lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: FLJHRLKNTNHFFK-OROVUUJTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 322.34, ALogP 0.29, HBA 5, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccn2)c1
InChIKey: ZATAGZNEJFFRSY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 5583 nM (pChEMBL 5.25)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-SZPZYZBQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
InChIKey: GGMGOJAMKUNERH-LEWJYISDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction in [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 321.46, ALogP 4.75, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CCN2CCCCC2)c2ccccc21
InChIKey: CUILOIKYNXRMEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.94, ALogP 5.44, HBA 3, HBD 0, PSA 17.4, QED 0.56
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCC(=O)NCCO
InChIKey: PYFSFMSQYCMIGN-JUSPISSWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.54, ALogP 3.18, HBA 4, HBD 4, PSA 89.79, QED 0.19
Compound (SMILES): CCCCCNC(=O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BBHKAPAXYSPTJK-YDPTYEFTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace 1 nM [3H]pCCK-8 from rat Cholecystokinin type B receptor stably expressing in CHO cells
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 747.89, ALogP 2.08, HBA 7, HBD 7, PSA 232.89, QED 0.06
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: BKDUVKJYBJDZQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cncnc2)c1
InChIKey: MADQTLUXXWHNRP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.39, ALogP 2.91, HBA 4, HBD 1, PSA 78.67, QED 0.83
Compound (SMILES): CON(C)C(=O)/C=C\[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: YXPBGVWJRLIBJI-MMMCDXMYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.33, ALogP -1.24, HBA 6, HBD 1, PSA 121.29, QED 0.39
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3COCCN3)cc2)c1
InChIKey: VGMIZPWPIODKIA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.78, HBA 4, HBD 2, PSA 74.15, QED 0.7
Compound (SMILES): CC(C)Nc1ccc(-c2ccccc2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1O
InChIKey: CTWGJCJJBKHITF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.53, ALogP 4.02, HBA 4, HBD 5, PSA 111.23, QED 0.22
Compound (SMILES): COc1ccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1N
InChIKey: GKZUHHBPQBDFLX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.5, ALogP 1.82, HBA 9, HBD 3, PSA 168.11, QED 0.36
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)N2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: GMNSKOPBGHCMQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.04, ALogP 5.07, HBA 5, HBD 0, PSA 54.78, QED 0.36
Compound (SMILES): COc1cccc(COc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1
InChIKey: COJSZUJTKLRWGI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 3.56, HBA 5, HBD 5, PSA 138.56, QED 0.23
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
InChIKey: BUPWFKLTAPZHIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 413.95, ALogP 4.25, HBA 4, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: HZRCZFGJFFPTAI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 4.6, HBA 2, HBD 2, PSA 68.68, QED 0.64
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Br)cc1
InChIKey: APNOLVYKRWUIRX-NSHDSACASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.3, ALogP 2.73, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2ccccc2c1
InChIKey: BIVHPZLZDZBHDL-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 389.46, ALogP 3.12, HBA 3, HBD 5, PSA 120.1, QED 0.33
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: IJYZMCPKJNTQOS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.62, ALogP 5.01, HBA 5, HBD 6, PSA 158.43, QED 0.12
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Oc2ccccc2)cc1
InChIKey: QQCQTZMFSIPMBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 3.76, HBA 4, HBD 5, PSA 129.33, QED 0.27
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
InChIKey: UWOLGNVHETVCHA-FTJBHMTQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 618.59, ALogP 3.93, HBA 6, HBD 3, PSA 134.49, QED 0.32
Compound (SMILES): Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
InChIKey: PZYHGMLSFGSYMS-YADHBBJMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 596.56, ALogP 3.37, HBA 7, HBD 3, PSA 134.49, QED 0.33
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIKey: RJSWYMPJCFDFTK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for binding affinity against angiotensin II receptor, type 1 in rat liver
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.51, ALogP 4.14, HBA 7, HBD 2, PSA 120.78, QED 0.4
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIKey: ZJONKXVVDYTTBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for binding affinity against angiotensin II receptor, type 1 in rat liver
