lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCC#Cc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: FCJOJOSIOGMYFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.36, ALogP 4.14, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cccc(F)c2F)nc2nc(-c3ccco3)nn12
InChIKey: CJPKILSUDYNKSQ-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.43, ALogP 2.72, HBA 9, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(Cl)cncc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: AOKIATHOELUTRB-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.33, ALogP 3.14, HBA 10, HBD 2, PSA 123.29, QED 0.45
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccccn2)co1
InChIKey: DOZFAFYEXMLJRD-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccncn2)co1
InChIKey: YMNNADDKVBXEHF-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.59, ALogP 7.35, HBA 5, HBD 0, PSA 68.88, QED 0.15
Compound (SMILES): CCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: RYEVVZKCCJNESX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 286.37, ALogP 4.67, HBA 4, HBD 0, PSA 55.99, QED 0.5
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccncc2)o1
InChIKey: DHNUCJPFCCTQCL-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cccc(Cl)c2)nc2nc(-c3ccco3)nn12
InChIKey: CCFQUJKDRJPBLT-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.9, ALogP 3.09, HBA 9, HBD 2, PSA 110.4, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ADVRGUCYVUJICT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 383.44, ALogP 3.74, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc(F)ccc2F)nc2nc(-c3ccco3)nn12
InChIKey: RDQRCQMYXHQJHW-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.43, ALogP 2.72, HBA 9, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): Cn1cc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)c(Cl)n1
InChIKey: LMHUMVDYMLVHEJ-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.89, ALogP 1.82, HBA 11, HBD 2, PSA 128.22, QED 0.47
Compound (SMILES): CCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: VLJKBQYNIDBQEJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 272.35, ALogP 4.28, HBA 4, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2)o1
InChIKey: GEHXWVPLQWJJQM-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.43, ALogP 5.72, HBA 3, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cccc(Cl)c2F)nc2nc(-c3ccco3)nn12
InChIKey: DRDYCIRTYHXJQU-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.89, ALogP 3.23, HBA 9, HBD 2, PSA 110.4, QED 0.47
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccnc(Cl)c2)nc2nc(-c3ccco3)nn12
InChIKey: VVMVEYXYKWDARP-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat brain tissue was determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.88, ALogP 2.49, HBA 10, HBD 2, PSA 123.29, QED 0.45
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc(C(F)(F)F)cc2F)nc2nc(-c3ccco3)nn12
InChIKey: ZDEJVXIGZFRQNW-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.44, ALogP 3.6, HBA 9, HBD 2, PSA 110.4, QED 0.41
Compound (SMILES): Nc1nc(N2CCN(Cc3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: MHPYRFGHBLNOJV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to adenosine A1 receptor of rat cerebral cortex
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 430.39, ALogP 2.1, HBA 9, HBD 1, PSA 101.61, QED 0.53
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: YTHWQVOHHMPMBH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=5)
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CN1CCC[C@H]1COc1cncc(C#CCO)c1
InChIKey: AYYXJYPIJMOLEL-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.31, ALogP 0.9, HBA 4, HBD 1, PSA 45.59, QED 0.8
Compound (SMILES): CN1CCC[C@H]1COc1cncc(C#CCCCCO)c1
InChIKey: GJKKKELBGQEBIU-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 288.39, ALogP 2.07, HBA 4, HBD 1, PSA 45.59, QED 0.64
Compound (SMILES): O=C(CCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: UMAHVUPJFIEGIQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 306.36, ALogP 4.33, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(O)c1ncc(-c2ccccn2)o1
InChIKey: HMCTTYLXWCOQBU-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 412.62, ALogP 7.81, HBA 4, HBD 1, PSA 59.15, QED 0.21
Compound (SMILES): O=C(Nc1ccncc1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: CMBKMAVBCSSURW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Effective concentration against human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2ncccc2C(F)(F)F)CC1
InChIKey: YGKFWQUPYXJAIV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 417.35, ALogP 5.53, HBA 2, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): N#C[C@@H]1CCCC1C(=O)CNCCc1ccccc1
InChIKey: MFLXRVTYTFLWGZ-MLCCFXAWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human Dipeptidylpeptidase IV
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 256.35, ALogP 2.33, HBA 3, HBD 1, PSA 52.89, QED 0.79
Compound (SMILES): COc1cc(-c2cc3nc(-c4ccco4)nn3c(N)n2)cc(OC)c1OC
InChIKey: PLNWKGVWNNWKIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 367.37, ALogP 2.66, HBA 9, HBD 1, PSA 109.93, QED 0.57
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NGVOFCKLNMBOIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.37, ALogP 3.76, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: IMQPEOBFOGPGNI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 330.82, ALogP 3.4, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): OCCCCC#Cc1cncc(C2CC3CCC2N3)c1
InChIKey: KAJDVWZFXDCPSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 270.38, ALogP 2.2, HBA 3, HBD 2, PSA 45.15, QED 0.65
Compound (SMILES): FC(CNC1CCN(Cc2ccccc2)CC1)=C1CCCCC1
InChIKey: WTGGRHJGPDRTHU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 316.46, ALogP 4.43, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)N1CCCCC1
InChIKey: OZECMGLVPLUOPV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.43, ALogP 2.85, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2nccn2C)o1
InChIKey: NGFPIGWQUAQQDM-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.61, ALogP 7.3, HBA 5, HBD 0, PSA 60.92, QED 0.16
Compound (SMILES): O=C(CCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: UDBYMCCQYQOBML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.39, ALogP 4.72, HBA 4, HBD 0, PSA 55.99, QED 0.44
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: CJCQUJHBWINSSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Effective concentration against human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: EC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): S=C(CNC1CCCCC1)C1CCCC1
InChIKey: HJCKTVNCERUFJU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 225.4, ALogP 3.47, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)cc1
InChIKey: GPXRQAVGHKUJPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 291.31, ALogP 2.94, HBA 6, HBD 1, PSA 82.24, QED 0.61
Compound (SMILES): Cn1ccc2c1CCn1ccnc1C2=C1CCNCC1
InChIKey: SGFIBQBVOOVDSS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for H1 histamine receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 268.36, ALogP 1.96, HBA 4, HBD 1, PSA 34.78, QED 0.79
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6GMR7
Assay: Inhibition of recombinant human N-terminal FLAG-tagged/C-terminal Myc-His6 tagged FAAH2 (32 to 579 residues) expressed in COS7 cell membranes
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCc1ncc(-c2ccccn2)o1
InChIKey: KUQACEHIAUVXLU-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 396.62, ALogP 8.32, HBA 3, HBD 0, PSA 38.92, QED 0.2
Compound (SMILES): CN1CCC(NCC(F)=C2CCCCC2)CC1
InChIKey: CLTSFRSZSOBDED-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 240.37, ALogP 2.86, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): CN(C)CCCNCC(F)=C1CCCCC1
InChIKey: ODUVHWMBAUZLII-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 228.35, ALogP 2.72, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): C(CNC1CCCCC1)=C1CCCC1
InChIKey: YSZMHKZBCTZKIZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 193.33, ALogP 3.41, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: BLFOGUJARWOELP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 307.31, ALogP 2.64, HBA 7, HBD 1, PSA 91.47, QED 0.63
Compound (SMILES): Cc1ccccc1C1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: JRQGZKOEKPZRAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 362.39, ALogP 5.43, HBA 1, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Nc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1
InChIKey: ACHCEXBCXBDHMK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.3, ALogP 2.22, HBA 7, HBD 2, PSA 108.26, QED 0.55
Compound (SMILES): Cc1ccccc1-c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: FZNYORQFRWRGKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 291.31, ALogP 2.94, HBA 6, HBD 1, PSA 82.24, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccn2)CC1
InChIKey: DELURYLODDEQAM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1
InChIKey: HFLCAKJGXXQTNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 307.31, ALogP 2.64, HBA 7, HBD 1, PSA 91.47, QED 0.63
Compound (SMILES): S=C(CNCc1ccc2c(c1)OCO2)C1CCCC1
InChIKey: PEDKAFXPEUZAPQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 277.39, ALogP 3.07, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c(OC)c1OC
InChIKey: CRDNKGKVKBXFHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 367.37, ALogP 2.66, HBA 9, HBD 1, PSA 109.93, QED 0.57
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: VPZHQLPAKFVGKX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: OVFUWDCWLWBDJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 308.38, ALogP 4.6, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2nccs2)o1
InChIKey: BQXKPFUXNFICQC-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.63, ALogP 8.02, HBA 5, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: DZTIVNKCUGXBSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 348.45, ALogP 5.5, HBA 4, HBD 0, PSA 55.99, QED 0.36
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)cc1
InChIKey: JLFYHNZLNHPBRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 307.31, ALogP 2.64, HBA 7, HBD 1, PSA 91.47, QED 0.63
Compound (SMILES): O=C(Nc1ccccn1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: ZGCMMCUKGSPHFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): C(CNCc1ccccc1)=C1CCCC1
InChIKey: IFVQWJACCSBWAX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 201.31, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): O=C(Nc1cccc2ncccc12)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: AGTUIUQAERPTBI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Effective concentration against human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: EC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cccn2C)o1
