lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2Oc3cc(-c4oc5c(C/C=C(\C)CCC=C(C)C)c(O)cc(O)c5c(=O)c4O)ccc3OC2CO)ccc1O
InChIKey: MLWNTYYGBNTWKM-UFWORHAWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 616.66, ALogP 6.4, HBA 10, HBD 5, PSA 159.05, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CNC=O
InChIKey: SRXTZSLIJDIGDB-OBBCHVIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 628.77, ALogP 1.5, HBA 8, HBD 7, PSA 194.77, QED 0.14
Compound (SMILES): CCOc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: SHUIJWVREWGXKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.37, ALogP 3.23, HBA 6, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): O=C(O)CNS(=O)(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: KVSMAEIRQYWONA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.35, ALogP 1.3, HBA 4, HBD 3, PSA 112.57, QED 0.74
Compound (SMILES): CC(C)CC(NC(=O)C(CC(C)C)OP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)O
InChIKey: WPUXZWKBJRFUJC-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.48, ALogP 3.1, HBA 6, HBD 4, PSA 151.26, QED 0.32
Compound (SMILES): CC(C)CC(OP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: MHNXJGAJYWTHAD-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 430.39, ALogP 2.08, HBA 6, HBD 4, PSA 151.26, QED 0.39
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: LEAKDRUEDMNHQD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 508.94, ALogP 4.37, HBA 5, HBD 2, PSA 100.1, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)c1ccc(COC(COCc2ccc(OC)cc2)Cn2ccnc2)cc1
InChIKey: IPEQXMFAYZQNNA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 465.59, ALogP 4.57, HBA 6, HBD 0, PSA 65.82, QED 0.35
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: HEYAZUXLNMRUEK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 423.51, ALogP 3.4, HBA 6, HBD 0, PSA 65.82, QED 0.47
Compound (SMILES): CC(C)CC(NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: LSBJYKCMZGPGPG-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.51, ALogP 2.87, HBA 5, HBD 5, PSA 154.06, QED 0.26
Compound (SMILES): CN(C)c1ccccc1CC(=O)N1CC2C(=O)CSC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: IEUUCAURFSXHRZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on rat brain membranes.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470.64, ALogP 4.63, HBA 4, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): COc1ccccc1[C@H](SC)C(=O)N1CC2C(=O)CSC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: QKCSLNKBSSSWLN-CXTIUDGFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on rat brain membranes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.69, ALogP 5.43, HBA 5, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2ccccc2c1
InChIKey: KIOMQCWJCSCFPX-QWAKEFERSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 555.64, ALogP -0.97, HBA 7, HBD 9, PSA 237.4, QED 0.05
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(C(=O)NC(C)C)c2[C@H]1C
InChIKey: DTWWPOHOAKPMBW-LPHOPBHVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.52, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C(=O)NC(C)C)c2[C@@H]1C
InChIKey: DTWWPOHOAKPMBW-VQIMIIECSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 330.52, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCCOC(=O)c1ccc(COC(COCc2ccc(OC)cc2)Cn2ccnc2)cc1
InChIKey: ZSCWBXSSDLNENA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.52, ALogP 4.26, HBA 7, HBD 0, PSA 71.81, QED 0.37
Compound (SMILES): COC(=O)c1ccc(COC(COCc2ccc(OC)cc2)Cn2ccnc2)cc1
InChIKey: PILDMFCWPITQHB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.47, ALogP 3.48, HBA 7, HBD 0, PSA 71.81, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3ccc[nH]c-3n2)c(OC)c1
InChIKey: XQRDAEMFUZSXOO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cyclic GMP sensitive phosphodiesterase PDE 2 of guinea pig ventricle
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 255.28, ALogP 2.59, HBA 4, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-]
InChIKey: GEXRPFUOLASCKI-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 626.76, ALogP 3.06, HBA 8, HBD 6, PSA 214.43, QED 0.1
Compound (SMILES): C[C@@H]1CO[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: KTWUOCBXSLEVFU-RDUBVWNMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 625.81, ALogP 3.81, HBA 7, HBD 5, PSA 154.67, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CC(C)(C)C(=O)O1
InChIKey: DKBHUEXIOKTNTL-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 653.82, ALogP 3.73, HBA 8, HBD 5, PSA 171.74, QED 0.2
Compound (SMILES): CCNC(=O)c1ccc(COC(COCc2ccc(OC)cc2)Cn2ccnc2)cc1
InChIKey: PPSVMAMUILERJT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 423.51, ALogP 3.44, HBA 6, HBD 1, PSA 74.61, QED 0.48
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(N)=O)cc2)cc1
