMILES): C[C@@](O)(/C=C/[C@@H]1OC(=O)C=C[C@@H]1OCc1ccc(OCCOCCOCc2cn(CCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O
InChIKey: CTAIHJOUOCRLLG-VMWNOSHQSA-N
Target: Microtubule-associated protein 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P46821
Assay: Binding affinity to human recombinant MAP1B-HBR (589 to 790) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance analysis
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1035.12
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1F
InChIKey: SMRSZRSSKKXFOC-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 198.22, ALogP 2.18, HBA 2, HBD 2, PSA 37.3, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1Cl
InChIKey: MDRWHBKNJMNZNG-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 214.67, ALogP 2.7, HBA 2, HBD 2, PSA 37.3, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1Br
InChIKey: PCICPQGMOUITDE-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 259.12, ALogP 2.8, HBA 2, HBD 2, PSA 37.3, QED 0.63
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1I
InChIKey: CHAIXYFEVWTZNM-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): O=C(O)/C(S)=C/c1cccc(F)c1
InChIKey: VZNPOQRRWCKWSX-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 198.22, ALogP 2.18, HBA 2, HBD 2, PSA 37.3, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1cccc(Cl)c1
InChIKey: JQJZOGBHOXUCIV-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 214.67, ALogP 2.7, HBA 2, HBD 2, PSA 37.3, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1cccc(Br)c1
InChIKey: YLAWDJOHCCPJTD-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 259.12, ALogP 2.8, HBA 2, HBD 2, PSA 37.3, QED 0.63
Compound (SMILES): O=C(O)/C(S)=C/c1cccc(I)c1
InChIKey: CAHPXHQZHWTNBI-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(F)cc1
InChIKey: IBSBBUUSPOCCFV-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 198.22, ALogP 2.18, HBA 2, HBD 2, PSA 37.3, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(Cl)cc1
InChIKey: VYZXSVKKNPHGGV-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 214.67, ALogP 2.7, HBA 2, HBD 2, PSA 37.3, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(Br)cc1
InChIKey: QXTGSYHLHVXDPD-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 259.12, ALogP 2.8, HBA 2, HBD 2, PSA 37.3, QED 0.63
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cccc(F)c12
InChIKey: WXAVHVXEHUMWTD-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 237.25, ALogP 2.66, HBA 2, HBD 3, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cccc(Cl)c12
InChIKey: MBYBDGDGKFRRRC-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 253.71, ALogP 3.18, HBA 2, HBD 3, PSA 53.09, QED 0.57
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cccc(Br)c12
InChIKey: CTQACZBZDJBGLG-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.16, ALogP 3.29, HBA 2, HBD 3, PSA 53.09, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2ccc(F)cc12
InChIKey: HWMQHECFXSVZGN-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 237.25, ALogP 2.66, HBA 2, HBD 3, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2ccc(Cl)cc12
InChIKey: FZWOIWPKOTYUHS-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 253.71, ALogP 3.18, HBA 2, HBD 3, PSA 53.09, QED 0.57
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2ccc(Br)cc12
InChIKey: RLEKFRNXGFHPHZ-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.16, ALogP 3.29, HBA 2, HBD 3, PSA 53.09, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2ccc(I)cc12
InChIKey: UIYCQDSQSXULQE-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.16, ALogP 3.13, HBA 2, HBD 3, PSA 53.09, QED 0.45
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cc(F)ccc12
InChIKey: WRHHYODNWSJABU-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 237.25, ALogP 2.66, HBA 2, HBD 3, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cc(Cl)ccc12
InChIKey: MCOFTZPQEVXNLY-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 253.71, ALogP 3.18, HBA 2, HBD 3, PSA 53.09, QED 0.57
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cc(Br)ccc12
InChIKey: BTHAZQKLFQMXOX-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.16, ALogP 3.29, HBA 2, HBD 3, PSA 53.09, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cc(I)ccc12
InChIKey: QXCWYLQSLSZQDN-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.16, ALogP 3.13, HBA 2, HBD 3, PSA 53.09, QED 0.45
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2c(F)cccc12
InChIKey: PVCOGASVAVBZOY-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 237.25, ALogP 2.66, HBA 2, HBD 3, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2c(Cl)cccc12
InChIKey: FUEAHHCBLKDESS-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 253.71, ALogP 3.18, HBA 2, HBD 3, PSA 53.09, QED 0.57
