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]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZHWWUNQUSCAJKE-CQPWUTEUSA-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 > 4800 nM (pChEMBL 5.318999767303467)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
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: 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 = 2500 nM (pChEMBL 5.599999904632568)
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: 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 = 39 nM (pChEMBL 7.409999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
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: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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 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 = 85 nM (pChEMBL 7.070000171661377)
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)N1C[C@@H](NC(=N)N)C[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: ZRHXLSSEARQJOU-RWMGUQEESA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1591.8
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: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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)N1C[C@H](NC(=N)N)C[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: ZRHXLSSEARQJOU-JDALMQQOSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1591.8
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1593.82
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2cccc(Cl)c2F)C1
InChIKey: MQGYNBTVJAUBDI-TVZXLZGTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 512.11, ALogP 5.55, HBA 4, HBD 2, PSA 62.83, QED 0.36
Compound (SMILES): CCOCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: SXTSVHBFOWFOMM-PVHODMMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 473.7, ALogP 5.15, HBA 4, HBD 2, PSA 62.83, QED 0.39
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: 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 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 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 = 293 nM (pChEMBL 6.53000020980835)
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 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 = 117 nM (pChEMBL 6.929999828338623)
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: 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 633.02, ALogP 2.87, HBA 13, HBD 5, PSA 240.86, QED 0.13
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: QBLLYXXXOJUNCV-UHFFFAOYSA-L
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Competitive antagonist activity at human P2Y12 receptor expressed in CHO cells assessed as forskolin/ 2-methylthio-ADP-induced cAMP production preincubated for 10 mins followed 2-methylthio-ADP addition measured after 3.5 hrs by luciferase reporter gene assay
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 565.59, ALogP 4.02, HBA 9, HBD 5, PSA 192.96, QED 0.15
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: RTIFKWDAJXJIGW-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 484.53, ALogP 4.63, HBA 6, HBD 3, PSA 126.56, QED 0.25
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2Cl)c2c1CCCC2
InChIKey: VBPHFCWYMBATTC-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 = 18 nM (pChEMBL 7.75)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 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 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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 614.55, ALogP 5.74, HBA 7, HBD 2, PSA 108.83, QED 0.19
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: MVCDTECIYPRJTL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 511.43, ALogP 3.71, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: CXZHJWRHSTZNHB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 1743 nM (pChEMBL 5.760000228881836)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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]c2ccccc12
InChIKey: FKIFCJXVYFACJA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.38, ALogP 3.16, HBA 3, HBD 2, PSA 71.19, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VDHLHILIXOHGNF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.37, ALogP 3.07, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): COc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WFTVVCJATDOUOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 493.83, ALogP 5.37, HBA 5, HBD 4, PSA 121.13, QED 0.3
Compound (SMILES): CN(C)c1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VWEGIUYDSNCFBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 506.87, ALogP 5.43, HBA 5, HBD 4, PSA 115.14, QED 0.29
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c1C
InChIKey: LSMOVPYBAZREFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 491.86, ALogP 5.98, HBA 4, HBD 4, PSA 111.9, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1C(F)(F)F
InChIKey: OBPHIYAAHBVYHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 531.8, ALogP 6.38, HBA 4, HBD 4, PSA 111.9, QED 0.23
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.55, ALogP 0.45, HBA 6, HBD 3, PSA 105.22, QED 0.45
Compound (SMILES): CCOCCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: GMVLYJRDYOHGSO-STXQHDJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 491.69, ALogP 5.29, HBA 4, HBD 2, PSA 62.83, QED 0.37
Compound (SMILES): CCOCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: ZZXGXSQNHCGLNP-FULLSBAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 473.7, ALogP 4.8, HBA 4, HBD 3, PSA 87.82, QED 0.38
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: JTJSJFTVHFTSNP-CMTIAEDTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 459.68, ALogP 4.41, HBA 4, HBD 3, PSA 87.82, QED 0.43
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Sc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: IFYGTDONFUMVIH-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 502.57, ALogP 5.19, HBA 7, HBD 3, PSA 126.56, QED 0.22