InChIKey: NEHYSCKOVZXSOM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 395.46, ALogP 2.79, HBA 6, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): CC(C)CC(OP(=O)(O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: KUUHEZDFPLMXFM-KVZIAJEVSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 486.5, ALogP 3.49, HBA 6, HBD 4, PSA 151.26, QED 0.31
Compound (SMILES): Cc1nc2c(s1)C(=O)C=C(Nc1ccccc1)C2=O
InChIKey: VZPGJVVDMFSGJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.31, ALogP 2.83, HBA 5, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): Cc1nc2c(s1)C(=O)C=C(Nc1ccc(Cl)cc1)C2=O
InChIKey: CKHZIQDSUZUTDH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.76, ALogP 3.48, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(C(C)=O)c2[C@H]1C
InChIKey: XNWAWODVOOTTKE-KSSFIOAISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 287.45, ALogP 4.43, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(C(C)=O)c2[C@@H]1C
InChIKey: XNWAWODVOOTTKE-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 287.45, ALogP 4.43, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(C(=O)c3ccccc3)c2[C@H]1C
InChIKey: HOZLVWGBFHBKCK-AVRDEDQJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 349.52, ALogP 5.46, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(OC)c2[C@@H]1C
InChIKey: HVMJOCQDRCRUSG-GDBMZVCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(C(=O)OC)c2[C@H]1C
InChIKey: ZXWIDAPGUOZUDB-YOEHRIQHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 303.45, ALogP 4.01, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC(C)(C)NCC(O)CON=C1CCCC1.O=C(O)C(=O)O
InChIKey: CIAOCQBRDGGJIS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 228.34, ALogP 1.68, HBA 4, HBD 2, PSA 53.85, QED 0.7
Compound (SMILES): OCc1ccc(O)c(O)c1
InChIKey: PCYGLFXKCBFGPC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 140.14, ALogP 0.59, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): CC(C)C(=NOCC(O)CNC(C)(C)C)C(C)C.O=C(O)C(=O)O
InChIKey: WBXJLOIKDDXKRT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 258.41, ALogP 2.42, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): Cc1nc2c(s1)C(=O)C=C(Nc1ccc(F)cc1)C2=O
InChIKey: CXCRSXVWTPUISS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.3, ALogP 2.97, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): C[C@@H](N)[C@@H](C)c1c[nH]cn1
InChIKey: QQTWSOMOTYJIQP-PHDIDXHHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against Histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 139.2, ALogP 0.86, HBA 2, HBD 2, PSA 54.7, QED 0.64
Compound (SMILES): CC(C)CC(OP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: HSWSWKJPNLFDDR-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 520.52, ALogP 3.69, HBA 6, HBD 4, PSA 151.26, QED 0.29
Compound (SMILES): CC(C)CC(NP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: PREBTZMCCRSQJI-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 0.06761 nM (pChEMBL 10.170000076293945)
Descriptors: MW 519.54, ALogP 3.26, HBA 5, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCC(F)F)cccc2s1
InChIKey: JLAHIRHKOIBLKL-GHRIWEEISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.65, ALogP 8.69, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)CCc1cccc2ccccc12
InChIKey: CCYAZQNUNYWFGW-IAXKEJLGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 589.72, ALogP -1, HBA 7, HBD 9, PSA 245.24, QED 0.04
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)CCc1ccccc1
InChIKey: YXKJHLAKPSDFQW-ZVAWYAOSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 539.66, ALogP -2.37, HBA 7, HBD 8, PSA 247.74, QED 0.04
Compound (SMILES): CC(C)CC(NP(=O)(O)O)C(N)=O
InChIKey: LHNDGZQCKJAVRF-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.17, ALogP -0.43, HBA 2, HBD 4, PSA 112.65, QED 0.46
Compound (SMILES): CC(C)CC(NC(=O)C(CC(C)C)NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)O
InChIKey: ASUDVBNLLSQCDJ-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 471.49, ALogP 2.68, HBA 5, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): CC(C)CC(NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: DVNAMUNBHDIPLR-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 429.41, ALogP 1.65, HBA 5, HBD 5, PSA 154.06, QED 0.33
Compound (SMILES): S=C(NCCc1ccccc1Cl)Nc1ccc(Br)cn1
InChIKey: HMOKOLAZSNFEDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.7, ALogP 4.03, HBA 2, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: DCXUDJFLTXEABV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.97, ALogP 5.18, HBA 6, HBD 1, PSA 55.63, QED 0.24
Compound (SMILES): CCSc1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: PCYWYCYVYPEYJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 403.94, ALogP 3.76, HBA 7, HBD 0, PSA 56.07, QED 0.35
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3cc(C4CCCCC4)sc3CN[C@H]1CC2
InChIKey: AWCWQIFJWRNJCA-HRAATJIYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.5, ALogP 4.76, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-PBHICJAKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H]1CC[C@H](CCCC(C)(C)C)CC1
