lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nccc(-c2ccc3ccccc3c2)n1
InChIKey: RZDBPKYQNYGDPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.26, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Nc1nccc(/C=C/c2ccccc2F)n1
InChIKey: FUKWBBBWJYHPRK-AATRIKPKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 215.23, ALogP 2.37, HBA 3, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: SIHVMKYMBONCDC-KSFYIVLOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 569.85, ALogP 7.2, HBA 3, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): CC(C)(Oc1ccc(C(F)(F)F)cn1)C(=O)NC(C)(C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: BMGOLLQBXXGRJC-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 583.88, ALogP 7.6, HBA 3, HBD 1, PSA 51.22, QED 0.3
Compound (SMILES): CC(C)(Oc1ccc(C(F)(F)F)cn1)C(=O)NCC(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: SFVUQPBKKWOUKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 569.85, ALogP 6.99, HBA 3, HBD 1, PSA 51.22, QED 0.32
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccccc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SOPUTTUZNMFVAK-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.54, ALogP 7.01, HBA 5, HBD 1, PSA 70.14, QED 0.27
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(-c4ccccc4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: BFKGTKWTGDQINW-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.54, ALogP 7.01, HBA 5, HBD 1, PSA 70.14, QED 0.27
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: DNFIELFWKQLTEZ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.53, ALogP 6.41, HBA 6, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(-c4ccncc4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: CVPAFJFHWHMNPA-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.53, ALogP 6.41, HBA 6, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): Cc1nc2cc(-c3ccco3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: TWKSRTMSUZOWTE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.24, ALogP 4.73, HBA 5, HBD 1, PSA 69.35, QED 0.56
Compound (SMILES): Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: XRGILQWNFWIJNH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)cc1
InChIKey: WMNDYRLAAULBQD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)cc1
InChIKey: DYBVKNZWDVWANN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): Cc1cccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)c1
InChIKey: MQOMREFRIDXRLZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): CCCCCCCc1nc(-c2ccc([C@H](C)NC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: MUKDWFFIJXAKGE-QSFXBCCZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 400.52, ALogP 3.15, HBA 6, HBD 3, PSA 100.28, QED 0.53
Compound (SMILES): CCCCCCCc1nc(-c2ccc([C@H](CC)NC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: QZAXWNPSLCOWTJ-ZJOUEHCJSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.55, ALogP 3.54, HBA 6, HBD 3, PSA 100.28, QED 0.49
Compound (SMILES): CCCCCCCc1nc(-c2ccc([C@@H](NC(=O)[C@H]3NCC[C@@H]3O)C(C)C)cc2)no1
InChIKey: OKSRFIDAIPWGJE-BVSLBCMMSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.58, ALogP 3.79, HBA 6, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1
InChIKey: GDJANRNMFHNVOW-DCPHZVHLSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 2.76, HBA 6, HBD 3, PSA 100.28, QED 0.66
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2cccc(Cl)c2F)c1
InChIKey: QDFPSPIHFOODSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.67, ALogP 3.74, HBA 2, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIKey: QFJAWFBFNWEZCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 292.67, ALogP 3.74, HBA 2, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Cl)c2)c1
InChIKey: CCKMNZHOFWDNHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 292.67, ALogP 3.74, HBA 2, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2cc(Cl)ccc2F)c1
InChIKey: BNVUBTLSNWLHIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 292.67, ALogP 3.74, HBA 2, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNC3)cc1