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 429.48, ALogP 3.75, HBA 7, HBD 2, PSA 120.78, QED 0.43
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIKey: LWRRCCZYPCEPTK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.62, ALogP 5.01, HBA 5, HBD 6, PSA 158.43, QED 0.12
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIKey: UEJZUSCGOOMJMF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.65, ALogP 5.18, HBA 5, HBD 1, PSA 85.67, QED 0.54
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)NCCO
InChIKey: GBQSRUAXKWJYGA-RKMLUMNZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.52, ALogP 3.88, HBA 3, HBD 3, PSA 69.56, QED 0.3
Compound (SMILES): CN1CCc2cccc(Cl)c2CC1
InChIKey: RSRUDTPYRBLHEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 195.69, ALogP 2.37, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C34CCN(CC3)CC4)cc2)c1
InChIKey: XPAAQZAJSPETQO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 2235 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.58, ALogP 4.86, HBA 3, HBD 1, PSA 56.13, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: PVDTVYASYPQHGI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 389.54, ALogP 4.59, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
InChIKey: WKDSOFLIZLFPJH-LITSAYRRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 571.72, ALogP 4.61, HBA 6, HBD 3, PSA 126.65, QED 0.36
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3=CCNCC3)cc2)c1
InChIKey: YMDHLHZVVIBPIA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 387.53, ALogP 4.5, HBA 3, HBD 2, PSA 64.92, QED 0.69
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-HSZRJFAPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of neuropeptide Y1 receptor in human SK-N-MC cells after 60 mins by scintillation counting
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 473.58, ALogP 2.38, HBA 4, HBD 5, PSA 142.83, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NCCO
InChIKey: MRNMGNVOYBTKOE-UHGFVZJOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCC/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: MBNNWXNLRFIFNA-XYOZOUKRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(c1ccccc1)c1ccccc1
InChIKey: FSPMPGPDTBXDDA-RPLLCQBOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 543.67, ALogP 4, HBA 6, HBD 3, PSA 126.65, QED 0.39
Compound (SMILES): CCCCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: MBNNWXNLRFIFNA-RLZWZWKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
InChIKey: KTFDVFAZYXCZBS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.52, ALogP 4.15, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
InChIKey: QBNJJQBEAIGWTA-JYFHCDHNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 471.61, ALogP 3.05, HBA 5, HBD 3, PSA 114.34, QED 0.49
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)O
InChIKey: AHZXSVWCNDLJER-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for binding affinity against angiotensin II receptor, type 1 in rat liver
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 429.48, ALogP 3.83, HBA 7, HBD 2, PSA 120.78, QED 0.41
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ccc1C(=O)O
InChIKey: ZJSMWZXSSHENTD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for binding affinity against angiotensin II receptor, type 1 in rat liver
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 442.52, ALogP 4.74, HBA 6, HBD 2, PSA 107.89, QED 0.39
Compound (SMILES): Clc1ccc(OCc2c(CN3CCC(N4CCCCC4)CC3)c3ccccc3n2CCN2CCCCC2)cc1
InChIKey: RZOMPVHKLSITDV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.2, ALogP 6.81, HBA 5, HBD 0, PSA 23.88, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1)C(c1ccccc1)c1ccccc1
InChIKey: ZYDZQUONGVZJLJ-LADGPHEKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 549.7, ALogP 4.06, HBA 7, HBD 3, PSA 126.65, QED 0.39
Compound (SMILES): CCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: TWXYXCQOGPSRAK-LJQANCHMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity of the compoumd against human trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 3.63, HBA 4, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: SRDAATFQYBQFIF-AHMTVRDPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)NCCO
InChIKey: MRNMGNVOYBTKOE-CGVLYMEPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): O=c1ccc2ccc(CNCCNc3ccccc3)cc2o1
InChIKey: RNNKCHJUBXFBQB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was tested for binding affinity using [3H]spiperone against cloned human Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 294.35, ALogP 2.99, HBA 4, HBD 2, PSA 54.27, QED 0.54
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2CCCN2CCCCC2)cc1
InChIKey: SGZMYPDLACFIAW-RBBKRZOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.53, ALogP 4.96, HBA 5, HBD 2, PSA 52.93, QED 0.76
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)ccc1Cl
