lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3cccc(I)c3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: SCAGLYMBBLMFND-IYARVYRRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclic dependent kinase 4 (CDK4)/cyclin D1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.45, ALogP 4.84, HBA 7, HBD 3, PSA 93.68, QED 0.39
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclic dependent kinase 4 (CDK4)/cyclin D1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCC3CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: FGLRSCIZYHXTBC-SHTZXODSSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclic dependent kinase 4 (CDK4)/cyclin D1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.52, ALogP 3.45, HBA 7, HBD 3, PSA 93.68, QED 0.72
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3ccccc3)C(=O)C2=O)cc1
InChIKey: LSAYXMOAGAKDGT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.43, ALogP 2.18, HBA 5, HBD 0, PSA 82.23, QED 0.63
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3ccccc3)C(=O)C2)cc1
InChIKey: SOUXBBPEHMKGLV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 371.44, ALogP 2.65, HBA 5, HBD 0, PSA 65.16, QED 0.69
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: XHXOJKOXEKXDSQ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3cccc(I)c3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: SCAGLYMBBLMFND-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.45, ALogP 4.84, HBA 7, HBD 3, PSA 93.68, QED 0.39
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCC3CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: FGLRSCIZYHXTBC-SHTZXODSSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.52, ALogP 3.45, HBA 7, HBD 3, PSA 93.68, QED 0.72
Compound (SMILES): O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: PGIXYPNBNAOYHW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for its inhibitory activity against human Serine protease chymase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 266.3, ALogP 3.24, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: PDGYBCXJKZHOPO-SANMLTNESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 538.78, ALogP 7.05, HBA 4, HBD 1, PSA 48.47, QED 0.35
Compound (SMILES): CCCCC1=NC(C)(C2CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LEYVDZDSQQWKII-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 432.56, ALogP 5.93, HBA 3, HBD 1, PSA 69.97, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): C/C1=C/CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(=O)O)CC(=O)CC1
InChIKey: CHSUASFCRFONQW-YEGBQVPISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 452.68, ALogP 7.98, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): CC(=O)CC(=O)O[C@H]1CC/C(C)=C\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(=O)O)C1
InChIKey: HEHTXCRLOLJCLE-FHXLTAANSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 538.77, ALogP 8.3, HBA 4, HBD 1, PSA 80.67, QED 0.19
Compound (SMILES): NC(=O)c1cccc(/C=C/C(=O)OCCO)c1
InChIKey: PKRNSRQUWAACBR-SNAWJCMRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.24, ALogP 0.33, HBA 4, HBD 2, PSA 89.62, QED 0.57
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[n+]1ccccc1
InChIKey: GXLCKYHCKCOHHS-VXNXHJTFSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 536.66, ALogP -0.18, HBA 5, HBD 4, PSA 163.86, QED 0.12
Compound (SMILES): CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[n+]1ccccc1
InChIKey: WQGWVEZZZYOFGD-VXNXHJTFSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 542.71, ALogP 0.55, HBA 5, HBD 4, PSA 163.86, QED 0.12
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C[n+]1ccccc1
InChIKey: OPAFSAIGUGANFR-FSSWDIPSSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 500.67, ALogP 0.37, HBA 5, HBD 4, PSA 160.78, QED 0.14
Compound (SMILES): CCCCC1=NC(CCCC)(CCCC)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LDBGBLYCWFBLDN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.63, ALogP 7.1, HBA 3, HBD 1, PSA 69.97, QED 0.34
Compound (SMILES): O=C1C[C@H](O)CC(CCc2c(Cl)cc(Cl)cc2OCc2ccc(C(F)(F)F)cc2)O1
InChIKey: IIIZYAPPZAOYNH-AAFJCEBUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 463.28, ALogP 5.59, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(C)(O)Cc2ccc3c(c2)OCO3)c1Cl
InChIKey: SSUWDCUTKUTXBQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.93, ALogP 3.68, HBA 8, HBD 2, PSA 110.89, QED 0.58
Compound (SMILES): COc1cccc(CN2C(=O)N(Cc3cccc(OC)c3)C2=O)c1
