lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: WAEZNKITENLEHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 321.46, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: OKYMAHKMFAOGDT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 307.44, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): O=S(=O)([O-])CCS.[Na+]
InChIKey: XOGTZOOQQBDUSI-UHFFFAOYSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): CN1C(=O)C(=O)c2cc(I)ccc21
InChIKey: FVRVCKWJOSBBDD-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.06, ALogP 1.45, HBA 2, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
InChIKey: DKYSPBYJPANYMD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(-c3ccccc3)c2O)cc1
InChIKey: PDIGNHUONMVTCD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 331.38, ALogP 3.6, HBA 3, HBD 4, PSA 99.2, QED 0.43
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1
InChIKey: LIQBSSKISKBOEY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 355.4, ALogP 4.23, HBA 3, HBD 4, PSA 99.2, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
InChIKey: LCZHEVMEFIWLIR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: ADHWBQJSZDSPQA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 300.27, ALogP 1.84, HBA 5, HBD 4, PSA 142.34, QED 0.29
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1
InChIKey: ODZWKBYVMFXDCN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 334.17, ALogP 2.69, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: SGKBIEPVPVUJQZ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)C(C(=O)O)C1
InChIKey: JABCDTCHIXBREY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 507.68, ALogP 5.22, HBA 3, HBD 1, PSA 81.16, QED 0.4
Compound (SMILES): c1ccc(CCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: MNHUJIIOTISGCW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 293.41, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1
InChIKey: OTPNDVKVEAIXTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of p34cdc2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.4, ALogP 4.61, HBA 5, HBD 1, PSA 65.26, QED 0.39
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=N)N)cc2)c(O)c1
InChIKey: IWWNYSKXHWHTRN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 314.35, ALogP 2.35, HBA 4, HBD 5, PSA 120.46, QED 0.43
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCNC4)c3O)nc2cc1F
InChIKey: JTWPXAPBCSEZRE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 355.37, ALogP 2.1, HBA 5, HBD 5, PSA 120.04, QED 0.36
Compound (SMILES): C[C@H]1CC[C@@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)CC1
InChIKey: PGCMJGUJHGYJLK-TXEJJXNPSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)nc2c1
InChIKey: FKTVUGSKIYLIGS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 344.37, ALogP 4.01, HBA 4, HBD 4, PSA 108.01, QED 0.33
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](CO)C1
InChIKey: VLRLIJPIWNCLSY-MHZLTWQESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.68, ALogP 5.73, HBA 3, HBD 1, PSA 67.33, QED 0.41
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1
InChIKey: KHBZXIDRVFFHBT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 284.32, ALogP 2.26, HBA 3, HBD 5, PSA 111.23, QED 0.44
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(Cl)c2O)cc1
InChIKey: FKUAJSCZSYQJSF-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 289.72, ALogP 2.58, HBA 3, HBD 4, PSA 99.2, QED 0.52
Compound (SMILES): Cc1cc(Br)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: LTXLJGIDFWWEQI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 348.2, ALogP 3, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(F)c2)c1
InChIKey: GDPHNLIBJUAUNC-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of plasminogen
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.19, ALogP 2.98, HBA 3, HBD 4, PSA 99.2, QED 0.35
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(O)cc2)[C@H](C(=O)O)C1
InChIKey: VKUYTWCMPHUTRM-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.66, ALogP 5.52, HBA 4, HBD 2, PSA 104.63, QED 0.38
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OCC4CCCNC4)c3O)nc2cc1F
InChIKey: TYKNBRGVFCIVAT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.43, ALogP 2.74, HBA 5, HBD 5, PSA 120.04, QED 0.34
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O
InChIKey: JLZFMWSDAGXYQF-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 508.66, ALogP 5.82, HBA 3, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)cc2c1
