lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
InChIKey: SWMKMUPNXHWXRB-MYTDUKNMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was evaluated for the binding affinity towards mu-opioid receptor by displacement of [3H]DAMGO radioligand from guinea pig ileum
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.46, ALogP 2.48, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc(C#N)cc2)CCCC1.Cl
InChIKey: YRUCCFNGZYSXEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) receptor in rat heart homogenates
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 314.43, ALogP 3.26, HBA 4, HBD 0, PSA 53.33, QED 0.72
Compound (SMILES): CCCNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O.Cl
InChIKey: MPIJKUZSDZWJDR-HLRBRJAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.47, ALogP 4.26, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(Br)c2O
InChIKey: XAJYZZVCTFHTRT-YYLIZZNMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 334.21, ALogP 3.47, HBA 3, HBD 2, PSA 55.48, QED 0.88
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc(I)cc2)CCCC1.Cl
InChIKey: CDEQIXNTVGTHGW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) receptor in rat heart homogenates
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 415.32, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
InChIKey: SWMKMUPNXHWXRB-DFANMMSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was evaluated for the binding affinity towards mu-opioid receptor by displacement of [3H]DAMGO radioligand from guinea pig ileum
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 382.46, ALogP 2.48, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): Cl.Cl.N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: JGAWWMAFPUHTPC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.55, ALogP 3.66, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): Cl.NO
InChIKey: WTDHULULXKLSOZ-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 33.03, ALogP -0.67, HBA 2, HBD 2, PSA 46.25, QED 0.35
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl
InChIKey: VIDRYROWYFWGSY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): Cc1ccc(SCC2NC(c3c[nH]c4c(N)ncnc34)C(O)C2O)cc1.Cl
InChIKey: UXDWTBDXWMIQSK-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 371.47, ALogP 1.38, HBA 7, HBD 5, PSA 120.08, QED 0.44
Compound (SMILES): CCCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIKey: UEPZRWWSDWFCLO-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 0.214 nM (pChEMBL 9.670000076293945)
Descriptors: MW 323.42, ALogP 0.42, HBA 7, HBD 5, PSA 120.08, QED 0.51
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSc4ccccc4)C(O)C3O)cnc1-2
InChIKey: ZHXYXWCBHSSJSZ-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 357.44, ALogP 1.02, HBA 7, HBD 5, PSA 120.08, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)nn2)CC1.Cl
InChIKey: QLNQTOUHPNPLEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M2 by measuring displacement of [3H]- NMS ligand from rat cardiac cells.
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): COc1ccc2c(CCCCN3CCC[C@H](C)C3)cccc2c1.Cl
InChIKey: YFLXATJUWJQEAU-LMOVPXPDSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSc4ccc(F)cc4)C(O)C3O)cnc1-2
InChIKey: WDVKTDOJDNWIMD-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.43, ALogP 1.16, HBA 7, HBD 5, PSA 120.08, QED 0.43
Compound (SMILES): Cc1cccc(SCC2NC(c3c[nH]c4c(N)ncnc34)C(O)C2O)c1.Cl
InChIKey: BXQXIMOTHFYWOH-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 0.628 nM (pChEMBL 9.199999809265137)
Descriptors: MW 371.47, ALogP 1.38, HBA 7, HBD 5, PSA 120.08, QED 0.44
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSCCF)C(O)C3O)cnc1-2
InChIKey: OGUXITZCKPCHQB-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 327.39, ALogP -0.07, HBA 7, HBD 5, PSA 120.08, QED 0.49
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: BCZHWHQKKPEORG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was evaluated for the binding affinity towards dopamine receptor D2 at high affinity state.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 303.79, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MIBSKSYCRFWIRU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): COc1ccc2c(CCCCN3CCCCC3(C)C)cccc2c1.Cl
InChIKey: OUYFLHNTFAPYSW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 325.5, ALogP 5.44, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Br)C(c2ccccc2)C1
InChIKey: CTAUBYSSTAODOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was evaluated for the binding affinity towards dopamine receptor D2 at high affinity state.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSc4ccc(Cl)cc4)C(O)C3O)cnc1-2
