lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)Nc1cccc(Cl)c1
InChIKey: YEMMEIWNEYEUMQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 326.82, ALogP 3.98, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): CCOC(=O)CCCCCCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GJXOINQHUWIZSC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.73, ALogP 6.04, HBA 5, HBD 2, PSA 93.73, QED 0.17
Compound (SMILES): COc1ccc2ncc(-c3ccsc3)cc2c1
InChIKey: SQHKULNLQJHPDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.31, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): CC(C)N(C)CC(O)COc1ccccc1
InChIKey: RABNPIMCZMGRQB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 223.32, ALogP 1.77, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): c1ccc2ncc(-c3c[nH]c4ccccc34)cc2c1
InChIKey: BJQHKICYZOBROI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 244.3, ALogP 4.38, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Ha-ras farnesylation in Ha-ras-transformed NIH3T3 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NCCC(=O)O
InChIKey: DURGCVAHHRWVSK-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 232.24, ALogP -0.65, HBA 4, HBD 4, PSA 115.73, QED 0.28
Compound (SMILES): CN(CCc1ccc(F)cc1)CC1CCCN(CCOC(c2ccccc2)c2ccccc2)C1
InChIKey: XVRWPBKYLFMIHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.64, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): c1ccc2c(N3CCCNCC3)c3c(nc2c1)CCCCC3
InChIKey: PDBSCEJULVQRCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 295.43, ALogP 3.3, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): CCCCCCCCCCOc1c(OC)cc(C(=O)OCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: NXRXQTVTUQTIHY-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Activity against adenosine diphosphate (ADP) induced platelet aggregation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.6, ALogP 5.09, HBA 5, HBD 0, PSA 53.99, QED 0.21
Compound (SMILES): COc1cc2cc(N)cnc2cc1OC
InChIKey: KUURJKFCQSUOFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 204.23, ALogP 1.83, HBA 4, HBD 1, PSA 57.37, QED 0.81
Compound (SMILES): COc1cc2cc(-c3ccccc3)cnc2cc1OC
InChIKey: NZSMBYIPLGDVEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2cc(-c3c[nH]c4ccccc34)cnc2c1OC
InChIKey: DUHGWDDNSXNYGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.35, ALogP 4.4, HBA 3, HBD 1, PSA 47.14, QED 0.61
Compound (SMILES): CN1CCN(CCC#Cc2c3c(nc4ccccc24)CCCCC3)CC1
InChIKey: YGHOWLSUENGEBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 347.51, ALogP 3.49, HBA 3, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): CC(C)NCC(O)COCCCc1ccccc1
InChIKey: ABSFOXWUNVUMLQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 251.37, ALogP 1.99, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCCCl)n(C)c1=O
InChIKey: KQPGPPWKOYOFAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 270.72, ALogP 0.45, HBA 6, HBD 0, PSA 61.82, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCCl)n(C)c1=O
InChIKey: MORVOYPJRATMRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 256.69, ALogP 0.06, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIKey: RVZHXPNDDJEABB-PMCHYTPCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 20% DMSO in buffer solution
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 661.76, ALogP 5.58, HBA 7, HBD 4, PSA 154.5, QED 0.23
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: HTBACUGZYGOBQR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A receptor. Parenthesis indicate 95% confidence limits.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 361.37, ALogP 2.26, HBA 9, HBD 2, PSA 120.29, QED 0.5
Compound (SMILES): Fc1ccc(CCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: WPCCYICQOQQNOQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): COc1cc2cc(-c3cccc(F)c3)cnc2cc1OC
InChIKey: UECRIUGPTSAZMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.3, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1cc2cc(-c3ccc(F)cc3)cnc2cc1OC
InChIKey: UKJTWBAIJVXDSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.3, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): C(=C/c1cnc2ccccc2c1)\c1ccccc1
InChIKey: OHHPAEZEBAYVPW-ZHACJKMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 231.3, ALogP 4.41, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCOCC1
InChIKey: UZYSFXATRHLNCL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 334.46, ALogP 3.58, HBA 3, HBD 0, PSA 25.36, QED 0.62
Compound (SMILES): c1ccc2c(NCCCn3ccnc3)c3c(nc2c1)CCCCC3
InChIKey: BZQKYESCFNYNND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 4.2, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2cc(C3CCCCC3)c3c(N)ncnc3n2)cc1
InChIKey: FREATKYCQZWUMJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 347.47, ALogP 4.39, HBA 5, HBD 1, PSA 67.93, QED 0.76
Compound (SMILES): COc1cc(C(=O)Nc2cccnc2)cc(OC)c1OC
InChIKey: PGTYKYABUDWSST-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 288.3, ALogP 2.36, HBA 5, HBD 1, PSA 69.68, QED 0.91
Compound (SMILES): NCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: USPZUAUJSPXMKM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 450.59, ALogP 2.84, HBA 6, HBD 2, PSA 94.8, QED 0.57