InChIKey: FTZLMZGSZMKQFI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.9, ALogP 1.86, HBA 9, HBD 3, PSA 171.77, QED 0.37
Compound (SMILES): Cc1ccc(NCCNCc2ccc3ccc(=O)oc3c2)cc1
InChIKey: NIOLUOYPMLYKGG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Compound was tested for the inhibition of [3H]thymidine uptake in CHO p-5 cells transfected with human Dopamine receptor D4.2
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 308.38, ALogP 3.3, HBA 4, HBD 2, PSA 54.27, QED 0.54
Compound (SMILES): CC(C)N1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4cc(Cl)ccc34)CC2)C1=O
InChIKey: NIMNILHFXBBMBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for the displacement of [3H]spiperone from Dopamine receptor D2 from rat striatal membranes.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.03, ALogP 5.75, HBA 3, HBD 0, PSA 31.72, QED 0.45
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: XHLFIAOBGYMSRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 405.46, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12
InChIKey: ZBVOLZZIEIPJDF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 436.41, ALogP 2.01, HBA 9, HBD 2, PSA 145.06, QED 0.49
Compound (SMILES): NCc1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: MZXKQJSAWMHEEA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 449.5, ALogP 1.69, HBA 8, HBD 3, PSA 158.88, QED 0.4
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cncc(-c2ccccc2)c1
InChIKey: JIGGOBDMVDMNHC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(C3=CCNCC3)cc2)cc1
InChIKey: IVTZIFNECBQKHV-LOSJGSFVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 417.53, ALogP 5.44, HBA 5, HBD 3, PSA 61.72, QED 0.53
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(N3CCNCC3)cc2)cc1
InChIKey: ODYADVKZTZANGH-BJKOFHAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.53, ALogP 4.47, HBA 6, HBD 3, PSA 64.96, QED 0.58
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: QCZGUQGVICOTKX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 273.34, ALogP 1.47, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIKey: VZOGQJOJGLRGLO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.48, ALogP 1.95, HBA 10, HBD 3, PSA 184.91, QED 0.34
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)ccc1Cl
InChIKey: QMMUJZDADCOXQQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.91, ALogP 2.46, HBA 8, HBD 3, PSA 158.88, QED 0.38
Compound (SMILES): COC(=O)c1cc(C(C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)ccc1OCc1ccccc1
InChIKey: ILFVJSGGVQDQIN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.56, ALogP 3.34, HBA 6, HBD 5, PSA 155.63, QED 0.16
Compound (SMILES): N=C(N)NCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BCRUFWDIRARGLM-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 449.49, ALogP -0.29, HBA 6, HBD 6, PSA 183.7, QED 0.15
Compound (SMILES): COc1cc(CNC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)ccc1O
InChIKey: IQYYVVNVFYOUED-DUGVUEAASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 stably transfected in HEK293 cells assessed as decrease in calcium influx preincubated for 5 mins followed by capsaicin addition by Fluo-4-AM dye based spectrofluorimetric method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 591.88, ALogP 8.04, HBA 4, HBD 3, PSA 78.79, QED 0.31
Compound (SMILES): CN(C)CCCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: DDABWSQTMGPQAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 346.83, ALogP 4.75, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): CN(C)CCCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: GNJLTBRLYYQCLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.86, ALogP 5.31, HBA 2, HBD 0, PSA 8.17, QED 0.55
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCO3)cc2)c1
InChIKey: DSOZMZYFXRHZGI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 391.52, ALogP 3.78, HBA 4, HBD 2, PSA 74.15, QED 0.7
Compound (SMILES): COc1ccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: LNERPBMKWIZOIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 450.48, ALogP 2.24, HBA 8, HBD 2, PSA 142.09, QED 0.46
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccc(C)cc1
InChIKey: JNVJJRSXVJPSIS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.68, ALogP 7.08, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): CCN1CCN(c2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: VIOALNJIAUKRMB-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 448.59, ALogP 5.21, HBA 6, HBD 2, PSA 56.17, QED 0.57
Compound (SMILES): CCN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: RXCYMHUQTXMXGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.94, ALogP 4.15, HBA 4, HBD 1, PSA 49.74, QED 0.54
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccnc2)c1
