lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-ZRGWGRIASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): O=c1n(-c2ccccc2Cl)nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FGBWSBBWLBJRQT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.94, ALogP 4.46, HBA 7, HBD 1, PSA 94.28, QED 0.4
Compound (SMILES): COc1cc2cc(C(=O)CC(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: UCIMYDLZXBQNQY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.61, ALogP 4.91, HBA 5, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1
InChIKey: BXXLOISPRMUOPQ-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.29, ALogP 2.97, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIKey: UEQYRLJGCMWLDP-JYRVWZFOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 289.26, ALogP 2.23, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: OPQKDEDGEANJNG-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 686.92, ALogP 2.71, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): COc1cc2cc(C(=O)CC(OC)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: ODXIVIOBAIHBRJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.64, ALogP 5.56, HBA 5, HBD 0, PSA 44.76, QED 0.3
Compound (SMILES): COc1ccc(C[C@H](NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](Cc2csc(N)n2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: QLXHRYKGTCSNKH-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 738.97, ALogP 1.76, HBA 11, HBD 6, PSA 205.44, QED 0.13
Compound (SMILES): CCCCc1nn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CLIGTAMVAYBTCT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 465.56, ALogP 4.33, HBA 7, HBD 1, PSA 94.28, QED 0.35
Compound (SMILES): C=CC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-]
InChIKey: NTAHEHROABXIFN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 368.48, ALogP 4.21, HBA 4, HBD 0, PSA 39.41, QED 0.34
Compound (SMILES): CCn1cc2c(n1)Nc1ccc(Cl)cc1N=C2N1CCN(C)CC1
InChIKey: DOZKGRLEQYKHHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 344.85, ALogP 2.94, HBA 6, HBD 1, PSA 48.69, QED 0.86
Compound (SMILES): Cl.Cl.O=C(NC1CN2CCC1CC2)[C@H](Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1
InChIKey: FSYBLXQPVTYAGB-CEJSALQGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 529.77, ALogP 5.16, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC12CC3CC(CC(C3)C1)C2
InChIKey: ZHSIKZZTRLZNEK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 505.01, ALogP 6.44, HBA 5, HBD 1, PSA 73.58, QED 0.42
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(OCc3cccc4ccccc34)ccc21
InChIKey: UOTQQUOXKAFPCO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 466.54, ALogP 6.01, HBA 4, HBD 1, PSA 70.08, QED 0.36
Compound (SMILES): NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional activity
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CCCCc1nn(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PZARVXWVGIUWJQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.46, ALogP 2.82, HBA 7, HBD 1, PSA 94.28, QED 0.52
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCNc2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: SKMHIDLUMHBMKS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 506.64, ALogP 7.25, HBA 5, HBD 3, PSA 108.63, QED 0.13
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: IEWAGORIVPFRDB-APNLASKRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 654.83, ALogP 0.65, HBA 9, HBD 5, PSA 183.6, QED 0.13
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: BGQTXDXVVKCELD-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 722.98, ALogP 2.14, HBA 10, HBD 6, PSA 196.21, QED 0.13
Compound (SMILES): Fc1ccc([C@@H]2CC3CCC(N3)[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-FTJRRQOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): Fc1ccc([C@@H]2CC3CCC(N3)[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-PZZKWDHKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): CCCCc1nn(Cc2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XUKGEBBKQLLORM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.59, ALogP 4.64, HBA 7, HBD 1, PSA 94.28, QED 0.33
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1
InChIKey: JNFLDVRFLVJEQZ-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 469.65, ALogP 3.31, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCCc3ccccc3C2=O)CC1
InChIKey: KBEZSZDCVSAXFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 393.5, ALogP 4.95, HBA 3, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: HSOSMQBCQQNBJI-BQYLNSIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 735.93, ALogP 3.15, HBA 7, HBD 6, PSA 178.52, QED 0.07
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](CC4CC4)cc3)sc2cc1OC.[Br-]
InChIKey: DJFKISCBEZODQK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.51, ALogP 4.43, HBA 4, HBD 0, PSA 39.41, QED 0.43
Compound (SMILES): CCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-]
InChIKey: WPHBAPYSEADOOH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 370.49, ALogP 4.43, HBA 4, HBD 0, PSA 39.41, QED 0.43
Compound (SMILES): CC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-]
InChIKey: OOLOGDLUQALXMK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.47, ALogP 4.04, HBA 4, HBD 0, PSA 39.41, QED 0.47
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-ZBFHGGJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOR expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(C=Cc3cc(Br)ccc32)CC1
