lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C)ccc1CC(C)N
InChIKey: GCODSUWFMIHFEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 179.26, ALogP 1.89, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CNC(C)Cc1ccc(C)cc1OC
InChIKey: XAGODLXNSULHOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 193.29, ALogP 2.15, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccnc(N(C)C)c1
InChIKey: AEUDTQVWCOHZBQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 327.41, ALogP 2.84, HBA 7, HBD 2, PSA 88.16, QED 0.76
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccnc(C(F)(F)F)c1
InChIKey: DPCVHBNVZHAFBU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 352.34, ALogP 3.79, HBA 6, HBD 2, PSA 84.92, QED 0.73
Compound (SMILES): Cc1ccc(CC(C)N)cc1
InChIKey: ZDHZDWSHLNBTEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was tested for binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 149.24, ALogP 1.88, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CCCc1ccc(CC(C)N)cc1
InChIKey: MRPZLQUGNPYVGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was tested for binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 177.29, ALogP 2.53, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WOVRTBFSWOVRST-ROUUACIJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Compound was evaluated for the ability to inhibit neutral endopeptidase purified from rabbit kidney
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.43, ALogP 1.47, HBA 4, HBD 4, PSA 115.73, QED 0.47
Compound (SMILES): CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: VKRKIYOVIZQICA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 531.63, ALogP 4.85, HBA 7, HBD 1, PSA 107.36, QED 0.29
Compound (SMILES): CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JURUDOAGUPKVFW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 531.63, ALogP 4.93, HBA 6, HBD 2, PSA 118.36, QED 0.3
Compound (SMILES): Cc1nc2ccc(Br)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: BRKWIMBSEICBCU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.33, ALogP 4.11, HBA 5, HBD 0, PSA 50.75, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)cc2)cc1
InChIKey: NEWUKDSOGFUGDE-CUPIEXAXSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 621.78, ALogP 3.59, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): CN(C)CCCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: HAZMQKHDVTUCEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 415.34, ALogP 4.28, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): CN(C)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: RMBTVBFZJFUISC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine/glutamic acid copolymer phosphorylation by epidermal growth factor receptor prepared of human A431
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 387.29, ALogP 3.5, HBA 6, HBD 2, PSA 65.97, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCc2ccc(N)cc2)c1=O
InChIKey: VQDCOMSLMASLMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of photolabeling of 34 kDa polypeptide in adenosine A1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.49, ALogP 2.25, HBA 8, HBD 3, PSA 145.23, QED 0.32
Compound (SMILES): COc1ccccc1CN(CC(NC(=O)CN1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(C)=O
InChIKey: PDJRNVXFLCXTET-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 569.53, ALogP 5.03, HBA 5, HBD 1, PSA 65.12, QED 0.37
Compound (SMILES): COc1ccccc1CN(CC(CC1CNc2ccccc21)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: KPWGWOUZQUTRKD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 555.72, ALogP 3.95, HBA 6, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): COc1ccccc1CN(CC(Cc1csc2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: RLZAHUJYUFOJFC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 570.76, ALogP 4.81, HBA 6, HBD 1, PSA 65.12, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1C(=O)NC(=O)[C@@H]1Cc1ccc(Br)cc1
InChIKey: SJRJXOQQVRWRHA-FWEHEUNISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 636.55, ALogP 2.85, HBA 6, HBD 4, PSA 140.73, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(-c2cccc(N)c2)c1)C(N)=O
InChIKey: QSSRCISVYCPJDP-YRCZKMHPSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 622.77, ALogP 2.86, HBA 7, HBD 6, PSA 172.46, QED 0.11
Compound (SMILES): c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YPUGLZQRXQQCSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards Sigma-1 receptor
Measurement: Ki = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 266.39, ALogP 3, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): OC[C@@H](O)[C@@H](O)CO
