lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: TYRGLVWXHJRKMT-MRVPVSSYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: NAAA Assay: Recombinant NAAA or native rat lung NAAA was incubated at 37 °C. for 30 min in 0.2 ml of sodium hydrogen phosphate buffer (50 mM, pH 5.0) containing 0.1% Triton X-100, 3 mM dithiothreitol (DTT) and 50 mM heptadecenoylethanolamide as substrate. The reaction was terminated by the addition of 0.2 ml cold methanol containing 1 mmol of heptadecanoic acid (HDA, NuChek Prep, Elysian, Minn.). Samples were analyzed by LC/MS (liquid chromatography/mass spectrometry). Heptadecanoic acid was eluted on an XDB Eclipse C18 column isocratically at 2.2 ml/min for 1 min with a solvent mixture of 95% methanol and 5% water, both containing 0.25% acetic acid and 5 mM ammonium acetate. The column temperature was 50 °C. ESI was in the negative mode, capillary voltage was 4 kV, and fragmentor voltage was 100 V. N2 was used as drying gas at a flow rate of 13 liters/min and a temperature of 350 °C. Nebulizer pressure was set at 60 psi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.23, ALogP 1.39, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(C)CC(SCC1CCCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIKey: CFCWWXNJEBXTDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.56, ALogP 6.41, HBA 4, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(SC1CCCC1)C1CCCC1
InChIKey: RPLIDZHZRNKTNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.51, ALogP 5.92, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CC1CCC(C)N1CCc1c[nH]c2ccc(-c3cccs3)cc12
InChIKey: GRSKIEPWQOSYKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 324.49, ALogP 5.31, HBA 2, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Cl.NC(N)=NCCCC(NC(=O)[C@@H]1CS[C@H]2CC[C@@H](Cc3ccccc3)C(=O)N21)C(=O)c1nc2ccccc2s1
InChIKey: OWZFCTFTQBODDG-YOJMOBHASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 564.74, ALogP 2.94, HBA 7, HBD 3, PSA 143.77, QED 0.15
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: YQRDYMFXKSXYNJ-UTARDKEYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for the inhibition of binding of [3H]SP in human IM-9 cells
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426.6, ALogP 5.47, HBA 3, HBD 1, PSA 24.5, QED 0.54
Compound (SMILES): Clc1ccccc1CN[C@H]1C2CCCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: BEXOTYMLUDAROH-HMCKCBAOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for the inhibition of binding of [3H]SP in human IM-9 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 431.02, ALogP 6.11, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): c1csc(-c2ccc3[nH]cc(CCN4CCCC4)c3c2)c1
InChIKey: OYZHICOMJJQVRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 296.44, ALogP 4.53, HBA 2, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1CSc1ccccc1
InChIKey: WRJHTBIEXIBUPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 310.37, ALogP 4.3, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O
InChIKey: KUSKJEWEPSLVPY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.4, ALogP 4.05, HBA 5, HBD 1, PSA 92.44, QED 0.67
Compound (SMILES): CCn1nc(CCc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: DXAUQEOHONCARU-FFPQSLRISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 600.82, ALogP 6.76, HBA 5, HBD 1, PSA 61.6, QED 0.26
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: ZLYNHSASOQYQSU-ABAVYFCKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 572.77, ALogP 6.17, HBA 5, HBD 1, PSA 61.6, QED 0.3
Compound (SMILES): Cc1ccc(CCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: YRPDIYSYXUCGAU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 441.37, ALogP 4.7, HBA 5, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): Cc1cc2c(cc1CCc1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: DPFGKRGYAJNPCN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 485.38, ALogP 4.43, HBA 7, HBD 1, PSA 90.66, QED 0.56
Compound (SMILES): CCCCC(NC(=O)C(Cc1ccccc1)C(C)S)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: QXLWGPXGKOGWFM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.63, ALogP 3.36, HBA 5, HBD 5, PSA 115.73, QED 0.28
Compound (SMILES): C[P@@](=O)(c1ccccc1)N(CCc1ccccc1)CC(=O)NO
