lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccncc1)NC(=O)OC(C)(C)C
InChIKey: HFYNRTHTPCWYOT-CXSMSNRLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 544.69, ALogP 2.96, HBA 8, HBD 5, PSA 142.04, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc2ncccc2c1)NC(=O)OC(C)(C)C
InChIKey: SCFUZBGSNDDHBF-QUAHOIDUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 594.75, ALogP 4.12, HBA 8, HBD 5, PSA 142.04, QED 0.21
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCc2cn(-c3nccs3)c3ccccc23)CC1
InChIKey: LXHSLLXNGYZVEX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.62, ALogP 5.93, HBA 5, HBD 0, PSA 30.29, QED 0.35
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QHKXZDFWYMKYHX-UWDQQESISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.61, ALogP 5.15, HBA 5, HBD 3, PSA 76.66, QED 0.38
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(N(C)C)cc2)CC1
InChIKey: PNQCADZPOYCSOB-NLJOTIRTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 483.68, ALogP 4.31, HBA 5, HBD 3, PSA 70.67, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCc4ccccc43)c2)CC1
InChIKey: CBLUNKVNKSMVMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.6, ALogP 5, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C=O)c(F)c1
InChIKey: COGVBHVZHBWJJJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.63, ALogP 5.28, HBA 7, HBD 1, PSA 107.36, QED 0.25
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: DKQSFOJXTNEPGS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.44, ALogP 2.37, HBA 3, HBD 1, PSA 83.71, QED 0.89
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: SBGARRIJYRXRBJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.42, ALogP 3.18, HBA 4, HBD 0, PSA 83.76, QED 0.61
Compound (SMILES): Nc1ccc2nc3c(c(N)c2c1)CCCC3
InChIKey: QJJKZOSVUGJCLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 213.28, ALogP 2.28, HBA 3, HBD 2, PSA 64.93, QED 0.66
Compound (SMILES): COc1ccc2c(N)c3c(nc2c1)CCCC3
InChIKey: GCTSJRRFEWSVAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 228.29, ALogP 2.7, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(I)cc1
InChIKey: DAGJHZONMYFRMK-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 523.4, ALogP 3.35, HBA 5, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): COc1ccc2c(c1)Cc1c-2nc2ccccc2c1N
InChIKey: LNGUQVVMEJQZNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 262.31, ALogP 3.4, HBA 3, HBD 1, PSA 48.14, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: FYIDHFRPPMSWNW-FLVLSHQESA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.81, ALogP 3.24, HBA 2, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: CSVPVXZWSSCWON-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.83, ALogP 3.15, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OC)c(F)c1
InChIKey: ZORZSJOQGGWNQG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 559.66, ALogP 5.25, HBA 8, HBD 1, PSA 116.59, QED 0.24
Compound (SMILES): O=C1Cc2c(cccc2OCCNCc2ccccc2)N1
InChIKey: CVWQKEFTSSJDLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell membranes
Measurement: Ki = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 282.34, ALogP 2.35, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OC)c(Cl)c1
InChIKey: AWIVWBRKOUQKEI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 576.12, ALogP 5.77, HBA 8, HBD 1, PSA 116.59, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CN2
InChIKey: OFRVVOZORYSDMF-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 270.33, ALogP 2.35, HBA 4, HBD 3, PSA 53.52, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: DYWYWIOQKKRAST-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OC)c(Br)c1
InChIKey: SKPAGJONYMKFEL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 620.57, ALogP 5.88, HBA 8, HBD 1, PSA 116.59, QED 0.2
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)cn1
InChIKey: CJYLMYWVSLAUFF-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 568.44, ALogP 2.64, HBA 7, HBD 4, PSA 126.57, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(I)cc1
InChIKey: JKCIKWIXDFDPQX-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 553.42, ALogP 3.06, HBA 6, HBD 3, PSA 100.55, QED 0.25
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2
InChIKey: QFMUIHJMDMGJAY-UNMCSNQZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.93, ALogP 3.85, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: QICZZHYHFUWNOS-WRALFONMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 5909 nM (pChEMBL 5.230000019073486)
Descriptors: MW 475.05, ALogP 4.9, HBA 4, HBD 3, PSA 67.43, QED 0.45
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)Nc3ccc(F)cc3)c2)CC1
InChIKey: OMZXMEGRZKDGGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.55, ALogP 5.19, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2c[nH]c3nc(N)nc(O)c23)c1
InChIKey: ICYHWLGVKBLKBO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 329.36, ALogP 1.9, HBA 7, HBD 3, PSA 109.52, QED 0.66
Compound (SMILES): O=C1Cc2c(OCCNCc3cccs3)ccc(F)c2N1
InChIKey: JRUPYTLRKHUREA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 306.36, ALogP 2.55, HBA 4, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C1Cc2c(OCCNCc3cccc(-c4ccccc4)c3)ccc(F)c2N1
InChIKey: SUNPULXJCJNRPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 376.43, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): CCCN1CCCC(c2cccc(OC(=O)NC(C)C)c2)C1
InChIKey: TWWXDKNSBLIIEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human blood
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.43, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: SBJQLCPBPIRNBV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.86, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1cccc2c1Cc1c-2nc2ccccc2c1N
InChIKey: UOXICDLLJJDAID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 262.31, ALogP 3.4, HBA 3, HBD 1, PSA 48.14, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: XAYVDLPTLRMFNY-INIZCTEOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 315.8, ALogP 2.76, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Brc1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BOHJXJITJCIDSE-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against histamine H3-receptor in an assay with K+-evoked depolarisation-induced release of [3H]histamine of synaptosomes of rat cerebral cortex
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.28, ALogP 4.91, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)c1ccccc1
InChIKey: CIHKEEALDXBGPE-HNNXBMFYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.77, ALogP 2.84, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OC)c(C)c1
InChIKey: URKJCNULDSMMIW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 555.7, ALogP 5.42, HBA 8, HBD 1, PSA 116.59, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VYUJEBMBEWTQDD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.44, ALogP 3.28, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: VRJCMPOFDHVQQI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.31, ALogP 4.03, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: JYBCTNZEOLJGAZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.41, ALogP 3.41, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CC[C@H]1CC[C@@](c2cccc(OCOC)c2)(N2CCN(c3ccccc3)CC2)CC1
InChIKey: GYSQRVWRFNKEEX-HNACLESGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: The compound was tested for the binding affinity against Neuropeptide Y receptor type 1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 408.59, ALogP 5.29, HBA 4, HBD 0, PSA 24.94, QED 0.58
Compound (SMILES): Nc1c2c(nc3cc(F)ccc13)-c1ccccc1C2
InChIKey: ZUCMSNAIYTWNMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 250.28, ALogP 3.53, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): COc1cc(N(C)Cc2c[nH]c3nc(N)nc(O)c23)cc(OC)c1OC
InChIKey: SYEFVJGLOMHTOL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.39, ALogP 1.91, HBA 8, HBD 3, PSA 118.75, QED 0.61
Compound (SMILES): CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1Br
InChIKey: VCEBXZBLTUKCPY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Compound was tested for the inhibition of angiotensin II AT2 receptor by displacement of [125I]- Ang II to rat adrenal cortical microsomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.33, ALogP 5.85, HBA 6, HBD 2, PSA 109.58, QED 0.25
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(-c4ccccc4)cc3)ccc(F)c2N1
InChIKey: PLXCESBDIJXCGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 376.43, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C1Cc2c(OCCNCc3ccccc3)ccc(F)c2N1
InChIKey: OSMFCZGZJMRMAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 300.33, ALogP 2.49, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): c1ccc2c(c1)COC21CCNCC1
InChIKey: BYOIMOJOKVUNTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 189.26, ALogP 1.8, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: RDWAPDPFQGDCTQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.86, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CC(Cc1c[nH]c2ccc(F)cc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)OCc1ccccc1)c1ccccc1
InChIKey: YJPOMYQXJAUYRF-AFZAWMLNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 2649 nM (pChEMBL 5.579999923706055)