InChIKey: XRYXFWWBKXQTHR-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.271 nM (pChEMBL 9.569999694824219)
Descriptors: MW 410.35, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NC1N=NN=N1)c1ccccc1
InChIKey: OYBOBFUZZVDEJO-SETSZIOGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 681.8, ALogP 5.01, HBA 9, HBD 5, PSA 190.86, QED 0.17
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1Cc1cccc(Cl)c1
InChIKey: DOMPWTSDHIQDOH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.33, ALogP 5.92, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): CN(C(=O)Cc1cccc([N+](=O)[O-])c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: BETSPOMRBAOPQA-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 367.45, ALogP 3.43, HBA 4, HBD 0, PSA 66.69, QED 0.56
Compound (SMILES): NC[C@@H]1OC(c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CCCCc1nn(CC(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SLLKEOIZGYGZBQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.57, ALogP 4.17, HBA 8, HBD 1, PSA 111.35, QED 0.29
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3ccccc3C2=O)CC1
InChIKey: CWYWUEUVHLRQJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.48, ALogP 4.56, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CCCCc1nn(C2CCCC2O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IGJPOVOJDKIXNG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.55, ALogP 3.37, HBA 8, HBD 2, PSA 114.51, QED 0.42
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)n(C)c2cc1OC
InChIKey: USMKQGWAOUAYSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.59, ALogP 5.22, HBA 4, HBD 0, PSA 40.46, QED 0.36
Compound (SMILES): CCCCc1nn(Cc2cccc(C)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AJQSTGRQYVWHEA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.59, ALogP 4.64, HBA 7, HBD 1, PSA 94.28, QED 0.33
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2[N+](=O)[O-])c2ccccc12
InChIKey: PWJPDKQGVHOCNB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 552.62, ALogP 7.13, HBA 7, HBD 2, PSA 148.97, QED 0.07
Compound (SMILES): CCCCc1nn(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BNJBKSRGCZLHDZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 471.61, ALogP 4.86, HBA 7, HBD 1, PSA 94.28, QED 0.38
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)cccc12
InChIKey: DVKCHTQFYTXMIO-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.69, ALogP 3.66, HBA 5, HBD 2, PSA 95.74, QED 0.46
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(C=Cc3ccc(Br)cc32)CC1
InChIKey: RNDYFUDMQKJKSU-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 410.35, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Fc1ccc([C@H]2CC3CCC(N3)[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-KNCVXQGMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.44, ALogP 2.58, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): CCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VGNQJXPQAWIFKN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 482.5, ALogP 3.79, HBA 9, HBD 1, PSA 137.42, QED 0.26
Compound (SMILES): C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)OC1O
InChIKey: JOYRNJIWPUZFBJ-XYKHQQLUSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: The compound was tested for its inhibitory activity against Cell division cycle 25A
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.58, ALogP 5.06, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCCCc1nn(C(C(=O)O)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XSILPQTUKBRCSE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.55, ALogP 3.56, HBA 8, HBD 2, PSA 131.58, QED 0.36
Compound (SMILES): CCCCc1nn(-c2c(F)c(F)c(F)c(F)c2F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KKHIROLUJYOXNY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.48, ALogP 4.97, HBA 7, HBD 1, PSA 94.28, QED 0.17
Compound (SMILES): CCCCc1nn(-c2ccc(OC)cc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QKRCKYPLONEPDX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 526.56, ALogP 4.19, HBA 10, HBD 1, PSA 146.65, QED 0.21
Compound (SMILES): C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@H]2C[C@H](O)C1=CC(=O)OC1O
InChIKey: BCSBHMAHHNSGRQ-JOXOKIMPSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: The compound was tested for its inhibitory activity against Cell division cycle 25A
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.55, ALogP 4.67, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-KVTDHHQDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibitory concentration against alpha-L-fucosidase of bovine epididymis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCc1nn(CCCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CSQXFYGNSGJKRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.62, ALogP 4.92, HBA 7, HBD 1, PSA 94.28, QED 0.28
Compound (SMILES): CCCCc1nn(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KOGDEEKMGBZZPT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 479.59, ALogP 4.53, HBA 7, HBD 1, PSA 94.28, QED 0.32
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3nn(C)cc32)CC1
InChIKey: LBZWPAIXXRQBFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 330.82, ALogP 2.46, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): CN(C(=O)Cc1ccc(N)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: FUYXSFOKFMPUTH-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 337.47, ALogP 3.11, HBA 3, HBD 1, PSA 49.57, QED 0.82