InChIKey: LMQSRMOBSSJUST-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 332.34, ALogP 2.27, HBA 3, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): COc1ccc(C(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)cc1
InChIKey: UFOMLGCSEHLELA-HYPLKVSASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The negative logarithm of the concentration of antagonist that inhibits 50% of the binding of 125 I-labeled leuprolide to the rat pituitary LHRH receptor
Measurement: Ki = 0.05248 nM (pChEMBL 10.279999732971191)
Descriptors: MW 1486.14
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCF)C(C2)N(CC2CC2)CCC314
InChIKey: HJNCNAIGIZQYNY-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 473.59, ALogP 4.44, HBA 4, HBD 2, PSA 49.52, QED 0.56
Compound (SMILES): C#Cc1cccc2c1c(C(O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)N(C)C
InChIKey: BVMRYQJBOWKAAH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 481.53, ALogP 4.47, HBA 6, HBD 1, PSA 76.18, QED 0.38
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4nccnc4cc23)c1
InChIKey: ZZAZKOOJVIBTOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 carcinoma cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 352.2, ALogP 4.08, HBA 5, HBD 1, PSA 63.59, QED 0.55
Compound (SMILES): CCCCCC(=O)OCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: BWJOJZPMFILAAD-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 368.51, ALogP 4.03, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CCCC(=O)OCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: SHABOUXXWAZWRG-NVNXTCNLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.46, ALogP 3.25, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCN(CC)CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: NQUUIXIBNFFYTG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 461.5, ALogP 2.8, HBA 6, HBD 2, PSA 91.34, QED 0.32
Compound (SMILES): Cc1ccc(OCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: VUORJVHDOWDKQI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of I-ET-1 binding to human Endothelin A receptor
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 443.34, ALogP 4.5, HBA 6, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): Cc1cc(C)c(CCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: UICXKCWFYWPAOT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.43, ALogP 5.32, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C(\C)c2cccc(NS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)cc3)c2)SC1=S
InChIKey: WYFWVAPZDPRJJE-SWKFRHMKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 774.96, ALogP 5.11, HBA 11, HBD 3, PSA 177.28, QED 0.09
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)OCc1ccc(Cc2c[nH]cn2)cc1
InChIKey: WSTPVVXWZQCSMU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.24, ALogP 5.06, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZDXOSPCICVVJEN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.36, ALogP 5.36, HBA 2, HBD 3, PSA 69.81, QED 0.47
Compound (SMILES): CCC(C)(C)NCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: FZNZRIKPDLTUEG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig atria
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 338.45, ALogP 3.58, HBA 4, HBD 2, PSA 53.85, QED 0.65
Compound (SMILES): CC(C)(C)NCC(O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): CCCCCc1ccc(/C=C/C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: HUNHHUAGWDAVDL-BUHFOSPRSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]ICI from cysteinyl leukotriene receptor 1 in Hartley guinea pig lung membrane after 30 mins by liquid scintillation counting method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.45, ALogP 4.88, HBA 4, HBD 2, PSA 96.61, QED 0.41
Compound (SMILES): O=C(O)C(CS)NCCc1ccccc1
InChIKey: TZUOMPROKVAFNT-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 225.31, ALogP 1.2, HBA 3, HBD 3, PSA 49.33, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(CS)C(=O)O
InChIKey: GDNSMKTVZMONTN-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 225.31, ALogP 1.5, HBA 3, HBD 2, PSA 40.54, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc3[nH]cc(CCN(C)C)c3c2)s1
InChIKey: WILOFOZUFXLLII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 284.43, ALogP 4.31, HBA 2, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): NC1=NC(C2CC2)Nc2ccccc21
InChIKey: MXQUJZRTIGEIOF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 187.25, ALogP 1.55, HBA 3, HBD 2, PSA 50.41, QED 0.7