InChIKey: DYXWODXGLWRHBW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.46, ALogP 2.35, HBA 5, HBD 4, PSA 116.76, QED 0.5
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2cccs2)S1(=O)=O
InChIKey: HXLCTJVFRQYWNI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 325.46, ALogP 2.83, HBA 5, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): CC(C)CC1n2cncc2CN(C2(c3ccc(Cl)cc3)CC2)S1(=O)=O
InChIKey: RRWFXLNFEFJMRB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.91, ALogP 3.92, HBA 4, HBD 0, PSA 55.2, QED 0.81
Compound (SMILES): CC(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: ARJPLPHVQBNIKZ-CWQZNGJJSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 367.9, ALogP 3.99, HBA 4, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): CC(C)CC1n2cncc2CN([C@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: ARJPLPHVQBNIKZ-FWJOYPJLSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.9, ALogP 3.99, HBA 4, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC(C)(C)O)S1(=O)=O
InChIKey: FPYFDKXCMNWPRU-HKALDPMFSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 383.9, ALogP 3.1, HBA 5, HBD 1, PSA 75.43, QED 0.88
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2(C)COC2)S1(=O)=O
InChIKey: GVZKXJCNQYYFST-CWQZNGJJSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 395.91, ALogP 3.37, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CC(C)(CC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1)C(=O)O
InChIKey: LQBSCVYBVBGTPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 491.59, ALogP 4.93, HBA 5, HBD 4, PSA 125.35, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)C3C[C@H]3C(=O)O)c2)n1
InChIKey: BIIVSPRYJBILCM-GFOWMXPYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.55, ALogP 4.15, HBA 5, HBD 4, PSA 125.35, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)C3CCCC[C@H]3C(=O)O)c2)n1
InChIKey: FTSPVTCXOYPPAY-OZAIVSQSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.63, ALogP 5.32, HBA 5, HBD 4, PSA 125.35, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)C3CC=CC[C@H]3C(=O)O)c2)n1
InChIKey: XURONLXFEDEDTQ-OZAIVSQSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 515.61, ALogP 5.1, HBA 5, HBD 4, PSA 125.35, QED 0.33
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3ccc(C(=O)O)cc3)cc2c1
InChIKey: OTADIZPBPSZBHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.3, ALogP 2.75, HBA 5, HBD 2, PSA 105.84, QED 0.71
Compound (SMILES): O=C(c1cn2c3c(cccc13)OC[C@H]2C1CCCCC1)N1CCNCC1
InChIKey: QWFHZLVKTPWZBG-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.47, ALogP 3.2, HBA 4, HBD 1, PSA 46.5, QED 0.9
Compound (SMILES): CCN1[C@H](C)CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)C[C@@H]1C
InChIKey: HNYZKOASTAMYNF-SVMVAKDDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.57, ALogP 4.71, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): C[C@@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)C[C@H](C)N1C
InChIKey: DUUIKOXVOUKEBZ-FVJLSDCUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 395.55, ALogP 4.32, HBA 4, HBD 0, PSA 37.71, QED 0.76
Compound (SMILES): C[C@@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)C[C@H](C)N1
InChIKey: ZTLQGTKQJAZKOK-YRNRMSPPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.52, ALogP 3.98, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): CCN1[C@H](C)CN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)C[C@@H]1C
InChIKey: FSNJWYVUDGWBOO-KDURUIRLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.59, ALogP 4.78, HBA 4, HBD 0, PSA 37.71, QED 0.71
Compound (SMILES): C1CN2CCC1CC2
InChIKey: SBYHFKPVCBCYGV-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 40086.67 nM (pChEMBL 4.400000095367432)
Descriptors: MW 111.19, ALogP 1.1, HBA 1, HBD 0, PSA 3.24, QED 0.45
Compound (SMILES): C[N+]12CCC(O)(CC1)CC2.[Cl-]
InChIKey: GGBVYJVKIMAUGR-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 72110.75 nM (pChEMBL 4.139999866485596)
