lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1C(=O)CCC1=O
InChIKey: BRSOPSHDSYSPIO-PBDKAQRYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.63, ALogP 2.85, HBA 7, HBD 1, PSA 116.69, QED 0.39
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccn1
InChIKey: FIVLYOIAUYHSKL-FMGHJNRGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 509.65, ALogP 4.34, HBA 6, HBD 1, PSA 92.2, QED 0.43
Compound (SMILES): CCCN1Cc2ccccc2[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: PSNSPLFQISPDFU-WOJBJXKFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 by using [3H]SCH-23390 as radioligand
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 293.41, ALogP 4.06, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(C/C=C(\C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: DFTIXNMTJMAJDC-PROMVCCYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 692.76, ALogP 3.11, HBA 11, HBD 5, PSA 223.42, QED 0.12
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: KDZKXRKBUQDZEV-NTVXJHGOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 652.73, ALogP 2.62, HBA 10, HBD 6, PSA 217.35, QED 0.13
Compound (SMILES): CC(C)(C)c1cccc(OCCCc2c[nH]cn2)c1
InChIKey: NCHALJTYDYOAAD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against histamine H3 receptor using [3H]histamine as radioligand from rat cerebral cortex synaptosomes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 258.37, ALogP 3.72, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): FC(F)(F)c1cccc(SCCCc2c[nH]cn2)c1
InChIKey: RIOWRQFWDWCSKJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro inhibitory activity against histamine H3 receptor using [3H]histamine as radioligand from rat cerebral cortex synaptosomes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 286.32, ALogP 4.15, HBA 2, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): C#CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GFGIGWKDEBZVMT-XTORZRHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 324.46, ALogP 4.34, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C#CC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2CCC(=O)C=C21
InChIKey: ZDNIEANTSDNRKV-OYIOTATGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 310.44, ALogP 3.95, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): COCCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: HWZQKZNOVQPFRJ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 534.52, ALogP 5.69, HBA 7, HBD 1, PSA 119.17, QED 0.2
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: GSWMBMLSANAKLE-BAYAHZKWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 988.16, ALogP -1.29, HBA 12, HBD 12, PSA 357.55, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)O)C(C)C)C(C)C
InChIKey: DZFNZWQGZFYCMN-JTXXMHATSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1334.67
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: GAFOXACHWRJHSW-NGDPIIIVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1284.61
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey: ONQFGCOKSYLREQ-QSEAXJEQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 502.7, ALogP 5.53, HBA 5, HBD 1, PSA 79.31, QED 0.36
Compound (SMILES): CC1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: DZMPZPAKKJGDTA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.57, ALogP 6.87, HBA 6, HBD 2, PSA 112.74, QED 0.17
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2/C(=C/C(=O)O)CCC[C@@]21C
InChIKey: FVZJAPUDDDBSCR-MYLZYLCNSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required to inhibit human Cell division cycle 25A activity
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 306.49, ALogP 5.68, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)C/C=C/CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: LMJBKCLEHMNEQJ-ZFCSCTFJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 629.69, ALogP 5.53, HBA 5, HBD 3, PSA 132.88, QED 0.12
Compound (SMILES): O=P([O-])([O-])OC(F)(F)c1ccc2ccccc2c1.[Na+].[Na+]
InChIKey: URWQMSMHCMLTBZ-UHFFFAOYSA-L
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate as substrate at Km concentration (20 uM)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 274.16, ALogP 3, HBA 2, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3cc[nH]c3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: NRUJAWOQJOGRKM-SDUSCBPUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 449.55, ALogP 3.89, HBA 4, HBD 2, PSA 85.87, QED 0.55
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)CCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: LBWOFPWPPZDWOB-ARMFNRFLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.58, ALogP 3.89, HBA 4, HBD 1, PSA 70.08, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: GBAPWUJOZAJNDZ-IRPSRAIASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 646.68, ALogP 4.05, HBA 6, HBD 4, PSA 161.98, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)NCc1ccccc1