Compound (SMILES): O=CC(O)CO
InChIKey: MNQZXJOMYWMBOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of glyceraldehyde reduction activity of human AKR1B1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 90.08, ALogP -1.46, HBA 3, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccoc1
InChIKey: LDZMHMVIHUHHKB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.37, ALogP 4, HBA 6, HBD 1, PSA 92.69, QED 0.69
Compound (SMILES): N#Cc1c(-c2ccc(NC(=O)CCN3CCCCC3)cc2)cc(-c2ccccc2O)nc1N
InChIKey: ZIQRCRLKOKPCOL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 4.39, HBA 6, HBD 3, PSA 115.27, QED 0.52
Compound (SMILES): Clc1ccc(-c2ccc3[nH]cc(CCN4CCCC4)c3c2)s1
InChIKey: RRPWCTALHQAPCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 330.88, ALogP 5.19, HBA 2, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): C1=CCN(CCc2c[nH]c3ccc(-c4cccs4)cc23)C1
InChIKey: LKKUCWJBPPXBRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 294.42, ALogP 4.31, HBA 2, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): COC[C@@H]1CCCN1CCc1c[nH]c2ccc(-c3cccs3)cc12
InChIKey: JPQGCWNLEUEINE-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 340.49, ALogP 4.55, HBA 3, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): OC[C@@H]1CCCN1CCc1c[nH]c2ccc(-c3cccs3)cc12
InChIKey: VWTQLLNPBQMWDB-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 326.47, ALogP 3.9, HBA 3, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccccc32)C1=O
InChIKey: NMDGEPVFVYVILO-RBNQXFGJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.37, ALogP 1.1, HBA 7, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(F)cc1c2C(=O)O
InChIKey: BXZNPPRHZXWPSN-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against topoisomerase I obtained from calf thymus
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 410.36, ALogP 1.92, HBA 7, HBD 2, PSA 118.72, QED 0.48
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: PUVUKKVXAWYCGE-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time dependent inhibition constant against porcine pepsin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 556.75, ALogP 1.66, HBA 7, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3c(Cl)cccc32)C1=O
InChIKey: RBULXOYFAYOGMP-XISXUPMFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.81, ALogP 1.76, HBA 7, HBD 2, PSA 114.7, QED 0.53
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(C)cc32)C1=O
InChIKey: OTJCXQYCTIYIPM-YAECTWJJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.39, ALogP 1.41, HBA 7, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc4c(cc32)OCCO4)C1=O
InChIKey: QZRADZQCTKBSSH-WOJGMQOQSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 450.4, ALogP 0.88, HBA 9, HBD 2, PSA 133.16, QED 0.48
Compound (SMILES): Cc1ccc(/C=C/c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: YILAMABQGCKEKO-VOTSOKGWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 453.38, ALogP 5.4, HBA 5, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2ccc3c(c2)OCO3)c1Br
InChIKey: DQEQKWIRFOZGIA-DUXPYHPUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 469.34, ALogP 4.51, HBA 7, HBD 1, PSA 90.66, QED 0.59
Compound (SMILES): CC(C)CC(S)CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: YEXFSKCFFQBJBR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.61, ALogP 2.97, HBA 5, HBD 5, PSA 115.73, QED 0.3
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCc4ccsc4)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@@H]2OC
InChIKey: YMOJFSHKZITKAT-CGGNMZDOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 874.15, ALogP 6.1, HBA 13, HBD 3, PSA 178.36, QED 0.16
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccn3C)[nH]c2n(CCC)c1=O
InChIKey: XBOXCRDEMMDQJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 315.38, ALogP 1.71, HBA 6, HBD 1, PSA 77.61, QED 0.78
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: QSFJZGINKPYVRC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 452.45, ALogP 4.27, HBA 5, HBD 2, PSA 88.1, QED 0.32
Compound (SMILES): CO[C@@H]1[C@H](OC(C)=O)CC[C@]2(CO2)[C@H]1/C(C)=N/OCc1ccccc1
InChIKey: NCRYCUMCKGOYJF-VRGQFVKQSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 347.41, ALogP 2.7, HBA 6, HBD 0, PSA 69.65, QED 0.34