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2c(Br)cccc12
InChIKey: CYFVQGCUFYOBRX-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.16, ALogP 3.29, HBA 2, HBD 3, PSA 53.09, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2c(I)cccc12
InChIKey: GILNKFVWOCICBZ-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.16, ALogP 3.13, HBA 2, HBD 3, PSA 53.09, QED 0.45
Compound (SMILES): C/C(=N\NC(N)=[Se])c1cccc(Br)c1
InChIKey: PUKWRVHXZHYJSH-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Non-competitive inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-AMC as substrate assessed as function of velocity after 30 mins
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 319.06
Compound (SMILES): NC(=[Se])NN=C(c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: RMZVQTNWWHMJAH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Non-competitive inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-AMC as substrate assessed as function of velocity after 30 mins
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 460.03
Compound (SMILES): CCCC/C(=N/NC(N)=[Se])c1ccc(Cl)c(Cl)c1
InChIKey: HGHZFBKBVIBIRK-WJDWOHSUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Non-competitive inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-AMC as substrate assessed as function of Vmaxapp after 30 mins
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 351.14
Compound (SMILES): COC(=O)[C@H](CC(=O)N[C@@H](CO)C(=O)O)CC(C)C
InChIKey: JBCHSUHQGWKTER-IUCAKERBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP using N-Dansyl-D-Ala-Gly-p-nitro-Phe-Gly as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 275.3, ALogP -0.23, HBA 5, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): CC(C)C[C@H]1CC(=O)N([C@@H](CO)C(=O)O)C1=O
InChIKey: BVEYKSGPSFUVKT-YUMQZZPRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP using N-Dansyl-D-Ala-Gly-p-nitro-Phe-Gly as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.26, ALogP -0.15, HBA 4, HBD 2, PSA 94.91, QED 0.65
Compound (SMILES): COC(=O)C(CC(C)C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: QEMQNAQGXUOZQK-MQWKRIRWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP using N-Dansyl-D-Ala-Gly-p-nitro-Phe-Gly as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.27, ALogP -0.62, HBA 5, HBD 3, PSA 112.93, QED 0.42
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O
InChIKey: ZBKNPKITENESSB-YUMQZZPRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP using N-Dansyl-D-Ala-Gly-p-nitro-Phe-Gly as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): CC(C)C[C@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O
InChIKey: ZBKNPKITENESSB-SFYZADRCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of ECE-1 in human NCO cells using Mca-Arg-Pro-Pro-GlyPhe-Ser-Ala-DpaOH as substrate after 45 mins by fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): CC(C)C[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PBKZFAANHLYJOZ-YUMQZZPRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP using N-Dansyl-D-Ala-Gly-p-nitro-Phe-Gly as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): CCCCCCCC[N+]1(C)CCCC1
InChIKey: JWPBORWCDZAHAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.37, ALogP 3.59, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): CCCCCCCC[n+]1ccccc1.[Cl-]
InChIKey: OVIYAWWBKPWUOH-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.33, ALogP 3.33, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): CN(C)C(N(C)C)N(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: IINGWZXRTHGKBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.25, ALogP -0.05, HBA 3, HBD 0, PSA 9.72, QED 0.52
Compound (SMILES): C[N+](C)(C)C.FC(F)(F)C(F)(F)[P-](F)(F)(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIKey: JMONIMQHVGVNSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 519.15
Compound (SMILES): CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=C([O-])C(F)(F)F
InChIKey: OEDJAKMCWJUAHH-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.71, ALogP 8.51, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): CN(C)Cc1cc2c(N)nc(-c3ccco3)nc2s1
InChIKey: YMWQVYNWUGXUMK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 274.35, ALogP 2.6, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): CCN(CC)Cc1cc2c(N)nc(-c3ccco3)nc2s1
InChIKey: RCZCVIITBKZQEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 302.4, ALogP 3.38, HBA 6, HBD 1, PSA 68.18, QED 0.78
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CNC3CC3)cc12
InChIKey: WUIJOMASCIDKAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 286.36, ALogP 2.79, HBA 6, HBD 2, PSA 76.97, QED 0.77
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CNC3CCCCC3)cc12