InChIKey: IHQHRMDKNBEEEL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 5952 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CC(C)CC(C(=O)N(CC#N)OC(=O)C(F)(F)F)c1cccc(-c2ccncc2)c1
InChIKey: CNLRAYSXYSIRHX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 5783 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.4, ALogP 4.25, HBA 5, HBD 0, PSA 83.29, QED 0.52
Compound (SMILES): CC(=O)C1CSSCC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: TUEXZDIGHDGDGO-VAYPODTHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1533.8
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)c(Br)c1
InChIKey: VXRQFLJISBWBKS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.4, ALogP 2.57, HBA 5, HBD 5, PSA 132.57, QED 0.29
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCNC2=NCCCN2)cc1
InChIKey: XAHWDFRDQNVXQX-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 489.55, ALogP 0.17, HBA 8, HBD 5, PSA 158.22, QED 0.28
Compound (SMILES): CCOC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: IMTWWEPLAHMQFJ-UIKIISBNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 317.32, ALogP -0.7, HBA 6, HBD 1, PSA 118.05, QED 0.41
Compound (SMILES): CN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: HGIVBBHIACENDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 430.91, ALogP 3.76, HBA 4, HBD 1, PSA 49.74, QED 0.59
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: CPGLLVIAWAHLKY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 591.75, ALogP 8.56, HBA 6, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4oc(=O)ccc4c3)CC2)cc1
InChIKey: KHKRYGLBDNZDKR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Compound was tested for the inhibition of [3H]thymidine uptake in CHO p-5 cells transfected with human Dopamine receptor D4.2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cs1
InChIKey: LNYPUAWZFHLMGZ-PZJWPPBQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 449.58, ALogP 2.49, HBA 6, HBD 3, PSA 114.34, QED 0.51
Compound (SMILES): Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cs1
InChIKey: ISYOJGORNOWSJJ-PZJWPPBQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 461.68, ALogP 3.44, HBA 6, HBD 3, PSA 114.34, QED 0.58
Compound (SMILES): OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIKey: OQQVFCKUDYMWGV-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.35, ALogP 3.84, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): CN(C)CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: JTXLTPOVZSWTDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 332.81, ALogP 4.36, HBA 3, HBD 0, PSA 17.4, QED 0.69
Compound (SMILES): C[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIKey: GNFLSCHXXGDGTG-GHTMCSQZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: P05193
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP -0.27, HBA 4, HBD 1, PSA 95.63, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(C(C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: FIIIPMFKPDSIJO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 1.93, HBA 4, HBD 6, PSA 149.2, QED 0.31
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 4804 nM (pChEMBL 5.320000171661377)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FPNNFLZOARGOIQ-XPBRGCSKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1493.78
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCN3)cc2)c1
InChIKey: FIFIFHHKQXWADB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 390.53, ALogP 3.36, HBA 4, HBD 3, PSA 76.95, QED 0.63
Compound (SMILES): CC(=O)[C@@H]1CC(=O)NCCCC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: DWEMTEKQRMZOFC-FPPXIFQBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1504.72
Compound (SMILES): CC(=O)C1C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)CSSC1(C)C
InChIKey: RBSFGDAPDRYGNL-DSKZEDDXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1511.8
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1
InChIKey: MMILNCNDWFWTQI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.53, HBA 4, HBD 6, PSA 149.2, QED 0.22
Compound (SMILES): COc1cccc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1OC
InChIKey: KSZBKOKLZQIWFH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity on D3 receptor is inhibition of binding of [125I]- NCQ 298 to Sf9 cells infected with recombinant baculovirus
Measurement: Ki = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 372.44, ALogP 3.24, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1cc(Br)cc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1OC
InChIKey: ZDZVACBBQOTFIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity on D3 receptor is inhibition of binding of [125I]- NCQ 298 to Sf9 cells infected with recombinant baculovirus
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 451.34, ALogP 4, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
InChIKey: MTCUAOILFDZKCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc3cc[nH]c3c2)c1