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: QTGSINBFNYAXSI-HYRLGQOJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 546.73, ALogP 5.64, HBA 5, HBD 1, PSA 61.6, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC(N)C(=O)c1ccncc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC(N)C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: WGWPBHBZVYAVTQ-HQDLIPOVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The negative logarithm of the concentration of antagonist that inhibits 50% of the binding of 125 I-labeled leuprolide to the rat pituitary LHRH receptor
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 1535.26
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(NC2CCCC2)[nH]1
InChIKey: KBEMBRRTXOGSLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 305.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCN1CCN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](/C(C)=N/OCC3CCCCC3)[C@@H]2OC)CC1
InChIKey: UXFTWWWBYPYRPI-BGQPIGFOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.61, ALogP 3.3, HBA 7, HBD 0, PSA 76.13, QED 0.34
Compound (SMILES): Cc1nc2cnccc2n1CC(=O)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12
InChIKey: GYPDWEMMDNUGPB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.49, ALogP 4.91, HBA 6, HBD 0, PSA 73.02, QED 0.36
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(N)=O)C(C)C)cc1
InChIKey: ZLNBTVYNXDCEPU-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 707.83, ALogP 2.29, HBA 7, HBD 7, PSA 229.13, QED 0.14
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc2c(c1)CC(=O)N2)N1CCC(c2ccccc2)CC1
InChIKey: HJRGLUUTXXPQKZ-OYHNWAKOSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Tested for the NMDA antagonist activity using a functional assay, by protection of cultured hippocampus neurons from the toxic effects of extracellularly applied glutamate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.46, ALogP 3.48, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C1Cc2cc(C(O)CN3CCC(Cc4ccc(F)cc4)CC3)ccc2N1
InChIKey: JZAYUGIZPPLLGT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Tested for the NMDA antagonist activity using a functional assay, by protection of cultured hippocampus neurons from the toxic effects of extracellularly applied glutamate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.45, ALogP 3.31, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): Cc1cc(C)c(/C=C/c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: CCUNAVNTYAROJU-AATRIKPKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.41, ALogP 5.7, HBA 5, HBD 1, PSA 72.2, QED 0.52
Compound (SMILES): Cc1ccc(/C=C/c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: MJRUDXHMLOPTDG-VOTSOKGWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.38, ALogP 5.4, HBA 5, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): CN(CC1CCN(Cc2ccc(F)cc2)CC1)CC(c1ccccc1)c1ccccc1
InChIKey: HPACYBRVSCXHGD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 416.58, ALogP 5.8, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): Fc1ccc(C(NCC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: LNLLTFKWNPVQFV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 420.55, ALogP 5.6, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): CCCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: PKDPPGRNXLDXPE-KGENOOAVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCc2ccc(Cc3c[nH]cn3)cc2)c1
InChIKey: QUBQIVDGWLCDHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 334.42, ALogP 3.94, HBA 2, HBD 3, PSA 69.81, QED 0.66
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)OCc1ccc(Cc2c[nH]cn2)cc1
InChIKey: ZKLBGTZDKMEPTO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.24, ALogP 5.06, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: URSRZNMIPYZUNU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.49, ALogP 3.41, HBA 3, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): Cc1cc(C)c(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: KIFCJFDMMVRHIY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of I-ET-1 binding to human Endothelin A receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.4, ALogP 5.11, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2CC(=O)N(C)C
InChIKey: QWRZFPWDMNOMCA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 509.57, ALogP 3.85, HBA 8, HBD 0, PSA 99.32, QED 0.24
Compound (SMILES): O=C(c1ccccc1)c1c[nH]nc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: DVADDWCVKWRTAC-QTKNLHBISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 554.74, ALogP 5.57, HBA 5, HBD 2, PSA 89.53, QED 0.34