InChIKey: CGUIOFIMRFHZFP-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for its inhibitory activity against human Serine protease chymase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 326.35, ALogP 3.26, HBA 4, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CCc1ccccc1
InChIKey: WGBGLPNMHGTLQS-SOAUALDESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 568.73, ALogP 4.39, HBA 9, HBD 2, PSA 114.43, QED 0.32
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCCCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MHEYENUCWKQKPB-MHZLTWQESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.63, ALogP 6.77, HBA 3, HBD 1, PSA 45.23, QED 0.33
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)nc(O)c1cc(F)ccc12
InChIKey: HPQVTAKNIDPEDA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 369.4, ALogP 2.29, HBA 5, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): CN(CC(=O)O)C(=S)CCc1nc2c(F)c(F)cc(F)c2s1
InChIKey: ZJSABJJUTQVNPA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.37, ALogP 2.99, HBA 4, HBD 1, PSA 53.43, QED 0.66
Compound (SMILES): CN(CC(=O)O)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1
InChIKey: XOGMYASVWNUFQA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 332.3, ALogP 2.19, HBA 4, HBD 1, PSA 70.5, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1nccc2ccccc12
InChIKey: RMURRZCEBZWIKQ-SANMLTNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.59, ALogP 5.11, HBA 4, HBD 3, PSA 108.39, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCc1ccccc1)P(=O)(O)O
InChIKey: LYFTYDBNWKYIJK-VABKMULXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 489.55, ALogP 2.6, HBA 4, HBD 5, PSA 127.76, QED 0.28
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCc1ccccc1)P(=O)(O)O
InChIKey: LYFTYDBNWKYIJK-RJGXRXQPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.55, ALogP 2.6, HBA 4, HBD 5, PSA 127.76, QED 0.28
Compound (SMILES): Cc1ccc(Oc2c(/C=C(/C(=O)O)c3ccncc3)sc3cc(OCc4ccc(-c5ccccc5)cc4)c(OCc4ccc(-c5ccccc5)cc4)cc23)cn1
InChIKey: WWFOPSFGXYQATO-GLNSOGGISA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 752.89, ALogP 11.91, HBA 7, HBD 1, PSA 90.77, QED 0.12
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1cccnc1)c1ccncc1
InChIKey: FERVNRKYFKEALJ-WOQJSSNBSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 738.87, ALogP 11.6, HBA 7, HBD 1, PSA 90.77, QED 0.12
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1OC1CCCC1
InChIKey: QUFHEZCKMOXNAW-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.49, ALogP 5.5, HBA 4, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(C)=O)cc1OC1CCCC1
InChIKey: ILOZNNVJAMUNQR-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.42, ALogP 4.47, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): C[N+](C)(C)C[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: LAWODBWCXWPBOU-VOMIJIAVSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 320.52, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): COc1ccc(C[C@H](C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(O)C(=O)O)C(=O)O)cc1OC
InChIKey: IOBHDZUZXNYYPX-AEAWWFNXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.59, ALogP 3.42, HBA 6, HBD 4, PSA 142.39, QED 0.25
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)nc(O)c1ccccc12
InChIKey: SJGOAOFGNIBAOF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 351.41, ALogP 2.16, HBA 5, HBD 2, PSA 74.69, QED 0.7
Compound (SMILES): O=C(O)CCn1ccc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: OUJUPARGFPQGIR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 362.38, ALogP 3.06, HBA 4, HBD 2, PSA 88.4, QED 0.71
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUHUKZRXWQPIFE-LJAQVGFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 506.69, ALogP 6.31, HBA 4, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): CC#CCN(Cc1ccccc1)Cc1cc2ccccc2n1C
InChIKey: RSBJDNJJMPGVDI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.42, ALogP 4.2, HBA 2, HBD 0, PSA 8.17, QED 0.64
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2NC(=O)Nc2ccc3c(c2)OCO3)c1Br
InChIKey: PTJMLGSZIHLGQN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 501.34, ALogP 3.98, HBA 8, HBD 3, PSA 131.79, QED 0.48
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CC(C)C)P(=O)(O)O
InChIKey: WSAIKZWHQAFUEX-GBESFXJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 441.51, ALogP 2.01, HBA 4, HBD 5, PSA 127.76, QED 0.32