InChIKey: ZLSGXUVBYIIXKU-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 343.39, ALogP 4.62, HBA 3, HBD 4, PSA 95.12, QED 0.32
Compound (SMILES): CCCCCN(C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O)c1ccccc1
InChIKey: NMDYNRKZGOCBLO-MHZLTWQESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.63, ALogP 5.83, HBA 3, HBD 1, PSA 84.4, QED 0.38
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: LWIVKHBGLMJTDY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.65, ALogP 6.36, HBA 2, HBD 0, PSA 47.1, QED 0.38
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccc(/C=C/C(=O)O)o3)ccc21
InChIKey: FXIYONDVRKHBDT-JXMROGBWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for retinoic acid receptor alpha (RARalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 324.42, ALogP 5.39, HBA 2, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): O=CNCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: HQWXWRKHMDXFBT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.55, ALogP 3.18, HBA 4, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: WZKBBAOFHGSLQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.54, ALogP 4.76, HBA 5, HBD 0, PSA 28.48, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: IUIOIGDUPSHYOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.57, ALogP 3.75, HBA 6, HBD 0, PSA 37.71, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: CPTSTFKVXWZGEV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK 293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.45, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): C[C@H]1CCC[C@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)C1
InChIKey: AJFFZXMHLLIFML-RYUDHWBXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): C[C@H]1CC(C)(C)C[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: QAFICSIYHGIBDO-VOJFVSQTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 396.47, ALogP 4.56, HBA 4, HBD 4, PSA 108.01, QED 0.38
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIKey: OCZZSQRGBFEJLE-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 508.66, ALogP 5.82, HBA 3, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2cc1F
InChIKey: HGCWQYNOYKMTPT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 354.39, ALogP 3.68, HBA 4, HBD 4, PSA 108.01, QED 0.42
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: NSUDDASMRZSVON-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 342.37, ALogP 3.39, HBA 4, HBD 4, PSA 108.01, QED 0.42
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: WFTWQOAJPRPDNQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 314.32, ALogP 2.76, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2cc1Cl
InChIKey: ZKCSMEOONDAYCX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 370.84, ALogP 4.19, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC[C@H]4CCCN4)c3O)nc2cc1F
InChIKey: OQUWSJYELDQMCU-SNVBAGLBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 369.4, ALogP 2.49, HBA 5, HBD 5, PSA 120.04, QED 0.35
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OCC4CCCO4)c3O)nc2cc1F
InChIKey: YLUBBMAMBPRAKF-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.38, ALogP 2.92, HBA 5, HBD 4, PSA 117.24, QED 0.41
Compound (SMILES): CC(C)N(C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1)C(C)C
InChIKey: QZTHQSMXUIULBO-QFIPXVFZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.56, ALogP 4.25, HBA 3, HBD 1, PSA 84.4, QED 0.73
Compound (SMILES): C[C@H]1CCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: VHCWDBADFMDZND-QFYYESIMSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 368.41, ALogP 3.93, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](CCO)C1
InChIKey: LYDQFMSNIMOEFB-MUUNZHRXSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 508.71, ALogP 6.12, HBA 3, HBD 1, PSA 67.33, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIKey: ZVSMANBKDHUTOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Affinity towards 5-hydroxytryptamine 1B receptor in membranes from rat frontal cortex using [3H]5-HT
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.48, ALogP 2.42, HBA 5, HBD 0, PSA 45.25, QED 0.8
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: NPWDRTZQIHHHNK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): COc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: RJQKKTLAFODUMP-MDZDMXLPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells; Partial agonist
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 408.54, ALogP 6.2, HBA 3, HBD 1, PSA 59.67, QED 0.61