InChIKey: IEJJEPFSVOJDJL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.44, ALogP 3.96, HBA 6, HBD 2, PSA 76.97, QED 0.76
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCCC3)cc12
InChIKey: MPLWCHQDAAXUTI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 300.39, ALogP 3.13, HBA 6, HBD 1, PSA 68.18, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(CN4CCCC4)sc3n2)o1
InChIKey: GWDOUYRHSUMZRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 314.41, ALogP 3.44, HBA 6, HBD 1, PSA 68.18, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(CN4CCCCC4)sc3n2)o1
InChIKey: FOJYUPBAOXSZNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 328.44, ALogP 3.83, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCCCCC3)cc12
InChIKey: SSJXHQWCBBLDCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 328.44, ALogP 3.91, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCOCC3)cc12
InChIKey: WKCYYQAUFYIEID-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 316.39, ALogP 2.37, HBA 7, HBD 1, PSA 77.41, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)o1
InChIKey: JGUHMFYVPGNRJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 330.41, ALogP 2.67, HBA 7, HBD 1, PSA 77.41, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(CN4CCc5ccccc5C4)sc3n2)o1
InChIKey: JQPWKEHWBDMVSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.49, ALogP 4.4, HBA 6, HBD 1, PSA 68.18, QED 0.57
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CC=CCC3)cc12
InChIKey: DHPWIFQARXXGQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 312.4, ALogP 3.3, HBA 6, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: DQGINLYIRVGFBW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 332.4, ALogP 3.47, HBA 6, HBD 1, PSA 68.18, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(F)(F)CC3)cc12
InChIKey: FQKBLTSUJQOBHC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.39, ALogP 3.76, HBA 6, HBD 1, PSA 68.18, QED 0.78
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCCC(F)(F)C3)cc12
InChIKey: KYXCXHCFXDUHNI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 350.39, ALogP 3.76, HBA 6, HBD 1, PSA 68.18, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccco3)nc2s1
InChIKey: PVOIMUIDWFQGQH-TXEJJXNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 342.47, ALogP 4.3, HBA 6, HBD 1, PSA 68.18, QED 0.77
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(O)CC3)cc12
InChIKey: KHGJAKBDYWCOCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.41, ALogP 2.49, HBA 7, HBD 2, PSA 88.41, QED 0.77
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(=O)CC3)cc12
InChIKey: LHLASRBBJLLXBC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.4, ALogP 2.7, HBA 7, HBD 1, PSA 85.25, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCSCC3)cc12
InChIKey: JLNSLVQTOFIKNL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 332.45, ALogP 3.08, HBA 7, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CC=CC3)cc12
InChIKey: QQIOCFQBLXDVEC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 298.37, ALogP 2.91, HBA 6, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(F)C3)cc12
InChIKey: NODVTCVYEKKYAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 318.38, ALogP 3.08, HBA 6, HBD 1, PSA 68.18, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(F)(F)C3)cc12
InChIKey: PLMVCFRVDIOGTR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 336.37, ALogP 3.37, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): CCc1ccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)o1
InChIKey: RRCZCUQRGGLIMB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.44, ALogP 2.93, HBA 7, HBD 1, PSA 77.41, QED 0.78
Compound (SMILES): CCc1ccc(-c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2)o1
InChIKey: XEUKFUARDJGJMN-BETUJISGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.52, ALogP 4.86, HBA 6, HBD 1, PSA 68.18, QED 0.71
Compound (SMILES): CC(C)c1ccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)o1
InChIKey: CWUXDGOITNMQIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 1360 nM (pChEMBL 5.866000175476074)
Descriptors: MW 358.47, ALogP 3.49, HBA 7, HBD 1, PSA 77.41, QED 0.77
Compound (SMILES): CC(C)c1ccc(-c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2)o1
InChIKey: REEADPXWNDGNRR-OKILXGFUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.55, ALogP 5.42, HBA 6, HBD 1, PSA 68.18, QED 0.65
Compound (SMILES): Nc1nc(-c2ccc(C3CC3)o2)nc2sc(CN3CCOCC3)cc12
InChIKey: ZPQCBODOEWYNQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 356.45, ALogP 3.24, HBA 7, HBD 1, PSA 77.41, QED 0.77
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccc(C4CC4)o3)nc2s1
InChIKey: ASEQWFSPOTUKPX-BETUJISGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.53, ALogP 5.17, HBA 6, HBD 1, PSA 68.18, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc(C(F)F)o2)nc2sc(CN3CCOCC3)cc12