Compound (SMILES): O=C(O)COc1ccccc1Cn1nc(-c2ccccc2)c(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O
InChIKey: AHXPDBYIMNNPOY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 520.93, ALogP 4.73, HBA 7, HBD 2, PSA 120.11, QED 0.32
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2O)c2ccccc12
InChIKey: JGPBXRRAMKDFRA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 523.63, ALogP 6.93, HBA 6, HBD 3, PSA 126.06, QED 0.13
Compound (SMILES): O=c1n(-c2ccccc2[N+](=O)[O-])nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BPWHGUFERPAUEX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.49, ALogP 3.72, HBA 9, HBD 1, PSA 137.42, QED 0.28
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCN(C)c2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: NDBPAIFADYYDHD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 520.67, ALogP 7.28, HBA 5, HBD 2, PSA 99.84, QED 0.14
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCc2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: QTWBTLIBSDAYNE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 505.66, ALogP 7.77, HBA 4, HBD 2, PSA 96.6, QED 0.14
Compound (SMILES): NC[C@@H]1OCCc2c1ccc(O)c2O
InChIKey: JBSRTZUQAXYSQB-VIFPVBQESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): COc1ccc(CC2Cc3c(ccc(O)c3O)[C@H](CN)O2)cc1
InChIKey: XSPPZAPYKHJYHP-RUINGEJQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 315.37, ALogP 2.29, HBA 5, HBD 3, PSA 84.94, QED 0.75
Compound (SMILES): CCCCc1nn(-c2ccccn2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ANFUBGXTPBQOPP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.52, ALogP 3.67, HBA 8, HBD 1, PSA 107.17, QED 0.38
Compound (SMILES): CCCCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QGMXISZCSJUNBU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 510.56, ALogP 4.57, HBA 9, HBD 1, PSA 137.42, QED 0.16
Compound (SMILES): O=C(O)[C@@H]1CCCC[C@H]1C(=O)CCS
InChIKey: NDKQKQJPRJGDLG-HTQZYQBOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 216.3, ALogP 1.77, HBA 3, HBD 2, PSA 54.37, QED 0.7
Compound (SMILES): O=C(CCS)[C@H]1CCCC[C@H]1C(=O)O
InChIKey: NDKQKQJPRJGDLG-JGVFFNPUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 216.3, ALogP 1.77, HBA 3, HBD 2, PSA 54.37, QED 0.7
Compound (SMILES): O=C(O)[C@@H]1CCC[C@H]1C(=O)CCS
InChIKey: CATDZUWIADLDNG-RNFRBKRXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 202.27, ALogP 1.38, HBA 3, HBD 2, PSA 54.37, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: FGWXXWXEHXDODE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against the recombinant HIV-1 protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.47, ALogP 3.64, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2OC)c2ccccc12
InChIKey: WQRAXOCNTFONBF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 537.65, ALogP 7.23, HBA 6, HBD 2, PSA 115.06, QED 0.13
Compound (SMILES): C[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZEWFPWKROPWRKE-CQOGJGKDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity measured against alpha-L-fucosidase of bovine epididymis by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): CCCCc1nn(C(C(=O)OC)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IXFBVYXKLIHYTD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.58, ALogP 3.65, HBA 9, HBD 1, PSA 120.58, QED 0.34
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2ccc(C(=O)O)cc2C)c2ccccc12
InChIKey: RYWAYQPGDPPVBI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.65, ALogP 7.53, HBA 5, HBD 2, PSA 105.83, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: FQHSWEMYTANHHK-ASGLUYHXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Dissociation constant for peptide inhibitor binding to HER2 receptor
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1488.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
InChIKey: ULKVTAVXFBXJJG-PACMOGMISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Dissociation constant for peptide inhibitor binding to HER2 receptor
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1428.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C
InChIKey: BRHNHVXOHQBAOV-SNMCYHAESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Dissociation constant for peptide inhibitor binding to HER2 receptor
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1558.83
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: YDZQIBDFRLGABK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 504.97, ALogP 5.03, HBA 6, HBD 2, PSA 106.22, QED 0.33
Compound (SMILES): CCCCc1nn(-c2ccccc2Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FCLZPSNCFZACFI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 541.66, ALogP 5.86, HBA 7, HBD 1, PSA 94.28, QED 0.23
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using chromogenic substrate by Lineweaver-Burk analysis
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1CC[C@H]1C(=O)CCS
InChIKey: RQQKHZYZISXLAD-PHDIDXHHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 188.25, ALogP 0.99, HBA 3, HBD 2, PSA 54.37, QED 0.65
Compound (SMILES): Cc1ccccc1OC(=O)c1cc2cc(CCl)ccc2oc1=O
InChIKey: MQSUFJBIHSXXJW-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the binding affinity against alpha-chymotrypsin
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 328.75, ALogP 4.06, HBA 4, HBD 0, PSA 56.51, QED 0.31
Compound (SMILES): Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN(CCO)CCO)cs1