Descriptors: MW 722.86, ALogP 6.66, HBA 6, HBD 4, PSA 138.62, QED 0.11
Compound (SMILES): COc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: DYRDLGSOGTZXBW-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 359.85, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FLZFAAGAFALZLY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 368.86, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)c1
InChIKey: UYUNLVQVIOTTRZ-SFHVURJKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 359.85, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: LKABSTSSAOAMPA-SFHVURJKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.85, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CC(C)c1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: UKJZJVXQQWGKEN-FQEVSTJZSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.91, ALogP 4.28, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: PWGZYHRGJTUGFE-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against histamine H3-receptor in an assay with K+-evoked depolarisation-induced release of [3H]histamine of synaptosomes of rat cerebral cortex
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.38, ALogP 5.17, HBA 2, HBD 1, PSA 37.91, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FAGRIRVULCVADH-IZVAWUQISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 871.39, ALogP 4, HBA 8, HBD 9, PSA 266.7, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cc2cc(O)ccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ACWHYMXOCYJYPG-IZVAWUQISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 852.95, ALogP 3.05, HBA 9, HBD 10, PSA 286.93, QED 0.05
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: FUZFRHWMRFPIQH-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against histamine H3-receptor in an assay with K+-evoked depolarisation-induced release of [3H]histamine of synaptosomes of rat cerebral cortex
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CCC(O)C[C@@H](O)CC(=O)O)C21
InChIKey: BOZILQFLQYBIIY-SSWMONTKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability of compound to inhibit the activity of 3-hydroxy-3-methylglutarylcoenzyme A(HMGR) reductase in rat liver microsomes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.54, ALogP 3.47, HBA 5, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(O)C[C@@H](O)CC(=O)O)C12
InChIKey: ROBLJKDXALYRTO-BBLPIHAXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability of compound to inhibit the activity of 3-hydroxy-3-methylglutarylcoenzyme A(HMGR) reductase in rat liver microsomes
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 424.58, ALogP 3.8, HBA 5, HBD 3, PSA 104.06, QED 0.36
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IEAOMUBPJVXBAO-ZXLOHXMUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 934.04, ALogP 2.78, HBA 11, HBD 8, PSA 305.72, QED 0.03
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(Cl)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NGZDIVOPWAXHJL-ZXLOHXMUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 872.42, ALogP 4.26, HBA 8, HBD 7, PSA 242.12, QED 0.05
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)-c1ccccc1C2
InChIKey: WEQZCSNAHHSINY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 266.73, ALogP 4.04, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): Nc1ccc2c(N)c3c(nc2c1)-c1ccccc1C3
InChIKey: MOKARVBAJFZNLV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 247.3, ALogP 2.97, HBA 3, HBD 2, PSA 64.93, QED 0.47
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](O/C=C/C(=O)c4ccccc4)[C@@H](O)[C@H]3O)c(Cl)c2c1
InChIKey: ZFCSVSGGFIXGSB-DQTLGYDPSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.92, ALogP 3.54, HBA 9, HBD 2, PSA 115.93, QED 0.24
Compound (SMILES): COc1cc(OC)cc(N(C)Cc2c[nH]c3nc(N)nc(O)c23)c1
InChIKey: OCXYEJHNXDBUPU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 329.36, ALogP 1.9, HBA 7, HBD 3, PSA 109.52, QED 0.66
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: LGYKPDHARJMLQN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity against human Cholecystokinin type A receptor by displacement of [125I]CCK-8
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 587.68, ALogP 5.88, HBA 5, HBD 1, PSA 98.84, QED 0.23
Compound (SMILES): CCN1CCC2(CC1)OCc1ccccc12
InChIKey: AFLMEDLZIJGAKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 217.31, ALogP 2.53, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: PNCZQOGGHLFQKN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 348.45, ALogP 3.58, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Nc1ccc2nc3c(c(N)c2c1)Cc1ccccc1-3
