lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OOCZYZNDKCLOHE-OUGPXSNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1022.18
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OOCZYZNDKCLOHE-RWHXLNGPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1022.18
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C1=O
InChIKey: UMHVNRYGRKBTCG-NEIMRPMKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1041.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C1=O
InChIKey: UMHVNRYGRKBTCG-KARZDNGNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1041.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: NUEQNUVEEKTGQM-GTBIJRGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1015.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AODONYDDQNDROG-QLXMJECZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1072.24
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AODONYDDQNDROG-KJOXKCFISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1072.24
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C1=O
InChIKey: REMHNXQVRVXAGT-ZYVZXDBOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1091.29
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C1=O
InChIKey: REMHNXQVRVXAGT-UEXUGAHTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1091.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VNTJATGNGDRIFN-YHJYOBJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1534.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: RVKSMTBVJXMWFD-LKXMEDRNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1593.82
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1N.[Na+]
InChIKey: SQBRDXRLIQWAQF-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.5, ALogP 3.54, HBA 7, HBD 4, PSA 152.58, QED 0.27
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: RDQCJFIZGVSQMF-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.38, ALogP 3.97, HBA 11, HBD 5, PSA 214.56, QED 0.14
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: OYRBECSWWSRTLP-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.38, ALogP 4.27, HBA 10, HBD 4, PSA 177.26, QED 0.18
Compound (SMILES): COc1nc(Cl)nc(Nc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2S(=O)(=O)[O-])n1.[Na+].[Na+]
InChIKey: SJQXWLUEUYITSH-UHFFFAOYSA-L
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 633.02, ALogP 2.87, HBA 13, HBD 5, PSA 240.86, QED 0.13
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2Cl)c2c1CCCC2
InChIKey: VBPHFCWYMBATTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 522.97, ALogP 7.43, HBA 4, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): COCCCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
InChIKey: SGBHWSPPZXFKMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 550.6, ALogP 6.93, HBA 6, HBD 1, PSA 74.22, QED 0.23
Compound (SMILES): C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
InChIKey: RMMWVBYHCKSFMW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.54, ALogP 6.53, HBA 5, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): COCCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
InChIKey: QDWVNPSRUMXIOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 536.57, ALogP 6.54, HBA 6, HBD 1, PSA 74.22, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccncc4)CC3)cc2)c2ccccc2n1
InChIKey: WRDNQNGMPREKKZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 546.65, ALogP 3.83, HBA 8, HBD 2, PSA 121.72, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)c2ccccc2n1
InChIKey: AAVVXYJNWGIBPT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 614.55, ALogP 5.74, HBA 7, HBD 2, PSA 108.83, QED 0.19
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: CXZHJWRHSTZNHB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 533.63, ALogP 2.2, HBA 8, HBD 2, PSA 142.97, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: JRSOKCXTAIQJPK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 561.68, ALogP 2.97, HBA 8, HBD 2, PSA 142.97, QED 0.32
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2ccco2)cn2c(C)c(C)nc12
InChIKey: NUUQKRDJXWZEIG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 345.45, ALogP 5.44, HBA 4, HBD 1, PSA 42.47, QED 0.54
Compound (SMILES): Cc1cccc(C)c1CNc1cc(N2CCNC2=O)cn2c(C)c(C)nc12
InChIKey: KOHDMWKBUVOITI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.47, ALogP 3.71, HBA 4, HBD 2, PSA 61.67, QED 0.74
Compound (SMILES): CCc1cccc(C)c1CNc1cc(-c2ncnn2C)cn2c(C)c(C)nc12
InChIKey: IJGCNVPTZVEOMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 374.49, ALogP 4.23, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2ncnc2CO)cn2c(C)c(C)nc12
InChIKey: YMEJDVRSUORBRI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.46, ALogP 3.25, HBA 7, HBD 2, PSA 80.27, QED 0.56
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cnc(CO)n2)cn2c(C)c(C)nc12
InChIKey: YUXJYSUSUASGKW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 376.46, ALogP 3.25, HBA 7, HBD 2, PSA 80.27, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VDHLHILIXOHGNF-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.37, ALogP 3.07, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): O=C(CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCNC(=O)OCc1ccccc1