InChIKey: AMLWSGUFQAEWAD-KYJUHHDHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 632.7, ALogP 4.3, HBA 5, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: SGNIGQPRTHODHG-DIHQDUKCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested in vitro for inhibitory activity against human renin
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 768.01, ALogP 4.55, HBA 10, HBD 6, PSA 214.73, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: OWXQDSNBNKFMJU-QTCSXKEMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 783.03, ALogP 3.71, HBA 10, HBD 7, PSA 226.76, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCN(C(=O)c6cc7cc(NC(=N)N)ccc7o6)CC5)cc4)CC3)cc2c1
InChIKey: RNOSLBKUOATLNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 764.8, ALogP 2.52, HBA 10, HBD 6, PSA 249.78, QED 0.09
Compound (SMILES): COc1ccc(O)cc1CCN
InChIKey: TUYQTLFSASJJSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(C[C@@H](O)C3=CC(=O)OC3O)CCC[C@@]21C
InChIKey: JSDANYFQRXTLHP-IEPMBUMGSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required to inhibit human Cell division cycle 25A activity
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 406.61, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): COc1cc(-c2ccccc2)ccc1CCN
InChIKey: GXIPZIWKSUZDAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@](C)(C[C@H](O)C3=CC(=O)OC3O)CCC[C@@]21C
InChIKey: JSDANYFQRXTLHP-DPUJRHHGSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required to inhibit human Cell division cycle 25A activity
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.61, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: OJELFRWBMVFUDD-KXBFYZLASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 401.94, ALogP 4.03, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): COc1ccc(Cc2ccccc2)cc1CCN
InChIKey: PQCQUVSQYBNAQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 241.33, ALogP 2.79, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COc1ccc(OCCc2ccccc2)cc1CCN
InChIKey: XZYBODNZTGTBIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 271.36, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccnc3)nc21
InChIKey: XHGSDPKRXJOFGF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 412.28, ALogP 4.31, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3ccccn3)nc21
InChIKey: UVQZXQCNEXGALO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 412.28, ALogP 4.31, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): CN(C)CCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: KSCDJRWPBJOREH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.41, ALogP 5.38, HBA 7, HBD 1, PSA 72.28, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: HQWUNRFDHMRGJE-DHWQJOKWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 769, ALogP 3.32, HBA 10, HBD 7, PSA 226.76, QED 0.1
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: DEQRLFQPZJLTBQ-LMERMFHRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 640.76, ALogP 4.58, HBA 5, HBD 4, PSA 144.91, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)NCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: BXMNIXOHCAIUBA-BHYZAODMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 634.76, ALogP 5.96, HBA 4, HBD 5, PSA 136.63, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1
InChIKey: BZHYFMBTEMWGNH-MVSFAKPFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 620.73, ALogP 6.28, HBA 4, HBD 5, PSA 136.63, QED 0.09
Compound (SMILES): CCNC(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: PWMJELWPVMQEPL-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 572.69, ALogP 4.77, HBA 4, HBD 5, PSA 136.63, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1c(C)cccc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OLHDSEHCXLLTLE-VJGNERBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined towards Opioid receptor mu 1 in rat brain synaptosomes using [3H]DAMGO as radioligand.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 611.74, ALogP 1.07, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Cc1cccc(C)c1C[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CFAAVEWLIQGTCN-GVAUOCQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined towards Opioid receptor mu 1 in rat brain synaptosomes using [3H]DAMGO as radioligand.
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 583.69, ALogP 0.45, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JVCXXLBLDDZMDG-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined towards Opioid receptor delta 1 in rat brain synaptosomes using [3H]deltorphin II as radioligand.
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 583.69, ALogP 0.45, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OLHDSEHCXLLTLE-QKDODKLFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined towards Opioid receptor mu 1 in rat brain synaptosomes using [3H]DAMGO as radioligand.