InChIKey: ZQXCTSNNZPEXMO-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 391.88, ALogP 1.67, HBA 7, HBD 5, PSA 120.08, QED 0.43
Compound (SMILES): CCSCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.Cl
InChIKey: XJZAUBHVIDJLLS-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 0.266 nM (pChEMBL 9.569999694824219)
Descriptors: MW 309.4, ALogP 0.03, HBA 7, HBD 5, PSA 120.08, QED 0.54
Compound (SMILES): COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1.Cl
InChIKey: AVNWMQBDLHCHGQ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: YZNSCJWNEXVXHR-NADGDQOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.87, ALogP 1.8, HBA 9, HBD 7, PSA 214.45, QED 0.12
Compound (SMILES): Cl.OC[C@H]1N[C@@H](c2c(F)[nH]c3c(O)ncnc23)C(O)[C@H]1O
InChIKey: VSPJZZGQNHCYOA-YVWICRRGSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 284.25, ALogP -1.47, HBA 7, HBD 6, PSA 134.52, QED 0.4
Compound (SMILES): Cl.Nc1[nH]cnc2c(C3NC(CSCCO)C(O)C3O)cnc1-2
InChIKey: AQTUTBNKPUUFLR-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.39, ALogP -1.05, HBA 8, HBD 6, PSA 140.31, QED 0.38
Compound (SMILES): Cl.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: YEWHJCLOUYPAOH-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 23990 nM (pChEMBL 4.619999885559082)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: YAEZFDKWOWTEDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dopamine receptor D2 agonist activity was determined for inhibition of the constrictor response to electrical stimulation in an isolated perfused rabbit ear artery preparation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VAHMWGICKYTGSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine transporter (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: RXKMOPXNWTYEHI-RDRKJGRWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: WLXGFAVTAAQOFH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc2c(CCCCN3CCCC(C)(C)C3)cccc2c1.Cl
InChIKey: RYDDKYSKNLTOCC-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 325.5, ALogP 5.29, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21.Cl
InChIKey: NQQIUPCHXZFDIL-QLOBERJESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine receptor D1
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: YZYRTEYMUTWJPL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIKey: CFWPKYBBXBANLU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.85, ALogP 4.24, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): CCCC(N)Cc1ccccc1.Cl
InChIKey: GWJPRPRMGSJFLL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated serotonin uptake in rat synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 163.26, ALogP 2.36, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): COc1ccc2c(CCCN3CCCC[C@H]3C)cccc2c1.Cl
InChIKey: UNFSRNQGFAYCLF-PKLMIRHRSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 297.44, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O.Cl
InChIKey: SBBJJLDNKNNWFJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 327.42, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): COc1ccc2c(CCCN3CCCCC3)cccc2c1.Cl
InChIKey: MCFPYFNQAUCIQW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 283.42, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1
InChIKey: MPUXHYAESINHEP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain Phosphodiesterase 2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 357.37, ALogP 4.21, HBA 6, HBD 1, PSA 93.84, QED 0.42
Compound (SMILES): Cl.Cl.Clc1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1
InChIKey: ODWHIOVNICEETI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain Phosphodiesterase 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.82, ALogP 4.96, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): Cl.c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: DJSKYHZJDGUXPQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.43, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cl.Oc1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IGESLPSCZXQUKS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1ccc2c(CCCN3CCC[C@H](C)C3)cccc2c1.Cl
InChIKey: KFIZQAALWFUBHA-NTISSMGPSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 297.44, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCC1CN=C(N)C1.Cl
InChIKey: FPPOUWBAWOILPS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): Cl.NC1=NCCC1
InChIKey: JEBHLIYFPKISBI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 84.12, ALogP 0.14, HBA 2, HBD 1, PSA 38.38, QED 0.45
Compound (SMILES): Cl.O=C1c2ccccc2CCC12CCN(Cc1ccc([N+](=O)[O-])cc1)CC2
InChIKey: KZMJJEWOKSJHID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 350.42, ALogP 4.01, HBA 4, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): Cl.O=C1c2ccccc2CCC12CCN(Cc1ccc(F)cc1)CC2
InChIKey: XHCWPGHBGKOGLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 323.41, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): Cl.O=C1c2ccccc2CCC1C1CCN(Cc2ccc(F)cc2)CC1
InChIKey: XIXSLDMOEJTCCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.44, ALogP 4.48, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): C#CCN(C)CCCCCCC.Cl
InChIKey: WXFRDRXSMTVUOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A of rat liver mitochondrial membranes
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 167.3, ALogP 2.52, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): C#CCN(C)C(C)CCC.Cl.O=C(O)C(=O)O
InChIKey: UMQUDFCEPLKPGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A of rat liver mitochondrial membranes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 139.24, ALogP 1.74, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): C#CCN(C)C(C)CC.Cl.O=C(O)C(=O)O
InChIKey: GNKDFRRVXFXWNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A of rat liver mitochondrial membranes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 125.22, ALogP 1.35, HBA 1, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): Cl.O=C1c2ccccc2CCC1C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: YJFYTKBPTWCDCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.45, ALogP 5.36, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Br.CC(C1CC1)N1CCC(C2CCc3ccccc3C2=O)CC1
InChIKey: UOTPYULTEHYCJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 297.44, ALogP 3.94, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(CN2CCC3(CCc4ccccc4C3=O)CC2)cc1.Cl
InChIKey: RMNALUXJWOCIAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 361.53, ALogP 5.4, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): C#CCN(C)C(C)CCCCCCCCCC.Cl
InChIKey: WMUKXTAFQICWDE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A of rat liver mitochondrial membranes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 237.43, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): COc1ccc(CN2CCC3(CCc4ccccc4C3=O)CC2)cc1.Cl
InChIKey: YMIJYXBXWQUXNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.45, ALogP 4.11, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCCCCC1N=C(N)CC1C.Cl
InChIKey: UACZNFHCLLGRTD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 168.28, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): C#CCN(C)C(C)CCCCCCCC.Cl
InChIKey: FEOUVGYYXXDVEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A of rat liver mitochondrial membranes
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 209.38, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.41
Compound (SMILES): Cl.OC1c2ccccc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: WHRWZSCNJHHXMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.46, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cl.O=C1c2ccccc2CCC12CCN(CC1CCCCC1)CC2
InChIKey: XFNVJEAESHOKTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 311.47, ALogP 4.48, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Br.O=C1c2ccccc2CCC1C1CCN(CC2CC2)CC1
InChIKey: QBFQIXKRWLPUCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 283.41, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1.Cl
InChIKey: HBITVWHEDYQNAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 450.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 321.42, ALogP 3.91, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cl.O=C1c2ccccc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: QHPXVDMSJUUIHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 2189 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.45, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): Br.O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
InChIKey: QLZIAKMYJFJBKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cl.O=C1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: TVTOPHUMVRLCHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 3506 nM (pChEMBL 5.460000038146973)
Descriptors: MW 305.42, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): C#CCN(C)C(CC)CC.Cl
InChIKey: OQWBIDLBNHEDLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A of rat liver mitochondrial membranes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 139.24, ALogP 1.74, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)(c1ccccc1)c1ccccc1.Cl
InChIKey: SRRYWGKCXJTOCL-YVKVFZITSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 447.62, ALogP 4.01, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): Cl.O=C(CCCN1CCC2(CCc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: ORBUHQIBHKPCNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.48, ALogP 4.7, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): Cl.O=C1c2cccc(F)c2CCC1C1CCN(CCc2ccccc2)CC1
InChIKey: MOHGHOWMUPTEIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.46, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccccc2)C1.Cl
InChIKey: OLJNINNFAOHHOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1035.2 nM (pChEMBL 5.989999771118164)
Descriptors: MW 349.47, ALogP 4.34, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCCCC1N=C(N)CC1C.Cl
InChIKey: LZUMPBAFPSELNB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 154.26, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2cccc(Cc3ccccc3)c2)c1.Cl
InChIKey: YKDPYMFGMQBDIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.54, ALogP 4.9, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): Cl.NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(C2CCCCC2)C2CCCCC2)CC1
InChIKey: GNELYSWPVVRJKI-CQDXOTJKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.69, ALogP 4.78, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): Cc1cn2ccnc(N3CCNCC3)c2n1.Cl
InChIKey: LTYSNVXFXGUEMF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)c1.Cl
InChIKey: PJBOIQKZYHCKCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 432.52, ALogP 4.54, HBA 5, HBD 1, PSA 67.87, QED 0.38
Compound (SMILES): Cl.O=C1c2ccccc2CCC1C1CCN(Cc2ccccc2)CC1
InChIKey: GOSNUXJNHPZKLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 319.45, ALogP 4.34, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIKey: YMBZLZFPBCLIFC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 544.69, ALogP 7.3, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): CC1CCC(N)=N1.Cl
InChIKey: DOESRNRMSZKBBS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 98.15, ALogP 0.53, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIKey: MEHTURBOUJAWBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 352.48, ALogP 2.37, HBA 5, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): Cl.O=C1c2ccc(Cl)cc2CCC1C1CCN(CCc2ccccc2)CC1
InChIKey: CWHRJHRFGKBIQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.92, ALogP 5.04, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCCCC1N=C(N)CC1C(F)(F)F.Cl
InChIKey: BWGVYBXEGKLGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 222.25, ALogP 2.87, HBA 2, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): Cc1cn2ccnc2c(N2CCNCC2)n1.Cl
InChIKey: ZZAFXLAVAYKWAE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CC#CCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIKey: FQPFEPDPZROXDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.5, ALogP 4.18, HBA 6, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CC1CCN=C1N.Cl
InChIKey: RRFQVAMNRYKIJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CCCc1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: BCDJOCPOMXIKTE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 245.33, ALogP 1.09, HBA 5, HBD 1, PSA 45.46, QED 0.88
Compound (SMILES): Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(CN3CCOCC3)cc2)cs1
InChIKey: SLPYEXZIHQAFAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 366.46, ALogP 1.46, HBA 6, HBD 1, PSA 89.7, QED 0.81
Compound (SMILES): CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: AOEYWLUZVGCBGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 368.48, ALogP 2.17, HBA 6, HBD 2, PSA 100.7, QED 0.73
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccccc3c2)c1.Cl
InChIKey: QPXOBVCYYVCXDB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 378.47, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIKey: QQQIGPHTAGIFNU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 530.67, ALogP 6.91, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): Cl.N=C(N)c1ccc2[nH]c(Cc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: DAYQQTRNIVUDTR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 332.37, ALogP 1.6, HBA 4, HBD 6, PSA 157.1, QED 0.25
Compound (SMILES): CN1CCC2(CCc3ccccc3C2=O)CC1.Cl
InChIKey: LUIAJWPVNWGFAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 229.32, ALogP 2.53, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1.Cl
InChIKey: VQQOVTXLJDVTLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In vitro inhibitory activity against human 11 beta hydroxysteroid dehydrogenase type 1 using scintillation proximity assay (SPA)
Measurement: IC50 = 3341 nM (pChEMBL 5.480000019073486)
Descriptors: MW 428.97, ALogP 2.22, HBA 6, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIKey: GGYXOYKCGZJZHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 388.54, ALogP 1.97, HBA 6, HBD 2, PSA 106.33, QED 0.75
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3cnc(CNC4CC4)cn3)[C@H]21.Cl
InChIKey: HWPSYMARTMTZTA-UNLWNTODSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.52, ALogP 0.39, HBA 7, HBD 1, PSA 112.57, QED 0.71