Compound (SMILES): O=C1C=CC(=O)C1=C/C=C/c1ccccc1
InChIKey: GUDSEMWIKBPDPM-QPJJXVBHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for its inhibitory activity against human Serine protease chymase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 210.23, ALogP 2.33, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CC(C)c1ccc2c(CCCS(=O)(=O)Nc3ccccc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: SBRJWIXTXKWSJX-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 447.58, ALogP 4.54, HBA 4, HBD 2, PSA 100.54, QED 0.49
Compound (SMILES): CC(C)c1ccc2c(CCCCCS(=O)(=O)Nc3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
InChIKey: WJYVAMIXAPXRQE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 474.02, ALogP 6.42, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): COc1ccc(N2C[C@@H](CN3CCC(O)(c4ccccc4)CC3)OC2=O)cc1
InChIKey: HHPBCPWCYWKONJ-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 382.46, ALogP 3, HBA 5, HBD 1, PSA 62.24, QED 0.86
Compound (SMILES): CC(=O)Oc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
InChIKey: AQLZYLWCOZOOQJ-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.48, ALogP 2.65, HBA 8, HBD 1, PSA 97.77, QED 0.54
Compound (SMILES): COc1ccc(C[C@H](C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)O)C(=O)O)cc1OC
InChIKey: GEUHHMCKIKPDTH-JWQCQUIFSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 519.59, ALogP 4.45, HBA 5, HBD 3, PSA 122.16, QED 0.29
Compound (SMILES): O=C(O)C1CCC(NC(=O)C(Cc2ccc(-n3cccc3)cc2)CC(Cc2ccc(-n3cccc3)cc2)C(=O)O)CC1
InChIKey: WTZGDCJQLWHTGJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 567.69, ALogP 5.52, HBA 5, HBD 3, PSA 113.56, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: AKANIWCKOITLMP-OKPHKMHUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 687.83, ALogP 3.74, HBA 8, HBD 4, PSA 146.66, QED 0.21
Compound (SMILES): O=CN(C1CCCCC1)C1CC1
InChIKey: QIYCHYLEODZBAR-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 167.25, ALogP 1.94, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(OC2CCCC2)c1
InChIKey: OGCVAXXJFRWVKM-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.42, ALogP 4.06, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1OC1CCCC1
InChIKey: IAXYKIKFJWCHNY-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.38, ALogP 4.18, HBA 5, HBD 1, PSA 90.7, QED 0.62
Compound (SMILES): O=S(=O)(NCC(c1ccccc1)c1ccccc1)c1ccc2nc(O)c3ccccc3c2c1
InChIKey: YBVDORDETBLWBN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.55, ALogP 5.2, HBA 4, HBD 2, PSA 79.29, QED 0.35
Compound (SMILES): CS(=O)(=O)O.O=S(=O)(NCCN1CCCCC1)c1ccc2nc(O)c3ccccc3c2c1
InChIKey: CCDIJMIIBFKZPR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 385.49, ALogP 2.86, HBA 5, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): C#CCN(Cc1ccccc1)Cc1cc2ccccc2n1C
InChIKey: CWMLCAPPGQQUFK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.81, HBA 2, HBD 0, PSA 8.17, QED 0.65
Compound (SMILES): Cn1c(CNCc2ccccc2)cc2ccccc21
InChIKey: OAQQDVNMYJHDCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 250.35, ALogP 3.47, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): CCOC(C)=O.Cc1noc(NS(=O)(=O)c2ccsc2C(=O)c2ccc3c(c2)OCO3)c1Br
InChIKey: DPDILBFNKKYGLK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.31, ALogP 3.57, HBA 8, HBD 1, PSA 107.73, QED 0.57
Compound (SMILES): c1ccc(CNCc2cc3ccccc3[nH]2)cc1
InChIKey: CCDCVAKHGAIARI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 236.32, ALogP 3.46, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2NC(=O)Oc2ccc3c(c2)OCO3)c1Br
InChIKey: IXEOGBXRZGGWAW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory activity against human Endothelin A receptor using radioligand binding assay.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 502.32, ALogP 3.95, HBA 9, HBD 2, PSA 128.99, QED 0.54
Compound (SMILES): CCN1C(=O)N(CC)C1=O
InChIKey: BYVVCQVQZLFQOJ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for its inhibitory activity against bovine pancreatic alpha-chymotrypsin
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 142.16, ALogP 0.88, HBA 2, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: KQCIBGUILOITBS-YTTGMZPUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 546.76, ALogP 7.23, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCN(C3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIMJVPXBEXJSPH-YTTGMZPUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 546.76, ALogP 7.23, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@H](C)P(=O)(O)O