Compound (SMILES): CC1CN(C(=O)N(c2ccccc2)c2ccccc2)C(C)CN1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: IZBDDCUHDIOAAN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.63, ALogP 7.3, HBA 2, HBD 0, PSA 47.1, QED 0.29
Compound (SMILES): C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: CMCDWLMEDRBWIR-GTNSWQLSSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): CC1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: URCZJSKTKVZELY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.61, ALogP 6.91, HBA 2, HBD 0, PSA 47.1, QED 0.31
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(I)cc2)[C@H](C(=O)O)C1
InChIKey: USFBOLZTRQZABH-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 634.56, ALogP 6.42, HBA 3, HBD 1, PSA 84.4, QED 0.23
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(Br)cc2)[C@H](C(=O)O)C1
InChIKey: SWWPPOWWYRUOSM-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 587.56, ALogP 6.58, HBA 3, HBD 1, PSA 84.4, QED 0.3
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(OC)c2)[C@H](C(=O)O)C1
InChIKey: AESSEABGCWSSDX-MHZLTWQESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 538.69, ALogP 5.83, HBA 4, HBD 1, PSA 93.63, QED 0.34
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(C)c2)[C@H](C(=O)O)C1
InChIKey: JDWYBLDTKFOTBH-MHZLTWQESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 522.69, ALogP 6.13, HBA 3, HBD 1, PSA 84.4, QED 0.36
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(Br)c2)[C@H](C(=O)O)C1
InChIKey: BPEKKOHQNKHLFT-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 587.56, ALogP 6.58, HBA 3, HBD 1, PSA 84.4, QED 0.3
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(C(=O)O)cc2)[C@H](C(=O)O)C1
InChIKey: XJUNQKKEQZRWQC-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 552.67, ALogP 5.52, HBA 4, HBD 2, PSA 121.7, QED 0.33
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: UKQBTMIUJAZTON-ZRJJSESCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.54, ALogP 4.16, HBA 4, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: CMCDWLMEDRBWIR-DIFFPNOSSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): O=C(Nc1nccs1)C1C(=O)N2c3ccccc3Oc3cccc1c32
InChIKey: CVSIFFANCIQNKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of cyclooxygenase-1 in rat RBL-1 cells preincubated for 10 mins followed by [14C]arachidonic acid addition and measured after 5 mins by radioligand binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.37, ALogP 3.65, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(Cl)c2)[C@H](C(=O)O)C1
InChIKey: GSXJXZQDSDWZRF-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 543.11, ALogP 6.47, HBA 3, HBD 1, PSA 84.4, QED 0.33
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CC#CCCCC(=O)O)CCC1
InChIKey: LMDWTEGDIUBQOZ-PMHJYTGQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.52, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CN(CCCC(=O)c1ccc(F)cc1)CCOc1cccc2c1CC(=O)N2
InChIKey: IOVXZPKVVVPHDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 370.42, ALogP 3.29, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CNCCOc1cccc2c1CC(=O)N2
InChIKey: STMJSLDMROVPBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 206.25, ALogP 0.78, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): CC(C)Oc1c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)cc2cc3ccccc3cc12
InChIKey: QLMACMJQQTUPJF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 428.49, ALogP 5.04, HBA 4, HBD 5, PSA 120.46, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: URJKRCBBKTXOHS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 252.28, ALogP 2.22, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): CC(C)Oc1c(O)c(C(=O)Nc2ccc(N=C(N)N)nc2)cc2cc3ccccc3cc12
InChIKey: MENLBUIMKCRBIQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 429.48, ALogP 4.04, HBA 5, HBD 4, PSA 135.85, QED 0.21
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)nc43)ccc21
InChIKey: FGQBLCYSBHFGFH-ZHACJKMWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 379.5, ALogP 5.59, HBA 3, HBD 1, PSA 63.33, QED 0.71
Compound (SMILES): Cc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: IOYHUMXQADXBLL-MDZDMXLPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.54, ALogP 6.5, HBA 2, HBD 1, PSA 50.44, QED 0.61
Compound (SMILES): CCCOc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: CWCPUIFVSMQHCH-ZHACJKMWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for Retinoid X receptor alpha activity in CV-1 cells; Partial agonist
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 436.59, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.5