InChIKey: QBNGROARPWCXCH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.45, ALogP 4.6, HBA 2, HBD 2, PSA 68.68, QED 0.64
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: KENDJHYSMXFIPZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.97, ALogP 4.2, HBA 4, HBD 5, PSA 129.33, QED 0.23
Compound (SMILES): COc1ccc(Oc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: MYZCPKDNZHBRTN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 461.52, ALogP 3.77, HBA 5, HBD 5, PSA 138.56, QED 0.24
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-c3ccncc3)cc2)c1
InChIKey: BWSKELGOZUEVLA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 8391 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.5, ALogP 5.19, HBA 3, HBD 1, PSA 65.78, QED 0.57
Compound (SMILES): c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: XWWRLKIBRPJQJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 4.06, HBA 5, HBD 2, PSA 75.72, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1
InChIKey: IFZNRMMNIPIRFG-RPLLCQBOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 555.76, ALogP 4.94, HBA 6, HBD 3, PSA 126.65, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)c1)C(C1CCCCC1)C1CCCCC1
InChIKey: FLMHEBGFVPRVIF-JYFHCDHNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 560.81, ALogP 5.61, HBA 6, HBD 3, PSA 113.76, QED 0.38
Compound (SMILES): Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
InChIKey: GUMYXHIUQUSDIR-PKTZIBPZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 595.57, ALogP 3.98, HBA 6, HBD 3, PSA 121.6, QED 0.33
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC[C@H]2CCCNC2)c2ccccc12
InChIKey: XHHLNSWTGQCLAS-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 591.24, ALogP 6.79, HBA 6, HBD 1, PSA 49.74, QED 0.25
Compound (SMILES): C#CCN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: YCMFJAQXRKBWMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.93, ALogP 3.76, HBA 4, HBD 1, PSA 49.74, QED 0.5
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: QQVOFOVRFDSEBY-MTDXEUNCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 460.56, ALogP 5.07, HBA 6, HBD 1, PSA 76.99, QED 0.27
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1
InChIKey: VGNHZMRKYBWPOO-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 508.6, ALogP 2.39, HBA 6, HBD 4, PSA 137.49, QED 0.33
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: CDLZQEQEXGEUBL-UWHLTILDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor delta 1 expressed in CHO cell membrane;Range is between (1.7-2.3)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.63, ALogP -1.09, HBA 8, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): CC1(C)SC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YTIQLGJTYUBFNI-QXUYBEEESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor delta 1 expressed in CHO cell membrane;Range is between (0.35-2.5)
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 585.68, ALogP -0.31, HBA 8, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: CDLZQEQEXGEUBL-BURNTYAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor delta 1 expressed in CHO cell membrane;Range is in between (0.62-0.65)
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 557.63, ALogP -1.09, HBA 8, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): CC1(C)SC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YTIQLGJTYUBFNI-FKEBYFGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor delta 1 expressed in CHO cell membrane;Range is between (0.66-0.95)
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 585.68, ALogP -0.31, HBA 8, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1cccc(C)c1
InChIKey: LZUGTLYMIOPWFM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.68, ALogP 7.08, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: WBIUNXVKIMTWNG-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 468.54, ALogP 1.61, HBA 6, HBD 4, PSA 151.48, QED 0.35
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1
InChIKey: NCUDSCWWOMSIFO-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 594.43, ALogP 2.22, HBA 6, HBD 4, PSA 151.48, QED 0.26
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1cccc(-c2ccccc2)c1
InChIKey: GQTDZNGWCLHZAD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 575.75, ALogP 8.44, HBA 5, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccccc1C
InChIKey: ITKQYYFEYRLELL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 513.68, ALogP 7.08, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccccc1Cl
InChIKey: VZHYPVXTOBIVMA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) receptor
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 534.1, ALogP 7.42, HBA 5, HBD 1, PSA 77.24, QED 0.22
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: QVLMCRFQGHWOPM-ZKWNWVNESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.64, ALogP 7.16, HBA 3, HBD 2, PSA 58.56, QED 0.2