InChIKey: MMBCXXJTXPVZHP-JQFCIGGWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.45, ALogP 1, HBA 5, HBD 5, PSA 136.99, QED 0.33
Compound (SMILES): O=C1C[C@H](O)CC(CCc2c(Cl)cc(Cl)cc2OCc2cccc(F)c2)O1
InChIKey: LESQYFONTGYRRR-AAFJCEBUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.27, ALogP 4.71, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CC(C)c1ccc2c(CCCCS(=O)(=O)Nc3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
InChIKey: ABHOFRFILDBZIQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 460, ALogP 6.03, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VGMPZEPIRBEORD-RWUKFNQSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 574.72, ALogP 4, HBA 6, HBD 5, PSA 128.12, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IXMOCJVKYIUCEJ-BANMPPSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 560.69, ALogP 4.21, HBA 6, HBD 5, PSA 128.12, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: AXEUVBCBVIQZCZ-BANMPPSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 560.69, ALogP 4.21, HBA 6, HBD 5, PSA 128.12, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCc1cnc2ccccc2n1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZWXKJPWCTLAHDP-GMHIYEQCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 610.76, ALogP 4.84, HBA 7, HBD 4, PSA 133.67, QED 0.19
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@@H]1C[C@@H]1CN1CCN(c2ncccn2)CC1
InChIKey: KNTNKMFODKUWSB-CVEARBPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Compound was tested for binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.5, ALogP 1.08, HBA 7, HBD 0, PSA 86.71, QED 0.72
Compound (SMILES): CC(C)N(C=O)C1CCCCC1
InChIKey: ZDNXEEKXUQSHTM-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 169.27, ALogP 2.19, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCCN(C=O)C1CCCCC1
InChIKey: HWFIBRXIRGWMDC-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 169.27, ALogP 2.19, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC
InChIKey: YCCPYTPBHUIHGW-HZPDHXFCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.46, ALogP 4.33, HBA 7, HBD 0, PSA 64.61, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C/C=C/c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: INMQYOIMKNCOOR-KXUOSNPDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 698.91, ALogP 5.34, HBA 6, HBD 5, PSA 159.85, QED 0.12
Compound (SMILES): C#CCNCc1cc2cc(O)ccc2n1C
InChIKey: RPMHQMCNBGJITH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.27, ALogP 1.61, HBA 3, HBD 2, PSA 37.19, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SDCLQZSZNIDDCP-YTTGMZPUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 520.72, ALogP 6.55, HBA 4, HBD 1, PSA 48.47, QED 0.29
Compound (SMILES): CC(=O)c1c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)ccc2c1OCO2
InChIKey: LDBREVXSXRQLLE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.91, ALogP 3.68, HBA 9, HBD 2, PSA 136.83, QED 0.51
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: VGEREEWJJVICBM-UHFFFAOYSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki = 32280 nM (pChEMBL 4.489999771118164)
Descriptors: MW 274.27, ALogP 2.32, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): COc1ccc(/C(S)=N/c2ccccc2Cl)cc1OC1CCCC1
InChIKey: TZJUMNXKWAGZNN-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.89, ALogP 5.68, HBA 3, HBD 1, PSA 30.82, QED 0.42
Compound (SMILES): C[C@@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: DOBNVUFHFMVMDB-HNAYVOBHSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2Cl)cc1OC(C)=O
InChIKey: WEUHTMKWRHOLRG-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 319.74, ALogP 3.53, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCO)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: CYSCZLHRANPFKC-OREIJAAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 604.74, ALogP 3.88, HBA 7, HBD 5, PSA 137.35, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCS(=O)(=O)CC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: OSOKTVMDIQSICA-RDARKOCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 721.92, ALogP 3.62, HBA 9, HBD 4, PSA 154.5, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CC[S+]([O-])CC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: XLZPJKXMTIWXCM-RDARKOCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro enzyme inhibitory activity against HIV-1 protease.