InChIKey: XJGMHNHWSJSMPH-YXIAPDDASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.66, ALogP 5.03, HBA 3, HBD 3, PSA 75.35, QED 0.4
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)Cc1cccc(CCCC(C)(C)C)c1
InChIKey: PSCIJGUZCLZPTI-COPCDDAFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.61, ALogP 4.23, HBA 3, HBD 3, PSA 75.35, QED 0.47
Compound (SMILES): Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1
InChIKey: HDDNYFLPWFSBLN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.38, ALogP 3.09, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: PYSDZJJHPGCOLF-QUFQHBKWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1421.74
Compound (SMILES): CN(C)CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: SAHUJKSUCNABEA-IRLDBZIGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.55, ALogP 2.21, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): CCCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: SPWVECRQDUMETQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 310.35, ALogP 3.61, HBA 4, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: WRDBDBHZQFTGKU-UYHYEMQQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 581.55
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]21
InChIKey: OLPQNRLJYOGSGV-WMLDXEAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human adrenergic receptor subtype Alpha-1A adrenergic receptor using [3H]prazosin as radioligand
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccncc54)c3=O)C[C@@H]21
InChIKey: ABSHIKAJJIGDIR-KBXCAEBGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): Nc1cccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)c1
InChIKey: BFZAPHQNEMKJIT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.53, ALogP 5.5, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(Cc1ccccc1)c2O
InChIKey: ASLVBISTDOYLLH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte elastase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 314.34, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.61
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Binding affinity to chicken 6-His tagged c-Src expressed in Escherichia coli Bl21 (DE3) assessed as dissociation constant
Measurement: Kd = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): N#Cc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: HBTXMEWTLQYGBO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of binding of [3H]WIN-35 428 to (DAT) dopamine transporter in rat striatum
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.51, ALogP 5.03, HBA 3, HBD 1, PSA 45.05, QED 0.65
Compound (SMILES): CCCCCCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: WRGWXGCPDRRZSK-RELWKKBWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.78, ALogP 10, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: OUHBUMDSRWMXGE-GZTJUZNOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.52, ALogP 7.23, HBA 3, HBD 1, PSA 59.67, QED 0.42
Compound (SMILES): Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F
InChIKey: HSBKFSPNDWWPSL-VDTYLAMSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro antiviral activity against HIV-1 Reverse transcriptase wild type
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 227.19, ALogP -0.59, HBA 6, HBD 2, PSA 90.37, QED 0.66
Compound (SMILES): CSC1=C2CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CCC1=O
InChIKey: BZYIICZUVPPSEB-YGHRKMAYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 332.51, ALogP 4.78, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): COCSC1=C2CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CCC1=O
InChIKey: MLLXVMVHPAUKOD-LDBSQGNDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.54, ALogP 4.75, HBA 4, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1
InChIKey: NPUZIGSOEWMFKK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.14, ALogP 3.61, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C)c54)c3=O)C[C@@H]21
InChIKey: WILFKKPCOOPYST-QFBILLFUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.59, ALogP 3.88, HBA 6, HBD 1, PSA 67.33, QED 0.5
Compound (SMILES): Cc1cc(-c2ccccc2C(F)(F)F)ccc1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: ZCUUOTWJAFUKOO-UYHYEMQQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 570.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCN=C(N)N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1
InChIKey: PWYGSXOUWVCCBD-NMYOCXSSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 637.66
Compound (SMILES): CN(C)CCCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: SWJCUTZYGHVHSE-GGAORHGYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 511.58, ALogP 2.6, HBA 7, HBD 2, PSA 125.48, QED 0.33
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cnccc54)c3=O)C[C@@H]21
InChIKey: DTGRVNYCCXSWCG-KBXCAEBGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c1ccc(Cc1ccccc1)c2O