InChIKey: XSBBDWMFZSROFA-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 811.04, ALogP -0.86, HBA 13, HBD 8, PSA 248.78, QED 0.07
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](C)cc3)sc2cc1OC.[Br-]
InChIKey: OTSZGBIMLSJDQL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.44, ALogP 3.56, HBA 4, HBD 0, PSA 39.41, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC1=O
InChIKey: VIKVVYZEMQCXCA-BKVOUIBNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 621.74, ALogP 1.5, HBA 6, HBD 5, PSA 174.01, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-PJNXIOHISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CCCCc1nn(-c2ccc(C(=O)OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KCMDGVOHTNAUCZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 509.57, ALogP 4.06, HBA 9, HBD 1, PSA 120.58, QED 0.3
Compound (SMILES): CCCCc1nn(-c2ccccc2N)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KRMMBTBPMGPMDD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.55, ALogP 3.85, HBA 8, HBD 2, PSA 120.3, QED 0.34
Compound (SMILES): O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCCCNC(=O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1
InChIKey: HQQSIDRCLRKCIW-XMQRHNBDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 666.72, ALogP 6.19, HBA 6, HBD 4, PSA 132.8, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2c(F)cc(C(=O)O)cc2F)c2ccccc12
InChIKey: TWAGEXXZZRFLMR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 543.61, ALogP 7.5, HBA 5, HBD 2, PSA 105.83, QED 0.13
Compound (SMILES): NCC1c2ccccc2Cc2cc(Br)ccc21
InChIKey: LVTUDYZTQRSARZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 288.19, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCOc2c(Cl)cc(C(=O)O)cc2Cl)c2ccccc12
InChIKey: QKZYYEJAWBCCMM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 576.52, ALogP 8.53, HBA 5, HBD 2, PSA 105.83, QED 0.12
Compound (SMILES): NC[C@@H]1OC(C(c2ccccc2)c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: ILWGLMLPVXFDGW-LBAQZLPGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.44, ALogP 3.87, HBA 4, HBD 3, PSA 75.71, QED 0.62
Compound (SMILES): NC[C@@H]1OC(COCc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: JAZQRIDSKRIHDH-RUINGEJQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 315.37, ALogP 2.26, HBA 5, HBD 3, PSA 84.94, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3ccccc3C2=O)CC1
InChIKey: AVNSTIVMFUJDDN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to dopamine receptor D1 rat striatal membrane
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3cc(F)ccc3C2=O)CC1
InChIKey: OWXLOVODAGXFLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 383.44, ALogP 4.3, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c3nnnn3c3ccccc23)cc1
InChIKey: HCPXGEGUGVVACK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.53, ALogP 4.61, HBA 8, HBD 1, PSA 111.09, QED 0.39
Compound (SMILES): O=C(CCCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: ZIKZHUHXWBOXLZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 535.76, ALogP 6.72, HBA 5, HBD 1, PSA 63.24, QED 0.2
Compound (SMILES): CCOC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1CC
InChIKey: ZMCDRZWLPJBCJA-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.31, ALogP 0.86, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CCCCc1nn(-c2ccc(F)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZYRLMVWVLHAJAN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.52, ALogP 4.41, HBA 7, HBD 1, PSA 94.28, QED 0.36
Compound (SMILES): COc1ccc2c(c1)CCc1ccccc1C2CN
InChIKey: BRCXFMUPKJNQFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.34, ALogP 2.88, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VYOCYWDJTQRZLC-KCDKBNATSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Ki value against bovine alpha-L-fucosidase
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): OCC1NC(CO)[C@@H](O)C(O)C1O
InChIKey: CLVUFWXGNIFGNC-BQHSNLCNSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity measured against alpha-glucosidase of rice by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CCCCCCc1ccc2c(c1)Cc1ccccc1C2CN
InChIKey: WJPJNUGOFZCYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.45, ALogP 4.8, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1-c1ccc(C)s1
InChIKey: BWEQFSUYJKESNJ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 372.41, ALogP 2.33, HBA 8, HBD 1, PSA 101.49, QED 0.63
Compound (SMILES): NC[C@@H]1OC(COc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: KOHDNXKBNHHXKQ-INSVYWFGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 301.34, ALogP 2.12, HBA 5, HBD 3, PSA 84.94, QED 0.75
Compound (SMILES): CCCCc1nn(-c2ccccc2Br)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PSIGSVWJZPKUKH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.43, ALogP 5.03, HBA 7, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: VXDZXBKCZWAXOW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 507.7, ALogP 5.94, HBA 5, HBD 1, PSA 63.24, QED 0.27
Compound (SMILES): CN(C(=O)Cc1ccccc1[N+](=O)[O-])[C@H](CN1CCCC1)c1ccccc1
InChIKey: NWPPBFCVTRYVPV-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 367.45, ALogP 3.43, HBA 4, HBD 0, PSA 66.69, QED 0.56
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(CC(=O)O)c(Cl)nc3ccccc23)cc1
InChIKey: QYVRWLDBYHDUGQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 484.99, ALogP 6.15, HBA 5, HBD 1, PSA 80.9, QED 0.29