InChIKey: LQFCZURJKDQWHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 247.3, ALogP 2.97, HBA 3, HBD 2, PSA 64.93, QED 0.47
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1C2
InChIKey: CMZUAEAPKGOQSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested in vitro for inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 232.29, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c(NCc3ccccc3)c3c(nc2c1)CCCC3
InChIKey: HNEVTMFUIZLDMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 333.39, ALogP 4.63, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): CCCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2
InChIKey: CMOBEQAOWOZHMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 314.45, ALogP 5.64, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cc3ccccc23)cc1
InChIKey: MJZBWCOZBVDNSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.41, ALogP 5.16, HBA 3, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: RGFKKMLDMSOCFY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 515.64, ALogP 5.04, HBA 6, HBD 1, PSA 98.13, QED 0.3
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)O)C21
InChIKey: ZXAJNDWFQLRHQS-ADNHDOAISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability of compound to inhibit the activity of 3-hydroxy-3-methylglutarylcoenzyme A(HMGR) reductase in rat liver microsomes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 406.52, ALogP 3.68, HBA 5, HBD 2, PSA 100.9, QED 0.54
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1Cl
InChIKey: BQGQWMOCPPBKOK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.93, ALogP 4.76, HBA 6, HBD 1, PSA 89.35, QED 0.4
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BERNHFOYDVXQGI-ZXLOHXMUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 853.97, ALogP 3.31, HBA 9, HBD 8, PSA 262.35, QED 0.04
Compound (SMILES): C[C@](Cc1c[nH]c2ccc(F)cc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: HZLUNFDOYSGNBE-FUWFWQHWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 2859 nM (pChEMBL 5.539999961853027)
Descriptors: MW 632.73, ALogP 5, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: ZOJINEROEAFDJA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.42, ALogP 3.18, HBA 4, HBD 0, PSA 83.76, QED 0.61
Compound (SMILES): O=C1Cc2c(OCCN3CCc4ccccc4C3)ccc(F)c2N1
InChIKey: UFPMVMHWBPUCTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 326.37, ALogP 2.76, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C1Cc2c(OCCNCC3CCCCC3)ccc(F)c2N1
InChIKey: IWPODTZOHNIYFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 306.38, ALogP 2.87, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)CC1
InChIKey: KKIOBDXUQCQOTL-AWRGLXIESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 432.63, ALogP 3.67, HBA 4, HBD 3, PSA 67.43, QED 0.52
Compound (SMILES): O=C(c1cccc(CN2CCN(C3COc4ccccc4O3)CC2)c1)N1CCCCC1
InChIKey: DGVIXVQUHJOVDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.54, ALogP 3.23, HBA 5, HBD 0, PSA 45.25, QED 0.76
Compound (SMILES): Clc1c[nH]c2cccc(OCCNCCCCc3ccccc3)c12
InChIKey: MYZONUPBZFDODL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 342.87, ALogP 4.81, HBA 2, HBD 2, PSA 37.05, QED 0.55
Compound (SMILES): Clc1ccc(OCCNCc2ccccc2)c2cc[nH]c12
InChIKey: VWVPMNHCCNZAGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 300.79, ALogP 3.99, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UZPDYZMKKXCERD-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 855.99, ALogP 3.23, HBA 9, HBD 8, PSA 262.35, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C/c1cccs1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SPJCSYUKRLKAQT-DHYJGJBJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 829.98, ALogP 3.32, HBA 9, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C/c1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZXQXVAABIPFAEA-FVFUGZIGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 862.99, ALogP 3.74, HBA 8, HBD 9, PSA 266.7, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XQSCLQLQGFXSLK-JMSAZLJDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 824.94, ALogP 2.66, HBA 9, HBD 8, PSA 263.8, QED 0.04
Compound (SMILES): CC(Cc1ccc(-c2csnn2)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)[C@H](O)c1ccccc1
InChIKey: DRMFULCMYXHBOQ-NHONPZHLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 590.75, ALogP 4.27, HBA 8, HBD 4, PSA 133.67, QED 0.28
Compound (SMILES): COc1ccc(CC(C)(NC(=O)OC2C3CC4CC(C3)CC2C4)C(=O)N[C@H](CO)[C@H](O)c2ccccc2)cc1
InChIKey: WFHLXQCIZRXBSB-ZXTULCKGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 536.67, ALogP 3.76, HBA 6, HBD 4, PSA 117.12, QED 0.37