InChIKey: ZSGODHJXXNFJIM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.34, ALogP 3.46, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CSc1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: BVHIFJRLYQEDHK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.91, ALogP 3.36, HBA 7, HBD 0, PSA 56.07, QED 0.38
Compound (SMILES): COc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: IVJJWTNIJPGFIV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of binding of [3H]WIN-35 428 to (DAT) dopamine transporter in rat striatum
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 387.52, ALogP 5.16, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): Fc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YKONJESBVFRUPH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was evaluated by measuring the inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat brain tissue
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 402.56, ALogP 5.46, HBA 2, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
InChIKey: HDGYNNANHOVHIN-LFIBNONCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.62, ALogP 8.3, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCCF)cccc2s1
InChIKey: MFAMOXYOFZHOGZ-NBVRZTHBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.66, ALogP 8.39, HBA 3, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H]1CCC[C@H](CCCC(C)(C)C)C1
InChIKey: OLROJEPCNCXVOH-YXIAPDDASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.66, ALogP 5.03, HBA 3, HBD 3, PSA 75.35, QED 0.4
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC1CCCC(CCCC(C)(C)C)C1
InChIKey: OLROJEPCNCXVOH-XGQIVCTBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro binding affinity was tested against purified human renin at pH 7.2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.66, ALogP 5.03, HBA 3, HBD 3, PSA 75.35, QED 0.4
Compound (SMILES): C[C@]12CCC(=O)C(S)=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: NRLOVPYZRGODHH-AOFAECLASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 316.47, ALogP 4.27, HBA 3, HBD 1, PSA 34.14, QED 0.53
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1
InChIKey: WBQRCGOPXCKCJE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.38, ALogP 1.07, HBA 5, HBD 3, PSA 121.8, QED 0.64
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C#N)c54)c3=O)C[C@@H]21
InChIKey: YXDRSHNCFCDNEE-QFBILLFUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): O=C1OCCN(C(=O)OCc2ccccc2)[C@@H]1CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-].[Na+]
InChIKey: WKMRDOSVSJSXMC-FDOHDBATSA-M
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.46, ALogP 2.37, HBA 6, HBD 1, PSA 113.45, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: UVTBTDBVLXWQSR-TYCQRAKYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1361.68
Compound (SMILES): CSCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: YUMNOBGQRZWHPR-HMRYRWBASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1345.71
Compound (SMILES): O=[N+]([O-])c1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: UEFZKRWCBHMIDQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of binding of [3H]WIN-35 428 to (DAT) dopamine transporter in rat striatum
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.49, ALogP 5.06, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): O=C(CNC(=O)CNC(=O)OCc1ccccc1)NO
InChIKey: OAJZZOPCORHONA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 281.27, ALogP -0.47, HBA 5, HBD 4, PSA 116.76, QED 0.42
Compound (SMILES): CC(C)CC(CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIKey: ORCAYNFJASFGSA-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.4, ALogP 2, HBA 5, HBD 4, PSA 142.03, QED 0.41
Compound (SMILES): CC(C)CC(CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: MUHJKRRZVJSPQN-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 504.52, ALogP 3.62, HBA 5, HBD 4, PSA 142.03, QED 0.31
Compound (SMILES): CCCCCCP(=O)(O)OC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: KTOWNQPJNAMSSU-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 479.56, ALogP 4.14, HBA 4, HBD 4, PSA 120.52, QED 0.24
Compound (SMILES): CC(C)CC(NC(CCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KQPRMZYDPFHZCD-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 699.81, ALogP 3.78, HBA 7, HBD 7, PSA 198.95, QED 0.08
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: SUQPOPKIMCQUGX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 362.41, ALogP 1.62, HBA 4, HBD 3, PSA 112.57, QED 0.66
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIKey: TZBCYTGWIAQDKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 258.3, ALogP 0.12, HBA 4, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): CCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIKey: MUSZNTFYBZBCCZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE) at 62 uM concentration