Compound (SMILES): Cc1cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c(c1N)C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NFBUBQGVQFORLJ-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 499.55, ALogP 5.09, HBA 7, HBD 4, PSA 138.59, QED 0.19
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 358.45, ALogP 4.02, HBA 5, HBD 1, PSA 51.33, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1-c1ccccc1
InChIKey: IRYSPSFKXFRNIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 539.9, ALogP 7.03, HBA 4, HBD 4, PSA 111.9, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NVJVWUDGYDGZIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 481.79, ALogP 5.5, HBA 4, HBD 4, PSA 111.9, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1Cl
InChIKey: HWOCQPODGWBHEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 498.25, ALogP 6.01, HBA 4, HBD 4, PSA 111.9, QED 0.28
Compound (SMILES): Cc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MYKUPVZTRLNARU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 477.83, ALogP 5.67, HBA 4, HBD 4, PSA 111.9, QED 0.3
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 treated after telomerase elongation by telomeric repeat amplification protocol assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 1545 nM (pChEMBL 5.809999942779541)
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 357.45, ALogP 2.04, HBA 4, HBD 2, PSA 72.88, QED 0.64
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCO)c2cccc(Cl)c2)C1
InChIKey: OERHFNCWEQCJEZ-NRRYGQPISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 494.12, ALogP 4.67, HBA 4, HBD 4, PSA 84.83, QED 0.34
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2)C1
InChIKey: XNKVHKJOPPUUAZ-FULLSBAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 473.7, ALogP 4.67, HBA 4, HBD 3, PSA 73.83, QED 0.39
Compound (SMILES): CCOCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: YADHFRAMIXASPF-IUAQSZDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 487.73, ALogP 5.06, HBA 4, HBD 3, PSA 73.83, QED 0.34
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Cl)C1
InChIKey: HCRMKCAILQTGAX-NYULUDCUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.15, ALogP 5.32, HBA 4, HBD 3, PSA 73.83, QED 0.33
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: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
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: 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 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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 591.65, ALogP 6.23, HBA 7, HBD 1, PSA 77.46, QED 0.27
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3c[nH]nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IKMGVUYZBWHRNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.26, ALogP 5.03, HBA 6, HBD 3, PSA 102.31, QED 0.41
Compound (SMILES): Cc1ccccc1CNc1cc(-n2cncn2)cn2c(C)c(C)nc12
InChIKey: SXRFIFLANPJWQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 374.44, ALogP 3.72, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIKey: YGBSGZPIDCXNEH-QFIPXVFZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of EGFP-fused human SPHK1 expressed in CHO cells using D-erythro-sphingosine as substrate by Michaelis-Menten plot
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.65, ALogP 6.63, HBA 4, HBD 0, PSA 55.84, QED 0.2
Compound (SMILES): CS(=O)(=O)c1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CNGHLWXQLDWOAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 541.9, ALogP 4.76, HBA 6, HBD 4, PSA 146.04, QED 0.29
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FPWVNPNFDVYIEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.45, ALogP 5.43, HBA 5, HBD 4, PSA 111.9, QED 0.29
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIKey: FDDWGCNOHJMCBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 493.44, ALogP 5.57, HBA 5, HBD 4, PSA 111.9, QED 0.21
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1Oc1ccnc2[nH]c(=O)[nH]c12
InChIKey: PQUDYQANVCTVJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 459.38, ALogP 4.71, HBA 5, HBD 4, PSA 121.13, QED 0.34
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: ZKOYCMCWNDWXSA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.33, ALogP 1.26, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIKey: QGTSDTDAIMYNJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 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)N4CCS(=O)(=O)CC4)cc3c2)CC1
InChIKey: WBHAOCOEICCUDM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.56, ALogP 1.12, HBA 6, HBD 2, PSA 102.42, QED 0.51
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2F)C1
InChIKey: GHLIAQVVKMLYBD-NYULUDCUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491.69, ALogP 4.81, HBA 4, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C)c2)C1
InChIKey: KLQZJOZYDBPUFR-IUAQSZDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.73, ALogP 4.98, HBA 4, HBD 3, PSA 73.83, QED 0.36
Compound (SMILES): CCc1cccc([C@](O)(CCCCOC)[C@@H]2CCCN(C(=O)N[C@H](CNC)CC3CCCCC3)C2)c1
InChIKey: LEUXAAFAIWSYAA-OYKXOOMRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 501.76, ALogP 5.23, HBA 4, HBD 3, PSA 73.83, QED 0.32
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(OC)c2)C1
InChIKey: NDXHJDVLMQJJQL-UWPQIUOOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma by competitive radioimmunoassay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 503.73, ALogP 4.68, HBA 5, HBD 3, PSA 83.06, QED 0.34
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O
InChIKey: AEQMIFRODRFTJF-SLFFLAALSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 402.36, ALogP 0, HBA 9, HBD 5, PSA 153.75, QED 0.41
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: 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 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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity 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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 586.63, ALogP 6.54, HBA 6, HBD 2, PSA 85.22, QED 0.25