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 705.92, ALogP 3.95, HBA 8, HBD 4, PSA 143.42, QED 0.18
Compound (SMILES): CCCNC=O
InChIKey: SUUDTPGCUKBECW-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 87.12, ALogP 0.14, HBA 1, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(OC)c1
InChIKey: GRYXLLNIHXLZBP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 482.93, ALogP 3.64, HBA 9, HBD 2, PSA 143.55, QED 0.52
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCCO
InChIKey: WCDWBPCFGJXFJZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 214.18, ALogP -1.1, HBA 6, HBD 2, PSA 110.29, QED 0.48
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1noc(C)c1Cl)OCO2
InChIKey: FUWNXAGLKRZJPK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 454.91, ALogP 3.96, HBA 8, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): CC(C)NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12
InChIKey: GIYPKHZBUPLPHG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 430.6, ALogP 4.57, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cccc(O)c2)c1Br
InChIKey: KSQKEFQVXCELPS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 458.32, ALogP 3.57, HBA 7, HBD 3, PSA 121.53, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: NTMHYERDLBOXCG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.34, ALogP 4.17, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: JWLWWTTYSPSXMJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 456.34, ALogP 4.17, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: UZIUERPVGXNKKW-SANMLTNESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 464.61, ALogP 5.19, HBA 4, HBD 2, PSA 57.26, QED 0.4
Compound (SMILES): COc1ccc(N2C[C@H](CN3CCC(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
InChIKey: WHWAQIXJBVSLHR-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]SKF-10047
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.47, ALogP 3.63, HBA 6, HBD 0, PSA 60.47, QED 0.75
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: DOBNVUFHFMVMDB-BEFAXECRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): C[C@H](NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21)C(N)=O
InChIKey: ALCQOLFKKNMFCB-CFMCSPIPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.49, ALogP -1.23, HBA 10, HBD 3, PSA 151.61, QED 0.46
Compound (SMILES): O=CNCC1CCCCC1
InChIKey: IOPSSIBZIWXMMU-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 141.21, ALogP 1.31, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(CNC(=O)CNC(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIKey: VDTBOCPUUHVNLA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (TXA2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 3.66, HBA 3, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC(C)c1ccc2c(CCC/C=N/NC(=O)Nc3ccc(Cl)cc3)cc(C(=O)[O-])c-2cc1.[Na+]
InChIKey: KCUSJMHAPDMEOT-RRIBZKRYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.95, ALogP 6.4, HBA 3, HBD 3, PSA 90.79, QED 0.21
Compound (SMILES): Cc1ccc(C)c(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1
InChIKey: UMEIPNHTSHCQOX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 424.93, ALogP 4.54, HBA 6, HBD 1, PSA 89.27, QED 0.59
Compound (SMILES): Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIKey: CVKQSYMFVKELBA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 424.93, ALogP 4.54, HBA 6, HBD 1, PSA 89.27, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: XJFPFBBCTYGHMH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.34, ALogP 4.17, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIKey: SKSAMLPLLXHKDC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 404.51, ALogP 4.2, HBA 6, HBD 1, PSA 89.27, QED 0.62
Compound (SMILES): COc1cccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1
InChIKey: JLOVRXYLWREQNE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.9, ALogP 3.93, HBA 7, HBD 1, PSA 98.5, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC
InChIKey: WFWCXZPAPUKWOC-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): O=C1CC(c2nnn[nH]2)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21
InChIKey: LGLNPUXSMUAKSS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 479.5, ALogP 4.61, HBA 8, HBD 1, PSA 112.11, QED 0.36
Compound (SMILES): Cc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: JGJJUDPFPXBWNF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.9, ALogP 3.79, HBA 8, HBD 2, PSA 119.76, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: VMJXZFSOFQSBSI-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 470.66, ALogP 5.52, HBA 4, HBD 2, PSA 71.25, QED 0.5
Compound (SMILES): O=C1C[C@H](O)CC(CCc2c(O)cc(Cl)cc2Cl)O1
InChIKey: OJDJKUIUYOLVND-VEDVMXKPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.16, ALogP 2.7, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: BGVMHOXNOKQCIL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.49, ALogP 3.89, HBA 6, HBD 1, PSA 89.27, QED 0.65
Compound (SMILES): O=C1N(c2ccc3c(c2)OCO3)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: HGEISTYOCIKPRC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for its inhibitory activity against human Serine protease chymase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 326.26, ALogP 2.71, HBA 6, HBD 0, PSA 77.54, QED 0.84
Compound (SMILES): O=C1N(Cc2ccc3c(c2)OCO3)C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: JGFZRSBSYGIRSR-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for its inhibitory activity against human Serine protease chymase
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 354.32, ALogP 2.7, HBA 6, HBD 0, PSA 77.54, QED 0.84
Compound (SMILES): CC(C)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)NC2CCCCC2)CC1
InChIKey: KULZXADAJUBWTD-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.66, ALogP 5.49, HBA 4, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)cc1OC1CCCC1
InChIKey: IOHIGXZNGBFEFK-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.26, ALogP 4.21, HBA 4, HBD 1, PSA 74.5, QED 0.61