InChIKey: RLAIROREOVIRRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.39, ALogP 3.3, HBA 7, HBD 1, PSA 77.41, QED 0.76
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccc(C(F)F)o3)nc2s1
InChIKey: XJZUTGSOPFAJOW-PHIMTYICSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.48, ALogP 5.23, HBA 6, HBD 1, PSA 68.18, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc(C(F)F)o2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: QHQLXOQCSMIVGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.41, ALogP 4.41, HBA 6, HBD 1, PSA 68.18, QED 0.72
Compound (SMILES): Nc1nc(-c2ccc(C(F)F)o2)nc2sc(CN3CCC(F)(F)CC3)cc12
InChIKey: SJOVJIZDIQLXHK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 400.4, ALogP 4.7, HBA 6, HBD 1, PSA 68.18, QED 0.64
Compound (SMILES): Nc1nc(-c2ccc(C(F)F)o2)nc2sc(CN3CCCC(F)(F)C3)cc12
InChIKey: DQLLJWUSZBDRSA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 400.4, ALogP 4.7, HBA 6, HBD 1, PSA 68.18, QED 0.64
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCCC3)cc12
InChIKey: UPQXIAUISDXGAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 334.83, ALogP 3.78, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCCCCC3)cc12
InChIKey: OJRPIQOVUDLNTN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 362.89, ALogP 4.56, HBA 6, HBD 1, PSA 68.18, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCOCC3)cc12
InChIKey: GFSSAAYYIYDECC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 350.83, ALogP 3.02, HBA 7, HBD 1, PSA 77.41, QED 0.78
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: QVZKQFXSTMMYJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 366.85, ALogP 4.12, HBA 6, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCCC(F)(F)C3)cc12
InChIKey: SIBFPKPAHIKMSK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 384.84, ALogP 4.42, HBA 6, HBD 1, PSA 68.18, QED 0.72
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CC=CCC3)cc12
InChIKey: CMCQWYYGEHUAAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 346.84, ALogP 3.95, HBA 6, HBD 1, PSA 68.18, QED 0.73
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CC=CC3)cc12
InChIKey: PHIWHRQKTGUGOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 332.82, ALogP 3.56, HBA 6, HBD 1, PSA 68.18, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(Cl)o2)nc2sc(CN3CCC(F)(F)C3)cc12
InChIKey: VCBLBVBFJCRLBB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.81, ALogP 4.03, HBA 6, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(Br)o2)nc2sc(CN3CCCC3)cc12
InChIKey: UOWFPFZCSRKHRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 379.28, ALogP 3.89, HBA 6, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(Br)o2)nc2sc(CN3CCOCC3)cc12
InChIKey: MSYSWNVJDMLYSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.28, ALogP 3.13, HBA 7, HBD 1, PSA 77.41, QED 0.73
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccc(Br)o3)nc2s1
InChIKey: XMOFKJPRCUCULG-PHIMTYICSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.36, ALogP 5.06, HBA 6, HBD 1, PSA 68.18, QED 0.64
Compound (SMILES): Nc1nc(-c2ncco2)nc2sc(CN3CCOCC3)cc12
InChIKey: PHCUNYOPWAHCPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 317.37, ALogP 1.76, HBA 8, HBD 1, PSA 90.3, QED 0.79
Compound (SMILES): Nc1nc(-c2ncco2)nc2sc(CN3CC=CC3)cc12
InChIKey: KTQWTFPDXSIZBM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 299.36, ALogP 2.3, HBA 7, HBD 1, PSA 81.07, QED 0.75
Compound (SMILES): Nc1nc(-c2ncco2)nc2sc(CN3CC=CCC3)cc12
InChIKey: SHKCYAQXYCFAIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.39, ALogP 2.69, HBA 7, HBD 1, PSA 81.07, QED 0.75
Compound (SMILES): Nc1nc(-c2nccs2)nc2sc(CN3CCOCC3)cc12
InChIKey: IHXNUNBVWZQVOL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.44, ALogP 2.23, HBA 8, HBD 1, PSA 77.16, QED 0.79
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)n1
InChIKey: UCCZMOGQKILXEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.47, ALogP 2.54, HBA 8, HBD 1, PSA 77.16, QED 0.78
Compound (SMILES): Cc1csc(-c2nc(N)c3cc(CN4[C@H](C)CCC[C@@H]4C)sc3n2)n1
InChIKey: JWUSYBDXQVHORB-TXEJJXNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.55, ALogP 4.47, HBA 7, HBD 1, PSA 67.93, QED 0.73
Compound (SMILES): Nc1nc(-c2ccon2)nc2sc(CN3CCOCC3)cc12
InChIKey: QKQOXGZLHWKKPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 317.37, ALogP 1.76, HBA 8, HBD 1, PSA 90.3, QED 0.79
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccon3)nc2s1
InChIKey: FZSKZZJPMPFQAW-PHIMTYICSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.46, ALogP 3.69, HBA 7, HBD 1, PSA 81.07, QED 0.78
Compound (SMILES): Nc1nc(-c2cccs2)nc2sc(CN3CCCC3)cc12
InChIKey: XZHSQEWBGGQSRX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.46, ALogP 3.6, HBA 6, HBD 1, PSA 55.04, QED 0.8