InChIKey: UNXHWFMMPAWVPI-ZXZARUISSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 122.12, ALogP -2.31, HBA 4, HBD 4, PSA 80.92, QED 0.34
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: HFYFOFMVURXVSD-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 2086 nM (pChEMBL 5.679999828338623)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Oc1cccc(-c2nc3ccccc3[nH]2)n1
InChIKey: BVNZJHVZTWOXDY-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 211.22, ALogP 2.33, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CN(C)CCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: WBGYUVVZVWPMCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 401.31, ALogP 3.89, HBA 6, HBD 2, PSA 65.97, QED 0.59
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: JXXBFGDUTSCHHW-CQSZACIVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was tested for TS activity against human Thymidylate synthase by tight binding kinetics
Measurement: Ki = 0.124 nM (pChEMBL 9.90999984741211)
Descriptors: MW 456.48, ALogP 2.43, HBA 8, HBD 5, PSA 175.73, QED 0.34
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccnnc1
InChIKey: OJMGRQBFCCRQMF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 285.33, ALogP 2.17, HBA 7, HBD 2, PSA 97.81, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(N)=O
InChIKey: KIJVXDJZFILBNC-UFYCRDLUSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.51, ALogP 1.27, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): Nc1ccc(CCn2c(=O)c3nc(-c4ccc(OCC(=O)O)cc4)[nH]c3n(CCc3ccc(N)cc3)c2=O)cc1
InChIKey: PAQHFWXGUKCBBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes
Measurement: Kd = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 540.58, ALogP 2.67, HBA 9, HBD 4, PSA 171.25, QED 0.2
Compound (SMILES): Clc1cccc2c1CN1CCCCCC1=N2
InChIKey: OMWVNMMKKOBHLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 234.73, ALogP 3.76, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): c1ccc2c(c1)CN1CCCCCCC1=N2
InChIKey: GCTYUVIIPGRTHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 214.31, ALogP 3.5, HBA 2, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): c1ccc2c(c1)CN1CCCCC1=N2
InChIKey: PZRHMLTUOQZGFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 186.26, ALogP 2.72, HBA 2, HBD 0, PSA 15.6, QED 0.61
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-GYZIEVATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain opioid receptor
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VYTSZGCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding torat brain mu opioid receptor
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-YTFADBMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): COc1ccc(CN(CC(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)C(C)=O)cc1
InChIKey: RIZNUGBEWDWVDN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 553.71, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.29
Compound (SMILES): COc1cccc(CN(CC(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(c3ccccc3)CC2)C(C)=O)c1
InChIKey: UEMMIMGZPQLHRL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 553.71, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.29
Compound (SMILES): C[C@@H]1c2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N[C@@H]1C
InChIKey: XRZVDYBGNZHQFO-JGVFFNPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.29, ALogP 3.47, HBA 3, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): Cc1nc(O)c2c(Sc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)c(C)ccc2n1
InChIKey: LAGJRJPGUGZVEY-MRXNPFEDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was tested for TS activity against human Thymidylate synthase by tight binding kinetics
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 455.49, ALogP 3.15, HBA 7, HBD 4, PSA 149.71, QED 0.4
Compound (SMILES): COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: ZCVDEBWDINFSGJ-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 553.71, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.29
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: ZCVDEBWDINFSGJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 553.71, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.29
Compound (SMILES): CN1CCN(NCCCNc2cc3c(Nc4cccc(Br)c4)ncnc3cn2)CC1
InChIKey: QZUOQDCANBALJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 471.41, ALogP 3.08, HBA 8, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): OCCN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: HESSFGACSQOVPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 447.34, ALogP 2.23, HBA 8, HBD 4, PSA 106.43, QED 0.38