Compound (SMILES): CCC(CC)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: VGAHBVMCYNCLAQ-ABAVYFCKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 574.78, ALogP 6.42, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): CC(=O)NCC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BMDLZZBNFZPPNM-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 566.57, ALogP 6.41, HBA 3, HBD 1, PSA 52.65, QED 0.31
Compound (SMILES): CN(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RKCYJNRDUDBTDT-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 527.51, ALogP 5.39, HBA 3, HBD 2, PSA 65.2, QED 0.35
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5s4)CC3=O)ccc12
InChIKey: WRYZJUOXGNFVGW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 438.94, ALogP 3.32, HBA 7, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5ccc(Cl)cc5o4)CC3=O)ccc12
InChIKey: RHNOCRDXDQOBDB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki >> 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 422.88, ALogP 2.85, HBA 7, HBD 1, PSA 101.38, QED 0.54
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCNCC3)[C@@H]12
InChIKey: HBTKBVHHHHARGJ-UDFCFZJOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki > 420 nM (pChEMBL 6.376999855041504)
Descriptors: MW 334.5, ALogP 2.68, HBA 4, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccccc2)ccc1C#N)C(=O)O
InChIKey: TVGREQQCNWZMLB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 373.41, ALogP 4.65, HBA 4, HBD 1, PSA 79.55, QED 0.65
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: YVGNPRHFBJDOHH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.05, ALogP 7.07, HBA 7, HBD 3, PSA 84.02, QED 0.15
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccsc1
InChIKey: SGOIHAOEBWMHRZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.44, ALogP 4.46, HBA 6, HBD 1, PSA 79.55, QED 0.66
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccco1
InChIKey: JUOTWKICBKOZSZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.37, ALogP 4, HBA 6, HBD 1, PSA 92.69, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnsc2-c2ccc(F)cc2)cc1
InChIKey: MRNRVSVVJPXSPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.41, ALogP 4.02, HBA 4, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]nnc2-c2ccccc2)cc1
InChIKey: VGBOGWWHUYEBQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.36, ALogP 2.54, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN3CCCCC3)c2)cc(-c2ccccc2O)nc1N
InChIKey: OGKJHWSTJKFLOO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.54, ALogP 4.39, HBA 6, HBD 3, PSA 115.27, QED 0.52
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CN3CCCCC3)c2)cc(-c2ccccc2O)nc1N
InChIKey: QISTVOQRBVFVDC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.51, ALogP 4, HBA 6, HBD 3, PSA 115.27, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCc1ccccc1
InChIKey: LWXWUIXAWYQYBW-DCYPJBMNSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 642.74, ALogP 3.82, HBA 6, HBD 3, PSA 133.91, QED 0.28
Compound (SMILES): Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: BYBLEWFAAKGYCD-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(F)cc1c2C(=O)O
InChIKey: BXZNPPRHZXWPSN-OAQYLSRUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against topoisomerase I obtained from calf thymus
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 410.36, ALogP 1.92, HBA 7, HBD 2, PSA 118.72, QED 0.48
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCC#Cc3cccc4c(=O)cc(N5CCOCC5)oc34)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: ZMZJIOHJCCXSRT-LWMIGWEBSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 812.92, ALogP 3.35, HBA 13, HBD 4, PSA 208.96, QED 0.19
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCC#Cc3cccc4c(=O)cc(N5CCOCC5)oc34)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: IHHXWOLBGAPCCE-FHZXOCNPSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 840.97, ALogP 4.13, HBA 13, HBD 4, PSA 208.96, QED 0.13
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccc(N)cc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: BJNHISLNENZLDD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.46, ALogP 3.85, HBA 6, HBD 3, PSA 114.12, QED 0.21