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: XRFUNDKCONIYGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 575.73, ALogP 4.29, HBA 7, HBD 0, PSA 79.39, QED 0.43
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccccc3)n2CCCl)n(C)c1=O
InChIKey: FVAZHKWDYPFKQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.8, ALogP 1.99, HBA 6, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: DKISSNPEWQAXRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 296.33, ALogP 1.29, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCCc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: OQPVMZLXRVLYHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 284.32, ALogP 1.06, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: FVUNKKIGHICYFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 270.29, ALogP 0.67, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-AJFIACAWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-YTJDYPNHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-DRGNSTFBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MSUGUYPTEWUYIP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.41, ALogP 0.85, HBA 4, HBD 5, PSA 137.31, QED 0.27
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VFEZBZKVMQPXIZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.28
Compound (SMILES): CN(C)CCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: DHNZIRZJMVSKFK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 283.42, ALogP 3.48, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): c1ccc2c(NCCCN3CCCC3)c3c(nc2c1)CCCCC3
InChIKey: AVBATPOOKQCBKS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): COc1cc2cc(-c3ccc(O)nc3)cnc2cc1OC
InChIKey: RWZAFECYIQQVPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): Nc1ccc(-c2cnc3c(N)ncnc3n2)cc1
InChIKey: XGVYQAIDFIWYIV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 1.25, HBA 6, HBD 2, PSA 103.6, QED 0.62
Compound (SMILES): Oc1ccc(-c2cccc(-c3ccc(O)cc3)n2)cc1
InChIKey: OFPOICCBUABQMM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.3, ALogP 3.83, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: KBKWBAQGXNNSST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.43, ALogP 2.33, HBA 6, HBD 2, PSA 101.78, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2cnc3c(N)ncnc3n2)cc1
InChIKey: BBMVWQGQKWFSQH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 266.31, ALogP 1.73, HBA 6, HBD 1, PSA 80.82, QED 0.76
Compound (SMILES): CN1CCN(CC(=O)N2c3cc(CO[Si](C)(C)C(C)(C)C)ccc3C(=O)Nc3cccnc32)CC1
InChIKey: YNNOCMHREAIPCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: The compound was tested for the inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membranes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 495.7
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1[C@@H]2CN(CCCNc3c4c(nc5ccccc35)CCCCC4)C[C@@H]21
InChIKey: ZCZPKLVCUBJXHY-ZZYHAFTGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 450.63, ALogP 4.76, HBA 5, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): COc1cc2cccnc2cc1OC
InChIKey: PCDPMVJGEGAJBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 189.21, ALogP 2.25, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1cc2cc(OCc3ccccc3)cnc2cc1OC
InChIKey: ZJIOVLLLFWQBKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.34, ALogP 3.83, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): N#Cc1ccc(O)cc1
InChIKey: CVNOWLNNPYYEOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped-flow CO2 hydration assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 119.12, ALogP 1.26, HBA 2, HBD 1, PSA 44.02, QED 0.56
Compound (SMILES): C[C@H]1CN(C2CCN(C(=O)c3c(F)cccc3F)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: VSAYPYFFICXMGV-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 611.71, ALogP 4.9, HBA 7, HBD 0, PSA 79.39, QED 0.39
Compound (SMILES): C[C@H]1CN(C2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: XYCUIMUECGHTFV-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 644.62, ALogP 5.93, HBA 7, HBD 0, PSA 79.39, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1
InChIKey: VBMWRWYJANTSGH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 0, PSA 76.63, QED 0.45
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-OREGWCPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for inhibition of binding of [3H]DADLE to mouse brain membranes depleted of mu binding sites by pretreatment with irreversible ligand BIT for delta opioid receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): COc1cc2cc(C3=CCCC3)cnc2cc1OC
InChIKey: DVMMSUYWABLYCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 255.32, ALogP 3.82, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1F
InChIKey: KSELTIXXASIVDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.33, ALogP 4.07, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(-c3cc(F)c(OC)c(F)c3)cnc2cc1OC
InChIKey: NDQZNBLQERJLCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.32, ALogP 4.21, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1C