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIKey: LPVIDWMPLXDLLH-BZSNNMDCSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Compound was evaluated for the ability to inhibit neutral endopeptidase purified from rabbit kidney
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.43, ALogP 0.44, HBA 5, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIKey: OYTARQUBYJLZTG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 402.46, ALogP 3.61, HBA 7, HBD 1, PSA 98.72, QED 0.48
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIKey: WXXSTUYYASQAAH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.93, ALogP 4.36, HBA 8, HBD 0, PSA 87.72, QED 0.37
Compound (SMILES): CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIKey: QHGCZFKPRKSRFB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.49, ALogP 3.7, HBA 8, HBD 0, PSA 87.72, QED 0.41
Compound (SMILES): CC1(C)CNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: MIKIBEZVSOANRK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 282.26, ALogP 3.66, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): C[C@H]1CC[C@H]2Nc3cc4nc(O)cc(C(F)(F)F)c4cc3[C@H]2C1
InChIKey: RYBPKDLLHPBKEV-IGJMFERPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 322.33, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: VGAAIQMKJKFJSO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity of [3H]- RA to baculovirus expressed human RAR alpha
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.57, ALogP 7.69, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC(=O)N(CCc1ccccc1)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: NRAXLCFQSOWEAL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 537.71, ALogP 4.11, HBA 4, HBD 2, PSA 71.68, QED 0.3
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CC=C(c2ccccc2)CC1)C(C)=O
InChIKey: RMRCMPQTTCGZTG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 550.7, ALogP 5.04, HBA 4, HBD 2, PSA 77.67, QED 0.27
Compound (SMILES): CC(=O)N(Cc1ccccc1Cl)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1
InChIKey: CBCYNWHALJOBSG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 564.17, ALogP 4.85, HBA 4, HBD 2, PSA 71.68, QED 0.37
Compound (SMILES): C[C@@H]1Cc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1
InChIKey: LXIKDZVYNYTHCI-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 282.26, ALogP 2.91, HBA 3, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): C[C@@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: JEKLOWJNFQMNLW-NKWVEPMBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.27, ALogP 3.88, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: APTPDUIHAKVUPO-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Compound was evaluated for the ability to inhibit neutral endopeptidase purified from rabbit kidney
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.46, ALogP 1.86, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1cnccc1N[C@H](COCCO)Cc1ccccc1)N1CCC(CCF)CC1
InChIKey: XLSCAIINAJTPLZ-JDXGNMNLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 612.77, ALogP 3.6, HBA 7, HBD 3, PSA 120.86, QED 0.21
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-CSKDIXIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCC(=O)N3)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: OFNHNCAUVYOTPM-IIIOAANCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2 receptor (unknown origin) expressed in RD-HGA16 cells assessed as calcium mobilization by fluorescence assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 3561.17
Compound (SMILES): COc1ccccc1CN(CC(Cc1ccccc1)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: IBWUZTJASHTQDR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 514.67, ALogP 3.59, HBA 5, HBD 1, PSA 65.12, QED 0.42
Compound (SMILES): COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
InChIKey: CVXJAPZTZWLRBP-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: FDPICUUOOJCCPW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 541.55, ALogP 6.32, HBA 5, HBD 0, PSA 61.53, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
InChIKey: GNIAQZVGIBOOFV-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 492.6, ALogP 2.6, HBA 5, HBD 3, PSA 133.42, QED 0.33
Compound (SMILES): N=C(N)N1CCC(CC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC4)CC1
InChIKey: XJJMRYCODRNFRY-GOTSBHOMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 551.67, ALogP 1.74, HBA 6, HBD 3, PSA 145.89, QED 0.37
Compound (SMILES): COc1ccc2oc(C(CN)CC(=O)O)cc2c1
InChIKey: GAGNHCLRQLUYCQ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 249.27, ALogP 1.96, HBA 4, HBD 2, PSA 85.69, QED 0.85
