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](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: 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 = 2.7 nM (pChEMBL 8.569999694824219)
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: 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 = 1.1 nM (pChEMBL 8.960000038146973)
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: 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 = 160 nM (pChEMBL 6.800000190734863)
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: 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 > 3000 nM (pChEMBL 5.5229997634887695)
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: 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 = 19000 nM (pChEMBL 4.71999979019165)
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: 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 = 2.3 nM (pChEMBL 8.640000343322754)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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: 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 = 120 nM (pChEMBL 6.920000076293945)
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: 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 = 0.5 nM (pChEMBL 9.300000190734863)
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: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
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: 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 = 3270 nM (pChEMBL 5.489999771118164)
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: 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 = 12100 nM (pChEMBL 4.920000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity against human P2Y4 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.57, ALogP 6.54, HBA 6, HBD 1, PSA 74.22, QED 0.26
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2ccco2)cn2c(C)c(C)nc12
InChIKey: NUUQKRDJXWZEIG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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): O=C(CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCNC(=O)OCc1ccccc1
InChIKey: KMMSPMPORWBMTE-QBDLAISOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 459.59, ALogP 0.74, HBA 6, HBD 5, PSA 136.79, QED 0.2
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 569.6, ALogP 7.49, HBA 6, HBD 1, PSA 77.88, QED 0.2
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 TS by primer extension assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 582.51, ALogP 5.77, HBA 16, HBD 0, PSA 194.57, QED 0.21
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: UMKOSVICWGLVQX-HOTGVXAUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
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 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 567.56, ALogP 2.81, HBA 11, HBD 5, PSA 218.74, QED 0.15
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.65, ALogP 6.23, HBA 7, HBD 1, PSA 77.46, QED 0.27
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: ZKOYCMCWNDWXSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.33, ALogP 1.26, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JQTQTEMWCRRECT-LLQWEQGGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.6, ALogP 1.04, HBA 6, HBD 2, PSA 96.43, QED 0.49
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: Mixed-type inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 30 mins by Dixon plot analysis
Measurement: Ki = 57300 nM (pChEMBL 4.239999771118164)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat adenosine A2A receptor
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
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 wild-type HIV1 Reverse transcriptase
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to norepinephrine transporter
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.46, ALogP 2.22, HBA 5, HBD 4, PSA 99.37, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)cc2n(C)c1=O
InChIKey: DLDXAAWYBLTTEM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat adenosine A2A receptor
Measurement: Ki = 2139 nM (pChEMBL 5.670000076293945)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.42, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.26
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 activity in LPS/fMLP-stimulated human whole blood cells assessed as inhibition of LTB4 product formation measured after 15 mins
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.215 nM (pChEMBL 9.670000076293945)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.782 nM (pChEMBL 9.109999656677246)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 328.77, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
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 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 = 301 nM (pChEMBL 6.519999980926514)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.393 nM (pChEMBL 9.40999984741211)
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(Cc5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: AQZAJVBRYMBFPK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 512.57, ALogP 1.75, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): O=C(CCCCCCC(=O)NCCc1ccccc1)NO
InChIKey: CYDOMFOKDNLFNL-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
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 recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.695 nM (pChEMBL 9.15999984741211)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.446 nM (pChEMBL 9.350000381469727)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.157 nM (pChEMBL 9.800000190734863)
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 5-lipoxygenase in A-23817-challenged human whole blood assessed as LTB4 formation after 10 mins by intact cell based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.303 nM (pChEMBL 9.520000457763672)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.281 nM (pChEMBL 9.550000190734863)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.775 nM (pChEMBL 9.109999656677246)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OIWHCIKNHXITSN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.944 nM (pChEMBL 9.029999732971191)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.875 nM (pChEMBL 9.0600004196167)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
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: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
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