InChIKey: KMMSPMPORWBMTE-QBDLAISOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 593.73, ALogP 2.71, HBA 7, HBD 5, PSA 149.1, QED 0.14
Compound (SMILES): NCCCCCNC(=O)CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: VXPAAABROXRBQT-XHXISMBCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.59, ALogP 0.74, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JUKNHBAVDHQUJP-LMBAYHJBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.55, ALogP 0.45, HBA 6, HBD 3, PSA 105.22, QED 0.45
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#N)c1C
InChIKey: ANXBSPWXGJOSNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 517.53, ALogP 6.42, HBA 6, HBD 1, PSA 88.78, QED 0.33
Compound (SMILES): Cc1cc(COc2cc(COc3ccc(C(F)(F)F)cc3)ccc2Sc2ccc(OCC(=O)O)c(C)c2C)no1
InChIKey: DSYUMRSZFRRIPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 573.59, ALogP 7.39, HBA 7, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCc2cccnc2)c1C
InChIKey: HIWVJWKNISSDFF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 569.6, ALogP 7.49, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cc(C(N)=O)ccc2=O)cn2c(C)c(C)nc12
InChIKey: XSQBHUDKEMPJMV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.5, ALogP 3.43, HBA 6, HBD 2, PSA 94.42, QED 0.52
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2ncccc2=O)cn2c(C)c(C)nc12
InChIKey: LRZALAWCYDMOCP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 373.46, ALogP 3.73, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cnccc2=O)cn2c(C)c(C)nc12
InChIKey: XIZBFDTZSLSHTR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.46, ALogP 3.73, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2ccc(=O)cc2)cn2c(C)c(C)nc12
InChIKey: SUVHLBHXIPQGAC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 372.47, ALogP 4.33, HBA 5, HBD 1, PSA 51.33, QED 0.58
Compound (SMILES): Cc1ccccc1CNc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: SECCFJLAASGLAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 4.02, HBA 5, HBD 1, PSA 51.33, QED 0.6
Compound (SMILES): Cc1oc2nc1-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=NC(CS1)c1nc-2c(C)o1
InChIKey: YVSQVYZBDXIXCC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells in presence of primer (T2AG3)3 by primer extension assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 582.51, ALogP 5.77, HBA 16, HBD 0, PSA 194.57, QED 0.21
Compound (SMILES): O=C(c1cc2cc(OCCCN3CCCCC3)ccc2[nH]1)N1CCOCC1
InChIKey: RXIURVGGLQTWNU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 371.48, ALogP 2.9, HBA 4, HBD 1, PSA 57.8, QED 0.79
Compound (SMILES): O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2[nH]1)N1CCOCC1
InChIKey: XNWBLSUDQWDOPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.47, ALogP 2.65, HBA 4, HBD 1, PSA 57.8, QED 0.9
Compound (SMILES): CC(C)(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
InChIKey: AWGXEGNEJAFGFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.51, ALogP 3.28, HBA 4, HBD 1, PSA 57.8, QED 0.88
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
InChIKey: HJVGEURXALHFBQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 371.48, ALogP 2.89, HBA 4, HBD 1, PSA 57.8, QED 0.9
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCCCCC4)cc3c2)CC1
InChIKey: OARMAHSONWWGIV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 383.54, ALogP 4.44, HBA 3, HBD 1, PSA 48.57, QED 0.85
Compound (SMILES): CN1CC(CC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: HOYBUULCSXDSPC-KAOUJKNGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 457.58, ALogP 0.79, HBA 6, HBD 2, PSA 96.43, QED 0.5
Compound (SMILES): CN1CC(CC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: VOGZLMQCZGOADJ-FLJXZVEISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 471.6, ALogP 1.18, HBA 6, HBD 2, PSA 96.43, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: UMKOSVICWGLVQX-HOTGVXAUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 331.42, ALogP 1.65, HBA 4, HBD 2, PSA 72.88, QED 0.65
Compound (SMILES): O=C(NO)[C@H]1CC2(CC[C@@H]1C(=O)N1CCN(c3ccccc3)CC1)CC2
InChIKey: ZFHJWQWVJPMAIW-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.45, ALogP 2.04, HBA 4, HBD 2, PSA 72.88, QED 0.64
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ncccn3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: LLERDZFFAHHXOS-UHFFFAOYSA-L
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.56, ALogP 2.81, HBA 11, HBD 5, PSA 218.74, QED 0.15
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ncccn3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: DHSXKIJRVYLSCI-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 487.5, ALogP 3.57, HBA 9, HBD 4, PSA 164.37, QED 0.21
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCc2ccncc2)c1C
InChIKey: QOVRZVRUKFJQMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 569.6, ALogP 7.49, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC2CCCO2)c1C
InChIKey: SVFNGSMWVYNIBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 562.61, ALogP 7.07, HBA 6, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCCN2CCOCC2)c1C
InChIKey: NUAROWKZTRKIIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 591.65, ALogP 6.23, HBA 7, HBD 1, PSA 77.46, QED 0.27