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 312.32, ALogP 2.97, HBA 5, HBD 2, PSA 83.83, QED 0.78
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(OC)c54)c3=O)C[C@@H]21
InChIKey: VDWLXTZJSKQKLN-MAUKXSAKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 477.59, ALogP 3.58, HBA 7, HBD 1, PSA 76.56, QED 0.48
Compound (SMILES): CC(=O)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O
InChIKey: RRSKFHKTSRMAPO-YPMHNXCESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 334.33, ALogP 0.4, HBA 4, HBD 3, PSA 124.01, QED 0.69
Compound (SMILES): O=C(N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O)c1ccccn1
InChIKey: KZZSJLWJYRINJL-ZBFHGGJFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.39, ALogP 1.09, HBA 5, HBD 3, PSA 136.9, QED 0.64
Compound (SMILES): O=C(N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O)c1cccnc1
InChIKey: AQLXTQQUKIIROM-ZBFHGGJFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 397.39, ALogP 1.09, HBA 5, HBD 3, PSA 136.9, QED 0.64
Compound (SMILES): O=C(NC(Cc1ccccc1)c1cccnc1)C(c1ccccc1)c1ccccc1
InChIKey: RTOXFKJFUNKHEG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.5, ALogP 5.31, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): O=C(NC(Cc1ccccc1)c1ccncc1)C(c1ccccc1)c1ccccc1
InChIKey: PSQBVURGKZTXKO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.5, ALogP 5.31, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): O=C(NC(Cc1ccncc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: JDXJULMQEJVISM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 392.5, ALogP 5.31, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CC(C)CC(CP(=O)(O)CNC(=O)OCc1ccccc1)C(N)=O
InChIKey: YFMGJHQYVKSSNX-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.36, ALogP 2.29, HBA 4, HBD 3, PSA 118.72, QED 0.59
Compound (SMILES): CCCCCCP(=O)(O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: LANGUDIQFDAOQB-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 478.57, ALogP 3.71, HBA 3, HBD 5, PSA 123.32, QED 0.21
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(NOC(=O)Cc2ccccc2)cc1
InChIKey: VKBFAKRQIABHAG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.38, ALogP 1.16, HBA 6, HBD 3, PSA 121.8, QED 0.6
Compound (SMILES): COc1ccccc1[C@H](C)C(=O)N1C[C@@H]2[C@H](C1)C(c1ccccc1)(c1ccccc1)CC[C@@]2(O)c1ccccc1OC
InChIKey: CCIWVEMVBWEMCY-RCFOMQFPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on rat brain membranes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 561.72, ALogP 6.55, HBA 4, HBD 1, PSA 59, QED 0.28
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccccc1NC(=O)c1ccccc1
InChIKey: ZZWJCNLHOURUPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 334.35, ALogP 1.3, HBA 4, HBD 3, PSA 112.57, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)c1c(ccc(Cc3ccccc3)c1O)C2=O
InChIKey: FCAYXICZJCDYIK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 344.37, ALogP 3.77, HBA 4, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): COc1cccc2c1C(=O)c1c(ccc(CC(C)C)c1O)C2=O
InChIKey: XZQGIFIIFDCRPF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.35, ALogP 3.37, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): O=C(O)[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)NCc1ccccc1
InChIKey: OWXIYHKSRFSEKZ-AEFFLSMTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.42, ALogP 2.05, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CC(C)CC(NP(=O)(O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: XHDKBRXIGMXIDI-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 358.33, ALogP 0.9, HBA 3, HBD 5, PSA 135.96, QED 0.41
Compound (SMILES): C/C(=C(/F)C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: XBEQADTVYAUNQN-HAHDFKILSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.35
Compound (SMILES): CCCCOc1c(-c2cccc3cc(/C(C)=C(\F)C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: AHLAAPXBKCKDHE-BWAHOGKJSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.57, ALogP 8.31, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): C[C@]12CCC(=O)C(S)=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: KIUNBUZCKHWNHF-FWMAMRLESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.48, ALogP 4.34, HBA 3, HBD 1, PSA 34.14, QED 0.67
Compound (SMILES): CC(C)CC(NC(=O)NNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: CQMKAHMFMRHPAY-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 338.36, ALogP 1.05, HBA 5, HBD 5, PSA 128.79, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(COCC(Cn2ccnc2)OCc2ccc(OC)cc2)cc1
InChIKey: HLMWGRWOEPJLJP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against intact human platelet TXA2 formation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 424.5, ALogP 3.87, HBA 7, HBD 0, PSA 71.81, QED 0.41
Compound (SMILES): N=C(N)NCCCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1
InChIKey: RBCKGMDFAAHELJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 457.58, ALogP 2.96, HBA 3, HBD 5, PSA 120.1, QED 0.17