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)c1c[nH]c2ccccc12
InChIKey: FJJRVJOTLKWVLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 292.3, ALogP 1.77, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: DLYJSXYMPVWHJA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.406 nM (pChEMBL 9.390000343322754)
Descriptors: MW 515, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.553 nM (pChEMBL 9.260000228881836)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: YOEBEGRTAQZAOC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.6, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: UOSGXUGKZYRNKU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.63, ALogP 2.04, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): O=C(Cc1ccc(F)cc1)c1ccc(O)cc1O
InChIKey: CXBCJNQNUZOTQH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 246.24, ALogP 2.66, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: XBLGRIMBLMBXMW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.63, ALogP 2.43, HBA 7, HBD 3, PSA 132.95, QED 0.33
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2[nH]1
InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 176.18, ALogP 1.57, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
InChIKey: OOEIYCDNOQOFJF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 383.88, ALogP 5.05, HBA 4, HBD 3, PSA 84.97, QED 0.55
Compound (SMILES): CCC#CCOc1cc(COc2ccccc2C(F)(F)F)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: JHRKYWUIHPQPLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CCC#CCOc1cc(COc2ccc(Cl)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: JPEYVXVKOZZIGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 537.08, ALogP 7.2, HBA 5, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): CCC#CCOc1cc(COc2ccc(Cl)cc2C)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: HWWFJGCGTRFFHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 551.1, ALogP 7.51, HBA 5, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: IUTAFCQVIUFADT-UXHICEINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: LNOMZGGJGBXFOZ-RTWAWAEBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.57, ALogP 3.52, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: JXGJTODYQBRZDL-RTIVMORXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.59, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc43)CC2)Oc2ccccc21
InChIKey: MYJOBXPUJPRQLF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4CC3)CC2)Oc2ccccc21
InChIKey: FZSIIVFTLMHKAP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 4.14, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@@H]3CC[C@@H](c4ccccc4)C3)CC1)O2
InChIKey: KMQZBSVCYFOFTL-WOJBJXKFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.6, ALogP 3.94, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: HJWMLCDGRWWLAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Activity of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3) at 50 uM
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 399.5, ALogP 5.55, HBA 4, HBD 3, PSA 84.97, QED 0.39
Compound (SMILES): CCC#CCOc1cc(COc2ccc(C(F)(F)F)cn2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: IVGXYCULZLFXDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 571.62, ALogP 6.97, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccccc21
InChIKey: SWEAYHBSAXRXDZ-MOPGFXCFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccc(-c3ccncc3)cc21
InChIKey: IQOLDUIYVMZEKG-VWNXMTODSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.81, HBA 4, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2cccnc21
InChIKey: OORIVESIQGRNJV-SJORKVTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 3.15, HBA 4, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(O)c1ncccc1O2
InChIKey: PTFJFPDNCOEVNS-DVKDBIPTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3, HBA 4, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ncccc3O2)CC1
InChIKey: NZZBOICLIUBLLK-MJGOQNOKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.51, HBA 3, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: KVNUPZLQKXFWBS-IRLDBZIGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 4.15, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cn1nccc1Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: RHJMBQWXWMOCDA-IRLDBZIGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 4.23, HBA 6, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: WHHQPBQWWSSETM-QUCCMNQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.55, ALogP 3.16, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: WCYAHHRDZBUIGB-UXHICEINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 4.11, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: QYZZTCYPDDNZDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)O2
InChIKey: TXDIMDCQMFKIQP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.48, ALogP 4.11, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC1)O2
InChIKey: RTSHWIRSEUIDML-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 468.4, ALogP 4.33, HBA 4, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: DZCNPAGZPPBTBP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 353.44, ALogP 4.14, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4C3)CC2)Oc2ccccc21
InChIKey: RSJUYPGFGAQOLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)c1
InChIKey: DMZNDLZAGFMTCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 536.6, ALogP 6.72, HBA 8, HBD 3, PSA 139.9, QED 0.16
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
InChIKey: ZKESOLNZMJUNTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1
InChIKey: FQVDDJWQBNAYCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 562.68, ALogP 7.16, HBA 7, HBD 4, PSA 125.86, QED 0.17
Compound (SMILES): CCC#CCOc1cc(CNc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: KHAMFOORFHTJFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 569.65, ALogP 7.6, HBA 5, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): CCC#CCOc1cc(COC2CCOCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: ZCKPNGWVLHEGFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 510.65, ALogP 5.67, HBA 6, HBD 1, PSA 74.22, QED 0.41
Compound (SMILES): CCC#CCOc1cc(COC2CCCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: KAECBKOTTYPVDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 494.65, ALogP 6.43, HBA 5, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): CCC#CCOc1cc(COCC2CC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: XENYHKPTFFTRLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.63, ALogP 5.9, HBA 5, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28