Compound (SMILES): O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CC3)N1
InChIKey: NPATVCXCHCPFCB-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 308.38, ALogP 2.66, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): CCCN1CCC2(CC1)OCc1ccccc12
InChIKey: VECWJSYHBNBEBX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor type 2 in whole rat brain homogenates except cerebellum using radioligand ([3H]DTG) binding assay.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 231.34, ALogP 2.92, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(c1cccs1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: UKRTVANTJOOUQJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.45, ALogP 3.33, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GCUCIFQCGJIRNT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.23, ALogP 1.52, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCOc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: DMULMZBZVBBWBY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 295.34, ALogP 3.22, HBA 3, HBD 4, PSA 95.12, QED 0.44
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: HSHVHNIOQTZSOQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 3.25, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: LNZOGIFQFBYRHJ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue-type plasminogen activator
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 296.33, ALogP 2.62, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): COc1c(O)c(C(=O)Nc2ccc(N=C(N)N)nc2)cc2cc3ccccc3cc12
InChIKey: JFMPRYBNBMLDBW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki > 78000 nM (pChEMBL 4.107999801635742)
Descriptors: MW 401.43, ALogP 3.26, HBA 5, HBD 4, PSA 135.85, QED 0.24
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(C(=O)OCC)cc2)[C@H](C(=O)O)C1
InChIKey: MLDRNAXJDDLGQW-NDEPHWFRSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 580.73, ALogP 5.99, HBA 5, HBD 1, PSA 110.7, QED 0.23
Compound (SMILES): CCCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: MYFUZBBFJMXIGZ-WJGTVDCRSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.59, ALogP 4.81, HBA 4, HBD 3, PSA 94.83, QED 0.28
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-MYUZEXMDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCCC3)cc2C1=O
InChIKey: YATIWPMEKYVTAO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.33, ALogP 1, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VHMOHBHADBLFMA-OTSNLXBQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: 50% effective concentration required to inhibit Human Rhinovirus 16 Protease 3C
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 594.71, ALogP 2.92, HBA 7, HBD 4, PSA 165.92, QED 0.16
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCCCC1
InChIKey: VOMWVPBXPITBHJ-ZRLJFWBXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.59, ALogP 4.81, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCNCCc3ccccn3)c2=O)c1
InChIKey: MJIPJUSLMJMQDZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human Gonadotropin-releasing hormone receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 506.55, ALogP 3.55, HBA 7, HBD 1, PSA 78.15, QED 0.33
Compound (SMILES): CCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: KSPWVOZYNMKFCC-FYHHZQEOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 2.94, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
InChIKey: XRISENIKJUKIHD-NGQXOGPYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-CHCORRSHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: SEAP Activity Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 40,000-80,000 cells/well in 200 ul of reduced serum medium containing 0.5% FBS. Place the plate in a 37° C. incubator with 5% CO2 and incubate overnight. 2. After 16-18 hours of incubation, aspirate the culture media from each well. 3. Add 200 ul of culture medium containing different concentration of test compounds to the assigned wells. For each test compound, at least 8 concentrations starting at highest 10 M and lowest 0.01 pM were tested. In addition each concentration had triplicates. A PGE2 curve (concentrations from lowest to highest, 0 pM, 0.384 pM, 1.92 pM, 9.6 pM, 48 pM, 240 pM, 1200 pM, and 6000 pM) was always run in parallel with test compounds. 4. After 6-8 hours of stimulation with test compounds and PGE2, 10 ul of culture media from each well was transferred to a corresponding well of a 96-well solid black plate. Cover the plate with the lid.