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 611.74, ALogP 1.07, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CCOC(=O)CCCc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: NXHGGDQABDGSFK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 511.41, ALogP 5.93, HBA 7, HBD 1, PSA 86.11, QED 0.3
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: DCJWAUUNGWWIFD-LIRRHRJNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc(OCCc2ccccc2)ccc1CCN
InChIKey: FGCUUVXZCGWSBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 271.36, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(OCCc2ccc(Br)cc2)cc1CCN
InChIKey: SBJQOCFOTJYSGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 350.26, ALogP 3.58, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): O=P([O-])([O-])OC(F)(F)c1cccc(-c2ccccc2)c1.[Na+].[Na+]
InChIKey: VALWQFFDSGSGON-UHFFFAOYSA-L
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against PTP1B as a model Protein tyrosine transferase (PTP) using fluorescein diphosphate as substrate at Km concentration (20 uM) at th
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 300.2, ALogP 3.51, HBA 2, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): CC1(C)COC(=O)CCCCC(=O)/C=C/C(C)(C)[C@@H](CCc2ccccc2)OC(=O)[C@@H]2CCCCN2C(=O)C1=O
InChIKey: JTLATIUORIBPOP-FRQYBFLQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 553.7, ALogP 4.78, HBA 7, HBD 0, PSA 107.05, QED 0.39
Compound (SMILES): Cn1c(=O)c2cnn(-c3ccccc3)c2n(C)c1=O
InChIKey: SEGIYZDCLFUSGW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 256.26, ALogP 0.42, HBA 6, HBD 0, PSA 61.82, QED 0.63
Compound (SMILES): CCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: TZKHNAIXPXYEML-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vivo inhibitory activity against human Heparanase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.51, ALogP 6.09, HBA 6, HBD 2, PSA 112.74, QED 0.27
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2cnn(-c3ccccc3)c21
InChIKey: FAMNKZDEQYOJGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 284.32, ALogP 1.3, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: NYRCHGFYXOCTEO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 469.33, ALogP 5.22, HBA 7, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): CCOC(=O)c1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: OHRKRHOJNKVMAQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 469.33, ALogP 5.22, HBA 7, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)CC(=O)N4CCN(C(=O)c5cc6cc(C(=N)N)ccc6o5)CC4)CC3)cc2c1
InChIKey: XREVYUWVWGLALD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 612.65, ALogP 1.41, HBA 8, HBD 4, PSA 207.26, QED 0.14
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)NCc5ccccc5)cc4)CC3)cc2c1
InChIKey: WONPGIGMVCAFNO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 569.62, ALogP 2.78, HBA 7, HBD 3, PSA 151.19, QED 0.2
Compound (SMILES): COc1cc(C#CCCCc2ccccc2)ccc1CCN
InChIKey: NNSCYTVKHDKQOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 293.41, ALogP 3.57, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(C[C@@H](O)C3=CC(=O)OC3O)CCC[C@@]21C
InChIKey: JSDANYFQRXTLHP-PRHRISCQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required to inhibit human Cell division cycle 25A activity
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.61, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): COc1cc(CCCCCc2ccccc2)ccc1CCN
InChIKey: AAJRSNRXMUUFIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 297.44, ALogP 4.15, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2[C@](C)(C[C@H](O)C3=CC(=O)OC3O)CCC[C@@]21C
InChIKey: JSDANYFQRXTLHP-SXLKGVNISA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required to inhibit human Cell division cycle 25A activity
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.61, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
InChIKey: KCIOVTSUEXGUFJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.87, ALogP 3.23, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): COc1ccccc1CN1CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(Cc2ccccc2OC)Cc2ccc(cc2)-c2ccc(cc2)C1
InChIKey: UJFVMFKEMRNCNU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity on Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 817.17, ALogP 10.77, HBA 6, HBD 0, PSA 65.56, QED 0.19
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)C(C)(C)/C=C/C(=O)c1ccccc1
InChIKey: XMGWJYDTCCKDFD-DDCWDQMLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12); Value ranges from 190-900 nM
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 545.72, ALogP 6.38, HBA 5, HBD 0, PSA 80.75, QED 0.13
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: WQLAEVNCLSNAFK-ACHIHNKUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 671.74, ALogP 4.78, HBA 5, HBD 5, PSA 160.7, QED 0.07
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O)cc3)nc21
InChIKey: XLLINEQPLUTYIF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(O)c3)nc21