Compound (SMILES): Cc1ccccc1CNc1cc(-n2cncn2)cn2c(C)c(C)nc12
InChIKey: SXRFIFLANPJWQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 332.41, ALogP 3.45, HBA 6, HBD 1, PSA 60.04, QED 0.62
Compound (SMILES): Cc1nc2c(NCc3ccc(F)cc3Cl)cc(-n3ccccc3=O)cn2c1C
InChIKey: UFWOHRJEMMPVKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 396.85, ALogP 4.51, HBA 5, HBD 1, PSA 51.33, QED 0.55
Compound (SMILES): Cc1nc2c(NCc3ccc(F)cc3Cl)cc(-n3cncn3)cn2c1C
InChIKey: JMWWMMLEAUJIFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.82, ALogP 3.94, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): Cc1nc2c(NCc3ccccc3)cc(-n3ccccc3=O)cn2c1C
InChIKey: GSIKNNVDKLEWNH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.42, ALogP 3.71, HBA 5, HBD 1, PSA 51.33, QED 0.61
Compound (SMILES): COc1ccccc1CNc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: IXGNTQQGMMPWEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 374.44, ALogP 3.72, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: ZKOYCMCWNDWXSA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.33, ALogP 1.26, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): COC1CCN(C(=O)c2cc3cc(OC4CCN(C(C)C)CC4)ccc3[nH]2)CC1
InChIKey: WKMRKBPUKMGAQZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.54, ALogP 3.67, HBA 4, HBD 1, PSA 57.8, QED 0.83
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(O)C4)cc3c2)CC1
InChIKey: OOYIGWVMYVWDDF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.48, ALogP 2.63, HBA 4, HBD 2, PSA 68.8, QED 0.87
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCCC(F)(F)C4)cc3c2)CC1
InChIKey: TYHLMFODAUOGBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.49, ALogP 4.29, HBA 3, HBD 1, PSA 48.57, QED 0.83
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1
InChIKey: MLIYUVZSBYCPSQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.49, ALogP 4.29, HBA 3, HBD 1, PSA 48.57, QED 0.83
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCS(=O)(=O)CC4)cc3c2)CC1
InChIKey: WBHAOCOEICCUDM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.55, ALogP 2.29, HBA 5, HBD 1, PSA 82.71, QED 0.82
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JQTQTEMWCRRECT-LLQWEQGGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.56, ALogP 1.89, HBA 5, HBD 2, PSA 93.19, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-GFUWAVFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CN1CCN(C(=O)CC2CC[C@H](C(=O)N3CCN(c4ccccc4)CC3)[C@@H](C(=O)NO)C2)CC1
InChIKey: AVCGYVHCLDMOAW-GFUWAVFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.6, ALogP 1.04, HBA 6, HBD 2, PSA 96.43, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCOCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: DSPHOALBCOPTJE-LLQWEQGGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 458.56, ALogP 1.12, HBA 6, HBD 2, PSA 102.42, QED 0.51
Compound (SMILES): O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIKey: AFHJQYHRLPMKHU-CGISPIQUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 1 hr by fluorescence photometric analysis
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 418.4, ALogP -0.89, HBA 9, HBD 7, PSA 167.91, QED 0.33
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCCN2CCCC2)c1C
InChIKey: ATOGFGNRPUMKBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 575.65, ALogP 6.99, HBA 6, HBD 1, PSA 68.23, QED 0.25
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#CCCO)c2c1CCCC2
InChIKey: FNMVEAXKJOARBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 586.63, ALogP 6.54, HBA 6, HBD 2, PSA 85.22, QED 0.25
Compound (SMILES): C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: ZCORSQTXEMWYOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.58, ALogP 6.79, HBA 5, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): CC(/C=C/c1ccccc1)=C\C(=O)NCCCCCC(=O)NO
InChIKey: FIMYEORZUZGRFU-TVYVBBRWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 316.4, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.22
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)[O-])cc3)[nH]c2c1=O.[Na+]
InChIKey: LOGHIOFTXJWNRY-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat adenosine A1 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc2cccnc2c1)NCCCCCC(=O)NO
InChIKey: IXKLILPHPNZHNB-CSKARUKUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 327.38, ALogP 2.43, HBA 4, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ODSQODTUNULBHF-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 464.15, ALogP -0.36, HBA 10, HBD 5, PSA 223.91, QED 0.25
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIKey: PBDMWGSHTOZGOM-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.46, ALogP 2.22, HBA 5, HBD 4, PSA 99.37, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: OGBMKVWORPGQRR-UMXFMPSGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of 125I-PTH (1 to 15 residues) from human PTHR1 expressed in African green monkey COS7 cell membranes at 300 uM after 90 mins by gamma counting analysis
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 4117.79
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)nc2n(C)c1=O
InChIKey: YSTDMWZJVOJXPJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 594.1, ALogP 3.4, HBA 10, HBD 1, PSA 118.35, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)cc2n(C)c1=O
InChIKey: DLDXAAWYBLTTEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat adenosine A1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.44, ALogP 0.59, HBA 7, HBD 3, PSA 118.35, QED 0.51
Compound (SMILES): O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)NO
InChIKey: UYZBNNODRNHVBB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 350.42, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): CCOC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: VFNRZHHIOIJKGR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.83, ALogP 5.6, HBA 4, HBD 3, PSA 74.35, QED 0.4
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: UNDGVXYIMIZWAS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human whole blood assessed as 5-HETE formation after 10 mins by intact cell based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(CCCc4ccccc4)CC3)cc12
InChIKey: MIUCZFWBCFZKEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 525.66, ALogP 3.56, HBA 6, HBD 3, PSA 106.25, QED 0.27
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: WCNLWPYBWVTRQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.58, ALogP 1.61, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: GSATYLREJDABHH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 529.02, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: XGGZNUZGXSDCLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 543.05, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1F)NCCCCCC(=O)NO
InChIKey: MMHPCBFDYDBBIL-SOFGYWHQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 328.77, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
InChIKey: YCLREGRRHGLOAK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reaction buffer (50 mM potassium phosphate, pH 7.5, 150 mM NaCl, 1 M potassium glutamate, 8 v/v % glycerol) containing 1.5 mM trans-2-butenoyl-CoA and 350 μM NADPH.
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 340.45, ALogP 3.47, HBA 5, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: UHAYSTCWGQPHKI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JQZJACVYMPKVDS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 543.05, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: DRQZZNDGMBNKEV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 529.02, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: AQZAJVBRYMBFPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 512.57, ALogP 1.75, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: XTTKWTJWEDQVCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 526.59, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): O=C(CCCCCCC(=O)NCCc1ccccc1)NO
InChIKey: CYDOMFOKDNLFNL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.38, ALogP 2.19, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: ICMUBHJJQVALPP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 365.82, ALogP 5.52, HBA 3, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: GLENVIZFDNPZHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 512.57, ALogP 1.75, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: BUGBHBGTCARRNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 526.59, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: PGUVAKMIEAFDEA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 562.57, ALogP 2.63, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: YEKKMADDWOJWLC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.82, ALogP 5.52, HBA 3, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: RHBLXAUMNGSRMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 576.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: UUDWOTHIXFRLKP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 562.57, ALogP 2.63, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: DXXSLNCEWQRJBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 576.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIKey: OJIYIVCMRYCWSE-UHFFFAOYSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: BGRKVIAGBNUFJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.6, ALogP 1.91, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: PZBIUBHFZVPFEU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 522.63, ALogP 2.3, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OIWHCIKNHXITSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 524.6, ALogP 1.61, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JRKZOGRRHIRUCN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.63, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey: ODKIIRGGBWEQPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 538.59, ALogP 1.34, HBA 9, HBD 2, PSA 142.62, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey: LKQSGKOYMDGWTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 552.61, ALogP 1.73, HBA 9, HBD 2, PSA 142.62, QED 0.35
Compound (SMILES): CC(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: MGZOXZPZHVOXQB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.18, ALogP 1.72, HBA 4, HBD 0, PSA 56.51, QED 0.4