Compound (SMILES): Cc1cnc(N2CCNCC2)c2ncc(C)n12.Cl
InChIKey: YBCJZAJRABKCTJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 231.3, ALogP 0.76, HBA 5, HBD 1, PSA 45.46, QED 0.79
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIKey: WNQCPYQLGGSPCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 502.61, ALogP 6.13, HBA 6, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): CCOC(=O)CN(C)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1.Cl
InChIKey: CSQRAUPZNYXKFE-COBSGTNCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 560.68, ALogP 0.62, HBA 7, HBD 4, PSA 174.99, QED 0.18
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21.Cl
InChIKey: HCEUESUXJOAMBT-GBEOHXTHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 399.56, ALogP 1.01, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: SERLNEZEYFAWQD-MBXXSUCOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 538.63, ALogP 2.36, HBA 6, HBD 4, PSA 171.52, QED 0.14
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: NLMHPVIKQSSJKV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 403.51, ALogP 0.84, HBA 4, HBD 4, PSA 128.38, QED 0.42
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: HVLSJACRSUDQQE-ZMAGUBGDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 532.67, ALogP 2.93, HBA 4, HBD 5, PSA 144.17, QED 0.18
Compound (SMILES): Cl.NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1
InChIKey: MEFRXVCVSGTWJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.52, ALogP 1.06, HBA 7, HBD 1, PSA 106.77, QED 0.8
Compound (SMILES): Cl.NS(=O)(=O)c1cc(C(=O)c2cccc(CN3CCOCC3)c2)cs1
InChIKey: HYKCGFNZYSLYER-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 366.46, ALogP 1.46, HBA 6, HBD 1, PSA 89.7, QED 0.81
Compound (SMILES): CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1.Cl
InChIKey: MSQRQMIESCBMGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.54, ALogP 1.97, HBA 6, HBD 2, PSA 106.33, QED 0.75
Compound (SMILES): CC(C)c1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: FAQXHZLDLNHSNO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 245.33, ALogP 1.26, HBA 5, HBD 1, PSA 45.46, QED 0.87
Compound (SMILES): Cc1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: LGGQUOVQVDMWKJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): Cl.N=C(N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: SERLNEZEYFAWQD-BROMNNCMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 538.63, ALogP 2.36, HBA 6, HBD 4, PSA 171.52, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: ZQCLVOSVAJFCDT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 605.32, ALogP 6.38, HBA 5, HBD 2, PSA 87.97, QED 0.26
Compound (SMILES): CCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.Cl
InChIKey: XZNREVLWPYBZJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TIn vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.58, ALogP 5.81, HBA 3, HBD 1, PSA 30.49, QED 0.42
Compound (SMILES): CCOC(=O)CN(C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1.Cl
InChIKey: WCLSRRNZZCPWBY-QXWFTVPKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 628.8, ALogP 2.32, HBA 7, HBD 4, PSA 174.99, QED 0.16
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]21.Cl
InChIKey: JBNLFTKHQUYTHL-UANXYBPYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.52, ALogP 0.93, HBA 7, HBD 0, PSA 104.03, QED 0.69
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: HVLSJACRSUDQQE-UKBNZDFYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 532.67, ALogP 2.93, HBA 4, HBD 5, PSA 144.17, QED 0.18
Compound (SMILES): CCOC(=O)C1CCN(C(=O)[C@H](CC(=O)NCC2CCCN(C(=N)N)C2)NS(=O)(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: LCXGUVOYXOBMPA-ANXYTEBKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 600.74, ALogP 1.4, HBA 7, HBD 4, PSA 174.99, QED 0.18
Compound (SMILES): CCOC(=O)CN(C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1.Cl
InChIKey: WIDVUBRMQGSIEW-RIAYWLAYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 586.72, ALogP 1.15, HBA 7, HBD 4, PSA 174.99, QED 0.16
Compound (SMILES): COCCNC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.Cl
InChIKey: WNWRCAAOAJCHPH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 692.4, ALogP 5.45, HBA 7, HBD 3, PSA 126.3, QED 0.18
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)nc4)c3Cl)c2n1.Cl.Cl.Cl
InChIKey: CIQZAYIRXAFBCL-YKWNPSABSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 655.54, ALogP 6.26, HBA 7, HBD 2, PSA 126.41, QED 0.17
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.Cl
InChIKey: LHGOSZJQGYTHPN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 633.33, ALogP 6.28, HBA 6, HBD 2, PSA 105.04, QED 0.22