Compound (SMILES): O=C(CCc1ccc(O)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: XKAYYQOZIMXLDI-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.83, ALogP 2.86, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCc2nc3ccccc3o2)cc1)NC(=O)OC(C)(C)C
InChIKey: SYMCBBYJOYFSNB-PSWJWLENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 718.89, ALogP 5.72, HBA 10, HBD 5, PSA 164.41, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCn2ccnc2)cc1)NC(=O)OC(C)(C)C
InChIKey: MMKHYVMEYOSGDI-SYQUUIDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 653.82, ALogP 3.85, HBA 10, HBD 5, PSA 156.2, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1Cl)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: UNSHXMLAORMCQA-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)[C@H](O)c1ccccc1
InChIKey: WVJUQYPGTOQZIE-NESWNCGXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 545.68, ALogP 4.23, HBA 5, HBD 5, PSA 123.68, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: RGVXOHBJCGPTQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane was determined
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1
InChIKey: NIRMZOKDACPPER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 280.35, ALogP 4.06, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC(C)N1CCC2(CC1)OCc1ccccc12
InChIKey: JJIXHWLIRJWKNU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 231.34, ALogP 2.92, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)cc1
InChIKey: ZLQJUNKKCMQVHA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NC2CCOCC2=O)cc1OC
InChIKey: UMVDFAYFVSCWEE-LYKKTTPLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 406.48, ALogP 1.25, HBA 6, HBD 2, PSA 102.96, QED 0.64
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1C
InChIKey: AKEYYLKOJLQOTE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 4.41, HBA 6, HBD 1, PSA 89.35, QED 0.43
Compound (SMILES): CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ODISHMFPJYIVHR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 4.11, HBA 6, HBD 1, PSA 89.35, QED 0.45
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CNC(=O)C(Cc1c[nH]c2ccc(F)cc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: HZQQQTSACREZAU-DEKYVREWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor in the rat pancreas
Measurement: IC50 = 1909 nM (pChEMBL 5.71999979019165)
Descriptors: MW 618.71, ALogP 4.61, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): O=C(c1ccccc1[N+](=O)[O-])N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FRVWVSVRVLQCGP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.42, ALogP 3.18, HBA 4, HBD 0, PSA 83.76, QED 0.61
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-GYSLRPEDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): O=C1Cc2c(OCCNCc3ccsc3)ccc(F)c2N1
InChIKey: YPZRCWNVQVKPJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 306.36, ALogP 2.55, HBA 4, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: BNGBTYYUQJPHME-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.45, ALogP 3.58, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C(c1cccc(CN2CCN(c3nsc4ccccc34)CC2)c1)N1CCCCC1
InChIKey: NBQHGNXQTOFSDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its binding affinity with Dopamine receptor D2 using membranes prepared from rat striatum
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.58, ALogP 4.24, HBA 5, HBD 0, PSA 39.68, QED 0.63
Compound (SMILES): CC(C)Oc1cc(F)ccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: HLWIRJJTVSVAPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 439.58, ALogP 4.56, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: KKQMWWGOOGOCHM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.42, ALogP 2.98, HBA 3, HBD 1, PSA 60.85, QED 0.91
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: QLOZGTZEJDNWFT-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 398.72, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C(CCc1cccc(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: VUVHONBYYKJWAW-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3C=C[C@@H](COC(=O)c4ccccc4)O3)c(Cl)c2c1
InChIKey: JMMGEOQYBXWNBZ-FXAWDEMLSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 449.89, ALogP 4.87, HBA 7, HBD 0, PSA 75.47, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Br)cc1
InChIKey: PJMUFKFWQNWHCY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 359.25, ALogP 4.82, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NC1CCOCC1=O
InChIKey: FALOEHQSDCXAAH-GGYWPGCISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 382.46, ALogP 2.46, HBA 4, HBD 2, PSA 84.5, QED 0.8