InChIKey: OFCCYIXNIASORJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.37, ALogP 4.24, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)cnc2cc1OC
InChIKey: POMSGMOMTYLNMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.39, ALogP 3.94, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): COc1cccc(-c2cnc3cc(OC)c(OC)cc3c2)c1
InChIKey: RIQQTUOYRGIOFQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(-c3sccc3Cl)cnc2cc1OC
InChIKey: KYBWLWWAINBJFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.79, ALogP 4.63, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1cc2cc(-c3ccc(Cl)s3)cnc2cc1OC
InChIKey: WOSBNMWHFVPOIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.79, ALogP 4.63, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: XDTAJQIDTGQFQG-HYBUGGRVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 563.56, ALogP 3.81, HBA 10, HBD 5, PSA 179.69, QED 0.2
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3nc2-c2ccccc2)cc1
InChIKey: CIRUVMJPYVQYHL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 342.41, ALogP 3.4, HBA 6, HBD 1, PSA 80.82, QED 0.61
Compound (SMILES): c1ccc(CCCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CPELCYRAOXWACY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCCN(c2c3c(nc4ccccc24)CCCCC3)CC1
InChIKey: MFJDOHKFSLIMLR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 395.55, ALogP 4.95, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: ANNRUWYFVIGKHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): C(=C\c1c2c(nc3ccccc13)CCCCC2)\CCN1CCCCC1
InChIKey: FTBVYZXGJODJCW-XFFZJAGNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 334.51, ALogP 5.39, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Cc1cc(C)c2cc(-c3ccsc3)cnc2c1
InChIKey: YXZQRTLGEGYVTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 239.34, ALogP 4.58, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): c1ccc2ncc(-c3ccsc3)cc2c1
InChIKey: ZWOOWBWBVMAYGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 211.29, ALogP 3.96, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2[C@H]1CN1CC[C@H](O)C1
InChIKey: FGHHKXQJPIQMCC-KBXCAEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.31, ALogP 3.32, HBA 4, HBD 1, PSA 56.92, QED 0.84
Compound (SMILES): CN(CCCc1ccccc1)C1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: QYIDZGIRYRGUNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): Fc1ccc(CCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AKCNZFOHJFSRSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.58, ALogP 5.23, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): c1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FDTFUBJUWHYSGU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): c1ccc(CN2CCC(NCCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PSNHNKLTGOOICN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 400.57, ALogP 5.05, HBA 3, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-XNMHLFPNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2c3c(nc4ccccc24)CCCCC3)CC1
InChIKey: ZVFSRULHQKLQJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 381.52, ALogP 4.56, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: HZPVRRDNEDXPAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 208.22, ALogP 0.21, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: NXOILRDXHDPZAY-HYBUGGRVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 578.57, ALogP 2.62, HBA 11, HBD 6, PSA 191.72, QED 0.12
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1)c1ccc(O)cc1
InChIKey: RYJIUYPHHDCWNM-YIXXDRMTSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 618.64, ALogP 3.4, HBA 11, HBD 6, PSA 191.72, QED 0.15
Compound (SMILES): CC(C)COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: NWNXQPGNDJISRZ-HYBUGGRVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 578.57, ALogP 2.48, HBA 11, HBD 6, PSA 191.72, QED 0.16
Compound (SMILES): OC[C@H]1CCN(CCC#Cc2c3c(nc4ccccc24)CCCCC3)C1
InChIKey: RBEQPGGXZHEMLO-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 348.49, ALogP 3.56, HBA 3, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): Nc1ncnc2nc(-c3ccccc3)cnc12
InChIKey: YZCLSEIRDPNKJP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.24, ALogP 1.67, HBA 5, HBD 1, PSA 77.58, QED 0.68
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-KGHBKMJJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RBAMYRNPYOAKGB-GGPBTZDJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 755.57, ALogP 5.84, HBA 7, HBD 1, PSA 105.99, QED 0.22
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-RNFRBKRXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: In vitro binding to 5-hydroxytryptamine 2C receptor using [125 I]-DOI
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): NCCCCC(C(=O)O)c1c[nH]cn1
InChIKey: ATNHCKIPIWIEGH-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 197.24, ALogP 0.71, HBA 3, HBD 3, PSA 92, QED 0.59
Compound (SMILES): OC[C@@H]1CCN(CCC#Cc2c3c(nc4ccccc24)CCCCC3)C1
InChIKey: RBEQPGGXZHEMLO-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.49, ALogP 3.56, HBA 3, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCCCC1