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCN(C(=N)N)CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: WTNNFEXMMMOYND-QTINZFDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): CS(=O)(=O)Nc1ccc(NCC2CN(c3ccccc3)CCN2)cc1
InChIKey: LJZGGUYZECFQST-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.48, ALogP 1.95, HBA 5, HBD 3, PSA 73.47, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc(NCC2CNCCN2c2ccccc2)cc1
InChIKey: AFYXROQLTFFXOK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 360.48, ALogP 1.95, HBA 5, HBD 3, PSA 73.47, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](C)C(N)=O
InChIKey: MXVVAGQPNRFTPO-FIRPJDEBSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.56, ALogP 0.39, HBA 6, HBD 5, PSA 146.44, QED 0.31
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C2CCCCC2)CC1)C(C)=O
InChIKey: HCKQHXNWJMHBJT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): CN(Cc1ccc2ccccc2c1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: WUFNRPZFAQJKKI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 577.58, ALogP 7.08, HBA 5, HBD 0, PSA 61.53, QED 0.1
Compound (SMILES): COc1ccc2c(c1)CC(C(CN)CC(=O)O)O2
InChIKey: LMEJRHCAEVMNNW-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.28, ALogP 1.05, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): Cc1nc(O)c2c(Oc3ccccc3)cccc2n1
InChIKey: OUVYZVDWHRACML-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.44, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)S(C)(=O)=O
InChIKey: SPAGCMPPUGYUHY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 589.76, ALogP 3.49, HBA 6, HBD 2, PSA 97.98, QED 0.26
Compound (SMILES): CNC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: VAGKBJKZOUYTSH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 568.72, ALogP 3.87, HBA 5, HBD 3, PSA 92.94, QED 0.26
Compound (SMILES): CCOC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: BRLRPZHZRJLASK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 583.73, ALogP 4.68, HBA 6, HBD 2, PSA 90.14, QED 0.25
Compound (SMILES): COC(=O)CC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: LPHUHRBYJJRLLM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 611.74, ALogP 3.62, HBA 7, HBD 2, PSA 107.21, QED 0.18
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(=O)c1ccccc1
InChIKey: KQMGYOWNUFZGRP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 615.78, ALogP 5.37, HBA 5, HBD 2, PSA 80.91, QED 0.2
Compound (SMILES): N=C(N)N1CCC(CC(=O)CN2C(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)CCO4)CCc3ccccc32)CC1
InChIKey: AOSMWCCQFQZLNO-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 539.66, ALogP 1.81, HBA 6, HBD 3, PSA 145.89, QED 0.36
Compound (SMILES): N/C(=N\O)c1ccc(CC(=O)CN2C(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)CCO4)CCc3ccccc32)cc1
InChIKey: HOTMTAXLUSKUTI-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki > 397 nM (pChEMBL 6.401000022888184)
Descriptors: MW 548.62, ALogP 2.15, HBA 7, HBD 3, PSA 151.39, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2C(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)CCO4)CCc3ccccc32)cc1
InChIKey: CDRQZRZODAGYKU-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 532.62, ALogP 2.34, HBA 6, HBD 3, PSA 142.65, QED 0.3
Compound (SMILES): O=C(Cc1ccc2[nH]ncc2c1)CN1CCCC[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1=O
InChIKey: GZROMADTORVLDW-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 282.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.56, ALogP 1.97, HBA 6, HBD 2, PSA 121.46, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCCN(C(=N)N)C1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: OVXLWDHTTVCCHN-RDPXIVEASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCc4cccnc4)cc23)c1
InChIKey: YXYVEDNSDFQKHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 407.27, ALogP 4.54, HBA 6, HBD 2, PSA 75.62, QED 0.51
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c(O)c1OC
InChIKey: YSXFFLGRZJWNFM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O
InChIKey: DDNPCXHBFYJXBJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of cow milk xanthine oxidase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): OCc1cccc(B(O)O)c1
InChIKey: HGTDLKXUWVKLQX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 151.96
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCCn4ccnc4)cc23)c1
InChIKey: IUQWETRSDSASNL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.31, ALogP 4.23, HBA 7, HBD 2, PSA 80.55, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCCCN(CC(=O)CC3CCN(C(=N)N)CC3)C2=O)cc1OC