InChIKey: YLOVBNCIDYKIDW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 413.26, ALogP 4.75, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(CCC)CCC
InChIKey: GGXRDIRMSIBPGB-BEYSDYMESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 516.72, ALogP 5.92, HBA 5, HBD 1, PSA 79.31, QED 0.29
Compound (SMILES): CCCN1/C(=C/C(=O)NO)Sc2ccccc21
InChIKey: DQCWALQIGNLZDC-WQLSENKSSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: In vitro inhibitory concentration required against peptide deformylase (PDF)
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 250.32, ALogP 2.36, HBA 4, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): CN1CCC(C#N)(c2ccc(F)cc2)CC1
InChIKey: AKRLCZYRAWNVRE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 218.27, ALogP 2.31, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): CN1CCC(C#N)(c2ccc(Cl)cc2)CC1
InChIKey: AYWBNYYILPCQOL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 234.73, ALogP 2.83, HBA 2, HBD 0, PSA 27.03, QED 0.75
Compound (SMILES): O=C(O)CCC1CCNCC1
InChIKey: AUYQMCCWFNSFGV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 157.21, ALogP 0.85, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CCCOc1nc2c(cnn2-c2ccccc2)c(=O)n1C
InChIKey: IFJDJURWXQXVGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 284.32, ALogP 1.91, HBA 6, HBD 0, PSA 61.94, QED 0.73
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIKey: XVOJHRBADVNNGG-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.52, ALogP 3.93, HBA 7, HBD 4, PSA 138.43, QED 0.34
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C
InChIKey: QYSXJUFSXHHAJI-QWSSABAFSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Concentration required to inhibit human Cell division cycle 25A activity; Value ranges from 0.44 uM to 0.89 uM
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): COc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc(OC)c1
InChIKey: RYCIKEDAOOTILW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.32, ALogP 5.06, HBA 7, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2cccc(c2)OCCOCCNC1=O
InChIKey: BEYIKFKXDNCIOO-YVHASNINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 598.74, ALogP 2.31, HBA 8, HBD 5, PSA 147.25, QED 0.34
Compound (SMILES): CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIKey: PPFZLLAIQRZNJE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 341.42, ALogP 2.82, HBA 7, HBD 1, PSA 88.08, QED 0.71
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: UCFZMPVYXOUWSV-XZWHSSHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 553.7, ALogP 6.52, HBA 5, HBD 0, PSA 80.75, QED 0.15
Compound (SMILES): O=C(O)/C=C/C1=CCNCC1
InChIKey: NSDJINQNYILAOS-OWOJBTEDSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 153.18, ALogP 0.55, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): Oc1cc(C2=CCNCC2)on1
InChIKey: MBSJMFVQGZPGLQ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 166.18, ALogP 0.76, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCc2ccc3c(n2)NCCC3)=CCc2ccccc21
InChIKey: XGZVUDGXURHWEC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.55, ALogP 4.01, HBA 4, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)C(C)(C)/C=C/C(=O)C1CCCCC1
InChIKey: YJNNGDOWAKVHEY-DDCWDQMLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 551.77, ALogP 6.65, HBA 5, HBD 0, PSA 80.75, QED 0.17
Compound (SMILES): COc1ccccc1Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FCUQJIQLHXSQHY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)/C=C/C(C)(C)[C@@H](CCc1ccccc1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIKey: CYLANOOMHGEKOB-WUHAPFJUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12); Value ranges from 190-900 nM
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 567.81, ALogP 7.29, HBA 5, HBD 0, PSA 80.75, QED 0.12
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(OC)ccc2c1
InChIKey: RPEDEMBGNMELBV-YHZLUUAOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.43, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1C
InChIKey: PBDZUUYDHCFPJM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.32, ALogP 5.36, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
InChIKey: ZIQFYVPVJZEOFS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.29, ALogP 4.54, HBA 6, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): O=C1O/C(=C/Br)CC1C/C=C/c1ccccc1
InChIKey: OREYREHQUZBVOB-NJPWYCGFSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory activity for human Glutathione S-transferase P was determined