InChIKey: WSOCWWLOQBPNLH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 346.52, ALogP 5.12, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)s1
InChIKey: JIQNEEKYQFLLCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.37, ALogP 3.99, HBA 5, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(-c3ccc(C)cc3)cnc2cc1OC
InChIKey: CMEIVVNDSVPQKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.34, ALogP 4.23, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1OC
InChIKey: BWIYMDQJIKNCMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.36, ALogP 3.94, HBA 5, HBD 0, PSA 49.81, QED 0.71
Compound (SMILES): COc1ccc(/C=C/c2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: QGIQAOODDVIYMZ-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 4.43, HBA 4, HBD 0, PSA 40.58, QED 0.7
Compound (SMILES): COc1cc2cc(-c3ccc(OCc4ccccc4)cc3)cnc2cc1OC
InChIKey: SZYBKBKBMQFSKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.44, ALogP 5.5, HBA 4, HBD 0, PSA 40.58, QED 0.45
Compound (SMILES): Clc1cc2cc(-c3ccsc3)cnc2cc1Cl
InChIKey: KNQSFKNTYMKKOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 280.18, ALogP 5.27, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1ccc(C)c2ncc(-c3ccsc3)cc12
InChIKey: JJQORFFMMXHMKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 239.34, ALogP 4.58, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]
InChIKey: OHEMBWZZEKCBAS-UUOKFMHZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of rabbit liver adenosine kinase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.23, ALogP -2.18, HBA 10, HBD 5, PSA 176.89, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-CRNKYVSFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 receptor
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): O=c1[nH]c2[nH]cnc2c(=O)n1CCc1ccccc1
InChIKey: WZIAGOQSFXTMAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 256.26, ALogP 0.66, HBA 4, HBD 2, PSA 83.54, QED 0.72
Compound (SMILES): O=c1[nH]c2[nH]cnc2c(=O)n1C1CCCC1
InChIKey: IBCDFVYWAHQNAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 220.23, ALogP 0.53, HBA 4, HBD 2, PSA 83.54, QED 0.73
Compound (SMILES): COc1ccccc1CNCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: CYSAQAWEGRPUEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 612.82, ALogP 5.85, HBA 7, HBD 2, PSA 90.04, QED 0.2
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GVSGUDGNTHCZHI-KQYNXXCUSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NTXUAWGNGBSCRS-TZQXKBMNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.15, ALogP 0.26, HBA 7, HBD 3, PSA 106.42, QED 0.62
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MULTXXBUCOCYME-HYYMDVBZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 420.44, ALogP 3.62, HBA 7, HBD 3, PSA 92.43, QED 0.47
Compound (SMILES): CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: ULGQQNXZFKHRIL-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 550.52, ALogP 1.84, HBA 11, HBD 6, PSA 191.72, QED 0.18
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VREDQQFDKBEALJ-DYESRHJHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 536.49, ALogP 1.45, HBA 11, HBD 6, PSA 191.72, QED 0.19
Compound (SMILES): CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: MGLBGUZLARZAOR-AUSIDOKSSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 549.53, ALogP 3.42, HBA 10, HBD 5, PSA 179.69, QED 0.21
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JOOTZGPUMCZHLH-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 535.51, ALogP 3.03, HBA 10, HBD 5, PSA 179.69, QED 0.22
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: CWYQMJKOOOYTLH-VWLOTQADSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 589.76, ALogP 4.68, HBA 7, HBD 0, PSA 79.39, QED 0.41
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at [3H]ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): COc1cc2cc([N+](=O)[O-])cnc2cc1OC
InChIKey: NJUFEIBNPJJVJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.21, ALogP 2.16, HBA 5, HBD 0, PSA 74.49, QED 0.6
Compound (SMILES): COc1cc2cc(O)cnc2cc1OC
InChIKey: PJTFIXLKCMSEAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 205.21, ALogP 1.96, HBA 4, HBD 1, PSA 51.58, QED 0.81
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-AWQADKOQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NCC(=O)O
InChIKey: ODLMYCBVSPRKFQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 218.21, ALogP -1.04, HBA 4, HBD 4, PSA 115.73, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-AUAHOFGGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 receptor
Measurement: EC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 21680 in rat striatal membranes
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): COc1cc2cc(-c3ccc(-c4ccccc4)cc3)cnc2cc1OC
InChIKey: FWZBIPJHRQHWLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.41, ALogP 5.59, HBA 3, HBD 0, PSA 31.35, QED 0.49
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: AXDUXMMFIPBLRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A receptor. Parenthesis indicate 95% confidence limits.
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 375.39, ALogP 2.65, HBA 9, HBD 2, PSA 120.29, QED 0.48