InChIKey: OHXVOVZILGPZNN-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.63, ALogP 0.93, HBA 7, HBD 3, PSA 155.12, QED 0.33
Compound (SMILES): COc1cc(Cc2cc(N)nc(N)n2)cc(OC)c1OC
InChIKey: ZQMPUWBQWRAQIQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4314 nM (pChEMBL 5.369999885559082)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): Nc1nc(N)c2c(C#Cc3ccccc3)cccc2n1
InChIKey: JJIPCQLHXJBVJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Wild-type human DHFR
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 260.3, ALogP 2.19, HBA 4, HBD 2, PSA 77.82, QED 0.61
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)s1
InChIKey: ZCJLCJMVJJVEQE-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 490.61, ALogP 1.44, HBA 7, HBD 3, PSA 142.65, QED 0.38
Compound (SMILES): O=C1N(CCCC2CCCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: YHSGEKJDOIPDMT-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 605.8, ALogP 5.35, HBA 6, HBD 3, PSA 114.87, QED 0.21
Compound (SMILES): O=C1N(CCC2CCCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: OCHOGRRCVDSWQT-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 591.78, ALogP 4.96, HBA 6, HBD 3, PSA 114.87, QED 0.24
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1
InChIKey: KQFUXLQBMQGNRT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: LUJAXSNNYBCFEE-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): CC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: JQGRWTHEXNQLOJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.65, ALogP 4.07, HBA 4, HBD 2, PSA 71.68, QED 0.36
Compound (SMILES): CC(=O)N(Cc1ccccc1C(F)(F)F)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: BAWOEXVCFSAHRQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 591.68, ALogP 5.08, HBA 4, HBD 2, PSA 71.68, QED 0.27
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(=O)CC(=O)O
InChIKey: YVYUYBYHPPCPGT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 597.72, ALogP 3.53, HBA 6, HBD 3, PSA 118.21, QED 0.2
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(Cc2ccccc2)CC1)C(C)=O
InChIKey: FAIPAHUUUZBARZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 567.73, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.27
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)cc23)c1
InChIKey: JKSUBOCXWXIPAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 410.28, ALogP 3.91, HBA 6, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CCCCN(CC(=O)CC3CCN(C(=N)N)CC3)C2=O)c1
InChIKey: MORUABXGTUUVBD-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 166.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 509.63, ALogP 0.93, HBA 7, HBD 3, PSA 155.12, QED 0.33
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(O)cc(O)c2c1=O
InChIKey: RRYQDECFPVYHLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.29, ALogP 2.3, HBA 8, HBD 4, PSA 129.59, QED 0.53
Compound (SMILES): NC(=O)N(O)CC1COc2cc(Oc3ccccc3)ccc2O1
InChIKey: LFCZUZLWXCNZAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Ex vivo inhibition of 5-lipoxygenase was determined by the measurement of A-23187-stimulated LTB4 production in dog blood at 12 h, following intravenous administration at the dose of 1.0 mg/kg
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 316.31, ALogP 2.39, HBA 5, HBD 2, PSA 94.25, QED 0.67
Compound (SMILES): N=C(N)N1CCC(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)CC1
InChIKey: VVFLUHKCTNQCLU-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.61, ALogP 0.85, HBA 6, HBD 3, PSA 145.89, QED 0.38
Compound (SMILES): COC(=O)c1cccc(CS(=O)(=O)N[C@H](CC2CCN(C(=N)N)CC2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1.O=C(O)C(F)(F)F
InChIKey: GMNUCMZDXBOMPI-QTINZFDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: YBILVERDTDFGJX-VJFLRZMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 505.58, ALogP -1.55, HBA 7, HBD 9, PSA 231.77, QED 0.1
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: XIHAPGHWBYURAQ-BXIOBRHJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCC2CNCCN2c2ccccc2)cc1
InChIKey: YZCHWNNPTWRQKX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 388.49, ALogP 1.27, HBA 5, HBD 3, PSA 90.54, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNCC2CN(c3ccccc3)CCN2)cc1
InChIKey: UZPZDTUIIXEVNN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.51, ALogP 1.63, HBA 5, HBD 3, PSA 73.47, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCC2CN(c3cccc(Cl)c3)CCN2)cc1
InChIKey: YQIGZMOUSYESEY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.94, ALogP 1.92, HBA 5, HBD 3, PSA 90.54, QED 0.66