Descriptors: MW 142.22, ALogP 0.36, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): C[N+](C)(C)C.[Cl-]
InChIKey: OKIZCWYLBDKLSU-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 30060.76 nM (pChEMBL 4.519999980926514)
Descriptors: MW 74.15, ALogP 0.32, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): CC[N+](CC)(CC)CCC#Cc1cc(OC)c(OC)c(OC)c1.[Cl-]
InChIKey: DEHYTRLCBIWRIJ-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 701.46 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.45, ALogP 3.33, HBA 3, HBD 0, PSA 27.69, QED 0.54
Compound (SMILES): CCCCC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCCC1.[Cl-]
InChIKey: OKJDBFSGAHFSLC-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 20.04 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.55, ALogP 4.64, HBA 3, HBD 0, PSA 27.69, QED 0.36
Compound (SMILES): Nc1nccc(/C=C/c2cccc(F)c2)n1
InChIKey: OTMHIGVBPHYWRD-SNAWJCMRSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 215.23, ALogP 2.37, HBA 3, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): Nc1nccc(/C=C/c2ccc(F)cc2)n1
InChIKey: QGAOUYWNAJXHKS-ZZXKWVIFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 215.23, ALogP 2.37, HBA 3, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): N#Cc1ccccc1/C=C/c1ccnc(N)n1
InChIKey: VDZDQVMLKIOOSG-AATRIKPKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 222.25, ALogP 2.1, HBA 4, HBD 1, PSA 75.59, QED 0.84
Compound (SMILES): N#Cc1cccc(/C=C/c2ccnc(N)n2)c1
InChIKey: AOAOBNWIOKLMKL-SNAWJCMRSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 222.25, ALogP 2.1, HBA 4, HBD 1, PSA 75.59, QED 0.84
Compound (SMILES): N#Cc1ccc(/C=C/c2ccnc(N)n2)cc1
InChIKey: XGTKQLMKNUYJJN-AATRIKPKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 222.25, ALogP 2.1, HBA 4, HBD 1, PSA 75.59, QED 0.84
Compound (SMILES): Cc1ccccc1/C=C/c1ccnc(N)n1
InChIKey: SRURFJYQBQJYRA-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.27, ALogP 2.54, HBA 3, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): Cc1cccc(/C=C/c2ccnc(N)n2)c1
InChIKey: OEQLETQEBKEHAP-AATRIKPKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.27, ALogP 2.54, HBA 3, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): Cc1ccc(/C=C/c2ccnc(N)n2)cc1
InChIKey: UMAUILYMGJQSCQ-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.27, ALogP 2.54, HBA 3, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: NQPKUUOTPVNBGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 583.88, ALogP 7.38, HBA 3, HBD 1, PSA 51.22, QED 0.3
Compound (SMILES): CC(C)(Oc1ccc(C(F)(F)F)cn1)C(=O)N1CC(Cc2ccc(Cl)cc2)(c2ccccc2)C1
InChIKey: ZUJSEDWCKSCQLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.94, ALogP 5.93, HBA 3, HBD 0, PSA 42.43, QED 0.43
Compound (SMILES): CC(C)(Oc1ccc(C(F)(F)F)cn1)C(=O)N1CCC(Cc2ccc(Cl)cc2)(c2ccccc2)C1
InChIKey: AHIGFBNAPKVCDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 502.96, ALogP 6.32, HBA 3, HBD 0, PSA 42.43, QED 0.4
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: RTDGHNXXZKSIDE-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate by fluorescence plate reader
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.97, ALogP 6.04, HBA 6, HBD 1, PSA 83.03, QED 0.32
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(-c4ccncc4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: IBAYIPZJRQHHLX-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.97, ALogP 6.04, HBA 6, HBD 1, PSA 83.03, QED 0.32
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cccnc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OQIVVQXVRCAEIO-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.53, ALogP 6.41, HBA 6, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(-c4cccnc4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: YIJGUCDNKKHCPF-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.53, ALogP 6.41, HBA 6, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): OB(O)c1ccc(Cl)cc1
InChIKey: CAYQIZIAYYNFCS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 156.38