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3n[nH]cc3C(F)(F)c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: VAQXLOKMXJKNKW-RTKAOUNRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 576.73, ALogP 6.48, HBA 4, HBD 2, PSA 72.46, QED 0.31
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: PFQMJEOTSDKJES-RKKDRKJOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 540.75, ALogP 5.93, HBA 4, HBD 2, PSA 72.46, QED 0.35
Compound (SMILES): COc1ccc(P(=O)(OC)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: RTKNMWBYPISZDZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding epidermal growth factor (HB-EGF) shedding
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 376.35, ALogP 2.09, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: BPRDYTQWIVJXPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 318.38, ALogP 2.04, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc4ccccc4n3C)[nH]c2n(CCC)c1=O
InChIKey: VCVUKWLDXKSIKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 2.87, HBA 6, HBD 1, PSA 77.61, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3csc(C)n3)[nH]c2n(CCC)c1=O
InChIKey: KLNMDWXOKKWGJH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 333.42, ALogP 2.14, HBA 7, HBD 1, PSA 85.57, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: PYLZUSNEVWOCOT-JPLJXNOCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.57, ALogP -0.02, HBA 7, HBD 7, PSA 208.15, QED 0.18
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
InChIKey: SAQUSDSPQYQNBG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)cc1
InChIKey: ORFJPZMECGXLNE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.34, ALogP 3.37, HBA 8, HBD 3, PSA 134.61, QED 0.41
Compound (SMILES): Cc1nc2cnccc2n1Cc1cccc(C(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)c1
InChIKey: UCAWIIZXXNQTQA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 531.59, ALogP 6.31, HBA 6, HBD 0, PSA 73.02, QED 0.24
Compound (SMILES): CCCCC(CC)COCCCNC(=O)C(=O)NO
InChIKey: QXLUKDZXPBRJKE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 274.36, ALogP 1.23, HBA 4, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc2c(c1)CC(=O)N2)N1CCC(Cc2ccccc2)CC1
InChIKey: FCXXSNGUDWIOQU-QMHKHESXSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Tested for the NMDA antagonist activity using a functional assay, by protection of cultured hippocampus neurons from the toxic effects of extracellularly applied glutamate
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.49, ALogP 3.56, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): N#Cc1ccc(-c2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C5CCCCC5)C[C@@H]4c4ccccc4)CC3)n[nH]2)cc1
InChIKey: YLNKIGCUCCEUNE-AARCXHMLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 551.74, ALogP 5.88, HBA 5, HBD 2, PSA 96.25, QED 0.36
Compound (SMILES): CN(CCC1CCN(Cc2ccc(F)cc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: XECVUVIVFRIMFV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 416.58, ALogP 6.15, HBA 2, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): C[C@H]1/C=C\[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OIPDSEWCUJBWPS-VFAQCTDESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1994.44
Compound (SMILES): N=C(N)c1ccc2c(c1)c(CC(=O)O)cn2CC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: FSAOWFOCNKFJSR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.52, ALogP 3.03, HBA 4, HBD 3, PSA 112.41, QED 0.39
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccccc2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: AIBDPCDNFOFGFS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 466.47, ALogP 3.71, HBA 5, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): Cc1ccc(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: PSFPUHKZCRACEN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of I-ET-1 binding to human Endothelin A receptor
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 457.37, ALogP 4.8, HBA 6, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): COC(=O)c1cccc2[nH]cc(C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)c12
InChIKey: ARVFGNKAVFTGCL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.46, ALogP 4.29, HBA 6, HBD 1, PSA 89.87, QED 0.34
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2nccs2)[C@H](O)C[C@@H]1O
InChIKey: FNZKSJLLEXLFRT-MUOSFQKXSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.59, ALogP 3.16, HBA 7, HBD 4, PSA 110.88, QED 0.29