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2C)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PRTBWEHHMHBKER-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 562.72, ALogP 7.97, HBA 6, HBD 2, PSA 68.06, QED 0.19
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(F)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(F)ccc21
InChIKey: YPMYGRXQSAAYHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 598.7, ALogP 8.25, HBA 6, HBD 2, PSA 68.06, QED 0.18
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(Br)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(Br)ccc21
InChIKey: GCAJVGAKBPOEBH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 720.51, ALogP 9.5, HBA 6, HBD 2, PSA 68.06, QED 0.16
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(OC)ccc3n1C)n2C
InChIKey: ACEXKVMSZJJLTI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 13091.8 nM (pChEMBL 4.880000114440918)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCN(C)C(=O)Oc1nsnc1-c1c(Cl)cccc1Cl
InChIKey: VCJNZEYWGDFOEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory effect on HIV-1 RT activity using template primer,poly (rC)-oligo (dG)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.21, ALogP 3.96, HBA 5, HBD 0, PSA 55.32, QED 0.85
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(Cl)c2)c1
InChIKey: QKGFTDAISIBIBV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 429.64, ALogP 3.49, HBA 3, HBD 4, PSA 99.2, QED 0.34
Compound (SMILES): CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: LJHSZEIWFDSULF-VWNXMTODSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 520.59, ALogP 3.87, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)C(=O)N2C
InChIKey: HENVEYFKOOGIOO-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 219.2, ALogP 0.63, HBA 4, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): CN1C(=O)C(=O)c2cc(C#N)ccc21
InChIKey: RZUCBLRAZSRUFM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 186.17, ALogP 0.72, HBA 3, HBD 0, PSA 61.17, QED 0.56
Compound (SMILES): COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: CRSFLLTWRCYNNX-QBNNUVSCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 370.31, ALogP -1.31, HBA 10, HBD 5, PSA 159.05, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DHZSRYYUAYXLLX-OXJNMPFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.48, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): N#CC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: GOVWCMLTQFJSCR-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 384.48, ALogP 1.43, HBA 6, HBD 1, PSA 99.66, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)N(O)C=O)C3=O)cc2)c2ccccc2n1
InChIKey: QTGLVPVEYPPUEP-LAUBAEHRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.48, ALogP 3.71, HBA 5, HBD 1, PSA 82.97, QED 0.36
Compound (SMILES): CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor expressed in rat-1 cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): COc1cc(C)ccc1C(=O)N(C)c1ccc(NC(=N)N)cc1
InChIKey: QNUJARAPQIXFAE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 312.37, ALogP 2.59, HBA 3, HBD 3, PSA 91.44, QED 0.6
Compound (SMILES): O=C(O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: NEWBNFQOFWWYHJ-ZMCLOISQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 410.56, ALogP 2.41, HBA 6, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): CCCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: FIQXCPHRXZECRQ-OOGOAWJDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 482.66, ALogP 3.33, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): COc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: UFVYMWZFQCQLEP-KNBXEBOLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](C)N)CC2)cc1
InChIKey: CGDJUGZQGOTFLF-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.54, ALogP 2.71, HBA 5, HBD 1, PSA 75.87, QED 0.47
Compound (SMILES): CC(C)(C)[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SYSBZXCPPMQIMC-NRFANRHFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 401.55, ALogP 2.57, HBA 5, HBD 1, PSA 75.87, QED 0.54
Compound (SMILES): CC(C)(C)OC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: GYCWHNUGCXMJDF-OAQYLSRUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 431.58, ALogP 2.33, HBA 6, HBD 1, PSA 85.1, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: ZFZOHFAASQHWER-YPKYBTACSA-N
Target: Mas-related G-protein coupled receptor member A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q91WW5
Assay: Antagonist activity at recombinant mouse MRGPRA1 expressed in HEK293 cells assessed as reduction in bilirubin-induced calcium signaling dosed 1 mins before bilirubin
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 697.79, ALogP 3.34, HBA 9, HBD 4, PSA 187.92, QED 0.1
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)cc(C)n1
InChIKey: QFBSFEVNNJBNOX-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.44, ALogP 1.46, HBA 6, HBD 3, PSA 117.78, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C=C(C)C)cc2)CC1
InChIKey: ZQJARSFDPKNFNT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.48, ALogP 3.38, HBA 5, HBD 0, PSA 59.08, QED 0.4
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: JTEKRZIXTMGGJR-NVQXNPDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 3, PSA 117.78, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)OC[C@@H]1N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1(C)C
InChIKey: NKOLJMIQXZQETL-OYNCUSHFSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase with 10 min pre-incubation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.83, ALogP 0.93, HBA 5, HBD 0, PSA 80.75, QED 0.43