Compound (SMILES): Cc1nc2cc(-c3cccc(Cl)c3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DNKWCDIQIAAHIN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: KJBQLZMMOXLQEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 322.2, ALogP 3.17, HBA 5, HBD 1, PSA 69.1, QED 0.79
Compound (SMILES): Cc1nc2nc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: LTTHKONSKZOOKY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 384.27, ALogP 4.53, HBA 5, HBD 1, PSA 69.1, QED 0.56
Compound (SMILES): COC(=O)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: OAUKJLMQNWFXRT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 366.21, ALogP 2.65, HBA 7, HBD 1, PSA 95.4, QED 0.72
Compound (SMILES): Cc1nc2nc(C(=O)Nc3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: CGSRJSMKGGALNH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 427.3, ALogP 4.12, HBA 6, HBD 2, PSA 98.2, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1
InChIKey: GWRUOXQHIKZCTE-ZRCAFCQKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.53, ALogP 3.15, HBA 6, HBD 3, PSA 100.28, QED 0.65
Compound (SMILES): CC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1
InChIKey: OLDDAHJZTORONS-ONTIZHBOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.56, ALogP 3.54, HBA 6, HBD 3, PSA 100.28, QED 0.6
Compound (SMILES): CC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1
InChIKey: KMVRIVWRODTBDG-ZJOUEHCJSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 412.53, ALogP 3.15, HBA 6, HBD 3, PSA 100.28, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNC3)cc1
InChIKey: PFXLKKGAWOLVNE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 439.51, ALogP 3.13, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNC3)cc1OC
InChIKey: VJJIIVKKJPANJF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.48, ALogP 2.36, HBA 6, HBD 4, PSA 125.99, QED 0.45
Compound (SMILES): O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccc2c(c1)OCO2
InChIKey: TYTHBXMTSPUPRQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 425.44, ALogP 2.07, HBA 6, HBD 4, PSA 125.99, QED 0.51
Compound (SMILES): COC(C)(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: GHGFTZSRECGLSO-CWQZNGJJSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 397.93, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): CC(C)OCC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: NHRLPAVZBKIQPV-CWQZNGJJSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 383.9, ALogP 3.37, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2CC2)S1(=O)=O
InChIKey: GIBBMQIFJKTBNZ-WHUIICBVSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 365.89, ALogP 3.74, HBA 4, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@@H](O)c2ccccc2)S1(=O)=O
InChIKey: SUODWKMMJQIJQB-XDJLXXALSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 431.95, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O
InChIKey: SUODWKMMJQIJQB-XABNSEFBSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 431.95, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(CNC(=O)CCC(=O)O)c2)n1
InChIKey: SIXWQDNPVOTEOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.6, ALogP 5.45, HBA 5, HBD 4, PSA 125.35, QED 0.25
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@H]2C(C)(C)C#N
InChIKey: PNWAPPMSOGHJLK-VYKTZEHYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 570.12, ALogP 6.88, HBA 4, HBD 0, PSA 56.57, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: KAYGSPNQAOWJST-JPYHZWLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 479.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 614.13, ALogP 7.02, HBA 5, HBD 0, PSA 82.87, QED 0.37
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: RCFUEUCKJWLBKQ-BKSPAHHJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.02, ALogP 5.37, HBA 4, HBD 1, PSA 65.36, QED 0.6
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)CO)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: RIESXOQQPSBSSY-JPYHZWLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 586.12, ALogP 5.85, HBA 5, HBD 1, PSA 76.8, QED 0.48
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cn(CC3CCCCC3)c12