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 293.16, ALogP 3.89, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CNC(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: LCBDMDPQRIZWHQ-RSXGOPAZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 558.66, ALogP 4.38, HBA 4, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): Fc1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QWEUHAMEWHLOTG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity was evaluated using [3H]WIN-35428 (radioligand) on Cloned human Dopamine transporter expressed in HEK cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.56, ALogP 5.81, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): Fc1ccc(C(NCCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VGRLTUHUYGCCLF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity was evaluated using [3H]WIN-35428 (radioligand) on Cloned human Dopamine transporter expressed in HEK cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.55, ALogP 5.95, HBA 2, HBD 1, PSA 15.27, QED 0.48
Compound (SMILES): COC(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: DPHTYOHAIZCUCJ-RSXGOPAZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 559.64, ALogP 4.81, HBA 5, HBD 4, PSA 133.83, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCN1Cc2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: CIARJCUCRKNXEE-PPTMTGTBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 617.73, ALogP 6.11, HBA 4, HBD 3, PSA 115.81, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: AYKWMGZBLRUSIJ-BHYZAODMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 619.74, ALogP 5.81, HBA 4, HBD 4, PSA 124.6, QED 0.11
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@H](O)[C@@H](C)Cc1ccccc1
InChIKey: OPFFSLQHSCNUPP-ZDHIXIAESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.47, ALogP -0.87, HBA 9, HBD 7, PSA 211.28, QED 0.2
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(O)nc21
InChIKey: DYPDXKXBFNUDPU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.15, ALogP 3.01, HBA 5, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNCc2ccccn2)=CCc2ccccc21
InChIKey: XSJSITKHPFKCRJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.49, ALogP 2.81, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): CC1(C)COC(=O)CCCCC(=O)CCC(C)(C)[C@@H](CCc2ccccc2)OC(=O)[C@@H]2CCCCN2C(=O)C1=O
InChIKey: IXYXGORLCITLLF-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.71, ALogP 5, HBA 7, HBD 0, PSA 107.05, QED 0.38
Compound (SMILES): C=CCN(CC=C)C(=O)c1cccc([C@@H](CCc2ccccc2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)CC)c1
InChIKey: NOEIGZVDWSYMKG-XZWHSSHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 572.75, ALogP 6.1, HBA 5, HBD 0, PSA 83.99, QED 0.16
Compound (SMILES): Cc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZLNBJDSAGVBJSP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.29, ALogP 5.35, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)nc(O)c23)cc1)c1ccccc1
InChIKey: USTWCHZXMSCEQA-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.54, ALogP 4.02, HBA 8, HBD 3, PSA 127.43, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SIIZPVYVXNXXQG-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1005.64
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-FYOYPEGLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COc1cc(CCc2ccccc2)ccc1CCN
InChIKey: PNULIBLTDOZETC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 255.36, ALogP 2.98, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1cc(Cc2ccccc2)ccc1CCN
InChIKey: GZYAWROTEPNHRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 241.33, ALogP 2.79, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: SJVNLZPBUGMURM-VEEOACQBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 605.72, ALogP 5.89, HBA 4, HBD 4, PSA 124.6, QED 0.11
Compound (SMILES): CP(=O)(O)/C=C/CN
InChIKey: FZCMREWADROMJN-DUXPYHPUSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 135.1, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O.CS(=O)(=O)O
InChIKey: BAZGFSKJAVQJJI-CHHCPSLASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 332.47, ALogP 4.13, HBA 4, HBD 3, PSA 73.18, QED 0.68
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@@H](C)Cc1ccccc1
InChIKey: RUIMBWGGEYKRPS-IPIGNIOHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 538.5, ALogP -0.3, HBA 10, HBD 6, PSA 217.35, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)OP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)NCc1ccccc1
InChIKey: QDCHHVZSTNDDIC-KYJUHHDHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 633.68, ALogP 4.72, HBA 6, HBD 3, PSA 142.11, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)NCc1ccccc1
InChIKey: BIDUKHOSNDIVKD-MVSFAKPFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 631.71, ALogP 5.04, HBA 5, HBD 3, PSA 132.88, QED 0.12
Compound (SMILES): COc1ccc(CCCC2CCCCC2)cc1CCN
InChIKey: BPPADXBXONCLQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 275.44, ALogP 4.1, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): CC(=O)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: SRVAKQWROMBZFN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 363.2, ALogP 3.26, HBA 5, HBD 1, PSA 76.88, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: UFAAJRSWFBNGLP-XMQIUFLTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 781.01, ALogP 3.75, HBA 10, HBD 7, PSA 226.76, QED 0.1