InChIKey: DMYGECJTVMCGEP-HDICACEKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.56, ALogP 4.39, HBA 4, HBD 0, PSA 37.71, QED 0.77
Compound (SMILES): COc1cccc2c(C(=O)N3CCN(C)[C@@H](C)C3)cn(CC3CCCCC3)c12
InChIKey: ONXJNAIZJKLJGA-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.54, ALogP 4.01, HBA 4, HBD 0, PSA 37.71, QED 0.8
Compound (SMILES): C[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CCN1C
InChIKey: GQNZJQBYGQAYKX-JXFKEZNVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.52, ALogP 3.93, HBA 4, HBD 0, PSA 37.71, QED 0.79
Compound (SMILES): C[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CCN1
InChIKey: SSHVKILHGYEXEJ-KXBFYZLASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.49, ALogP 3.59, HBA 4, HBD 1, PSA 46.5, QED 0.88
Compound (SMILES): C[C@@H]1CN(C)C[C@H](C)N1C(=O)c1cn2c3c(cccc13)OC[C@H]2C1CCCCC1
InChIKey: BHDCYDBSKKIYSQ-FVJLSDCUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.55, ALogP 4.32, HBA 4, HBD 0, PSA 37.71, QED 0.76
Compound (SMILES): OCC[N+]12CCC(CC1)CC2.[Cl-]
InChIKey: HAFVNOXFMKMPMD-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 640.03 nM (pChEMBL 6.190000057220459)
Descriptors: MW 156.25, ALogP 0.61, HBA 1, HBD 1, PSA 20.23, QED 0.58
Compound (SMILES): C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.[Br-].[Br-]
InChIKey: OPYKHUMNFAMIBL-NILKIKDOSA-L
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JMD7
Assay: Binding affinity to rat choline transporter 1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): Cc1c(Br)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: AAPTVJGJZCKWPI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.25, ALogP 5.01, HBA 3, HBD 0, PSA 47.28, QED 0.61
Compound (SMILES): Nc1nccc(/C=C/c2cccs2)n1
InChIKey: YQUVKLUHYCSEBE-ONEGZZNKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 203.27, ALogP 2.29, HBA 4, HBD 1, PSA 51.8, QED 0.81
Compound (SMILES): Nc1nccc(/C=C/c2ccco2)n1
InChIKey: MPNIETIKINOPSG-ONEGZZNKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 187.2, ALogP 1.82, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): Nc1nccc(/C=C/c2ccccn2)n1
InChIKey: YMGNNTVWSYKAPY-SNAWJCMRSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 198.23, ALogP 1.62, HBA 4, HBD 1, PSA 64.69, QED 0.8
Compound (SMILES): Nc1nccc(/C=C/c2cccnc2)n1
InChIKey: RNIPAWUERMKGSL-ONEGZZNKSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 198.23, ALogP 1.62, HBA 4, HBD 1, PSA 64.69, QED 0.8
Compound (SMILES): Nc1nccc(/C=C/c2ccncc2)n1
InChIKey: OTOIXBNUSIIMPD-OWOJBTEDSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP 1.62, HBA 4, HBD 1, PSA 64.69, QED 0.8
Compound (SMILES): CCOC(=O)C(=O)Nc1nccc(/C=C/c2ccccc2)n1
InChIKey: AMBQPEZXLSICEE-CMDGGOBGSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.31, ALogP 2.15, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(C(F)(F)F)cn1)C(=O)N1CCCC(Cc2ccc(Cl)cc2)(c2ccccc2)C1
InChIKey: YDAOOKHAUNUOLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 516.99, ALogP 6.71, HBA 3, HBD 0, PSA 42.43, QED 0.37
Compound (SMILES): OCCc1ccc(Nc2ccnc3ccc(-c4ccccc4)cc23)cc1
InChIKey: JARWZNQSRILQLG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 340.43, ALogP 5.18, HBA 3, HBD 2, PSA 45.15, QED 0.53
Compound (SMILES): CCc1ccc(Nc2ccnc3ccc(-c4ccccc4)cc23)cc1
InChIKey: GYNPHGRXVZWBTC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 324.43, ALogP 6.21, HBA 2, HBD 1, PSA 24.92, QED 0.48
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: NPNGKGSEIGDQQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.57, ALogP 4.67, HBA 5, HBD 1, PSA 67.87, QED 0.41
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccccn4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: GDMBPOYBSJXINX-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.53, ALogP 6.41, HBA 6, HBD 1, PSA 83.03, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cccs4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZRGJZUSQJGUWJC-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.57, ALogP 7.07, HBA 6, HBD 1, PSA 70.14, QED 0.26
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccc[nH]4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: HWIAWKKIXLIVDB-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.51, ALogP 6.34, HBA 5, HBD 2, PSA 85.93, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cn[nH]c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OXHLQUMTZGXDNQ-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.5, ALogP 5.73, HBA 6, HBD 2, PSA 98.82, QED 0.31
Compound (SMILES): CCN(CC)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: ZWXDESIYMXGYSJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 379.3, ALogP 3.71, HBA 6, HBD 1, PSA 72.34, QED 0.73
Compound (SMILES): CCN(C)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: LSBBDZONKRZXGY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.27, ALogP 3.32, HBA 6, HBD 1, PSA 72.34, QED 0.77
Compound (SMILES): COCCN(C)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: KRWYTIWWBMYZRH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.29, ALogP 2.95, HBA 7, HBD 1, PSA 81.57, QED 0.69
Compound (SMILES): Cc1nc2nc(N3CCCC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: ZDFLBTOOJQTNSU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.28, ALogP 3.47, HBA 6, HBD 1, PSA 72.34, QED 0.76
Compound (SMILES): Cc1nc2nc(N3CCOCC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DWJDAXMTVQEVLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 393.28, ALogP 2.7, HBA 7, HBD 1, PSA 81.57, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2ccc(OCCN3CCCC3=O)c(C(F)(F)F)c2)n1
InChIKey: NOZNPOPJGHCTIE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.64, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): CCOc1ccc(-c2cccc(C#N)n2)cc1C(F)(F)F
InChIKey: JZVLBECHGUMCQS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.26, ALogP 4.04, HBA 3, HBD 0, PSA 45.91, QED 0.86
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2
InChIKey: OUDHDGDXILKOAG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 30.01 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.36, ALogP 0.64, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccccc1
InChIKey: OFGYCSODIIHFRZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 13.01 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.46, ALogP 2.38, HBA 4, HBD 4, PSA 107.53, QED 0.55
Compound (SMILES): N#Cc1ccc(C2C(=O)N(Cc3ccccc3)Cc3cncn32)cc1
InChIKey: PKHXGYUUXXTTBL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.38, ALogP 2.89, HBA 4, HBD 0, PSA 61.92, QED 0.74
Compound (SMILES): Cl.NCCCON
InChIKey: KJXCRFUWQRHVMV-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibition of rat liver ornithine decarboxylase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 90.13, ALogP -0.77, HBA 3, HBD 2, PSA 61.27, QED 0.35
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: PNWAPPMSOGHJLK-JPYHZWLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 570.12, ALogP 6.88, HBA 4, HBD 0, PSA 56.57, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: BCFFSQJVHOEAAU-MWSYKCOMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.13, ALogP 6.26, HBA 5, HBD 0, PSA 65.8, QED 0.42
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(CC4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: JXKLEENGOVSQKK-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 612.16, ALogP 6.51, HBA 5, HBD 0, PSA 65.8, QED 0.39
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: KIUXAFWJYVVELR-JPYHZWLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 556.1, ALogP 6.49, HBA 4, HBD 0, PSA 56.57, QED 0.43
Compound (SMILES): CCC(CC)N1C[C@@H](C(=O)N2CCC3(CC2)O[C@H](C(C)(C)C#N)c2cc(C)c(Cl)cc23)[C@H](c2ccc(F)cc2F)C1
InChIKey: ZXZJSVKKBYHDOA-MWSYKCOMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 584.15, ALogP 7.27, HBA 4, HBD 0, PSA 56.57, QED 0.36
Compound (SMILES): COCC(C)N1C[C@@H](C(=O)N2CCC3(CC2)O[C@H](C(C)(C)C#N)c2cc(C)c(Cl)cc23)[C@H](c2ccc(F)cc2F)C1
InChIKey: DSVBYGCIHQONRH-SPQMHFOWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 586.12, ALogP 6.12, HBA 5, HBD 0, PSA 65.8, QED 0.41