InChIKey: SCLNDNBHFGPMEF-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 412.62, ALogP 7.9, HBA 4, HBD 0, PSA 48.03, QED 0.15
Compound (SMILES): CCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: NITIZFVXASLZNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 202.21, ALogP 2.33, HBA 4, HBD 0, PSA 55.99, QED 0.72
Compound (SMILES): CC(=O)c1ncc(-c2ccccn2)o1
InChIKey: HPJOGBALSGPNKE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.19, ALogP 1.94, HBA 4, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: URDDIAAUTHEBLU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 362.47, ALogP 5.89, HBA 4, HBD 0, PSA 55.99, QED 0.31
Compound (SMILES): OC(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: CQLYFUMAOJXWCO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 336.44, ALogP 4.96, HBA 4, HBD 1, PSA 59.15, QED 0.56
Compound (SMILES): C(CNCc1ccc2c(c1)OCO2)=C1CCCC1
InChIKey: ZBUMSDQYAGLDLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 245.32, ALogP 3.01, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): S=C(CNC1CCCCC1)N1CCCCC1
InChIKey: AGGFRZKENRYQQU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 240.42, ALogP 2.72, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): S=C(CNCc1ccccc1)N1CCCCC1
InChIKey: BANGEQWRFVZWOD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 248.4, ALogP 2.59, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ncccn2)o1
InChIKey: WKSMLSANQBGGFS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cncnc2)o1
InChIKey: XNAFMJWSVTYBRV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): c1ccc(CCCCCCCc2ncc(-c3ccccn3)o2)cc1
InChIKey: BJGKCHFZGDBZEX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.44, ALogP 5.47, HBA 3, HBD 0, PSA 38.92, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cccnc2)CC1
InChIKey: NAUBDHSOTWCGCF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccncc2)CC1
InChIKey: XWOBPSKJNFBNJL-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.79, ALogP 3.09, HBA 3, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ncccc2C(F)(F)F)C1
InChIKey: UZLXDYWGWVNJLO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.34, ALogP 4.52, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)nc1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: GFAQKBFPWFDWFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): S=C(CNCc1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: KWEYTVIWCZQYKF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 292.4, ALogP 2.32, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: DBMKKVSGBYKSFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 382.55, ALogP 6.89, HBA 4, HBD 0, PSA 55.99, QED 0.2
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: VDURQHWFSXZAER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ncco2)o1
InChIKey: FQFIBMVLRKUBSX-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.56, ALogP 7.55, HBA 5, HBD 0, PSA 69.13, QED 0.16
Compound (SMILES): O=C(CCCCCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: HSJAVONDQGEXPT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.5, ALogP 6.28, HBA 4, HBD 0, PSA 55.99, QED 0.28
Compound (SMILES): c1ccc(CNCCN2CCCC2)cc1
InChIKey: OTNSRGGZKMDZHU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 204.32, ALogP 1.87, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): c1cc2c(cc1CNCCN1CCCC1)OCO2
InChIKey: PKGJBMGOYBSOHG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 248.33, ALogP 1.6, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): O=C(Nc1cccc2cnccc12)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: BLRBXYURHNSELP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cccs2)o1
InChIKey: UZTWKYBKQUHPCR-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.64, ALogP 8.62, HBA 4, HBD 0, PSA 43.1, QED 0.15
Compound (SMILES): O=C(Cc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: XHGQYGHFAGPEDT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 264.28, ALogP 3.16, HBA 4, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): OC(CCCCCCc1ccccc1)c1ncc(-c2cccnn2)o1
InChIKey: PZKBHWSXUXCHCR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 337.42, ALogP 4.36, HBA 5, HBD 1, PSA 72.04, QED 0.59
Compound (SMILES): OC(CCCCCCc1ccccc1)c1ncc(-c2ncccn2)o1
InChIKey: YZXSMKJXMMFIBA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 337.42, ALogP 4.36, HBA 5, HBD 1, PSA 72.04, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SWUIHAXRGJUTJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.37, ALogP 4.91, HBA 3, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: JYUGYSAVKIDZKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=8)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): N#CC1CCC/C1=C(/F)CNCCc1ccccc1
InChIKey: GCOPYUCWANNAMT-NXVVXOECSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 258.34, ALogP 3.37, HBA 2, HBD 1, PSA 35.82, QED 0.82
Compound (SMILES): N#CC1CCC/C1=C(/F)CNC12CC3CC(CC(C3)C1)C2
InChIKey: JEDUEOGDJJUJOB-MSUUIHNZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human Dipeptidylpeptidase IV
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 288.41, ALogP 4.09, HBA 2, HBD 1, PSA 35.82, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(-n2cccn2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: UQBVRNKSOWSPQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.5, ALogP 3.93, HBA 5, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccs2)o1
InChIKey: CFBRVIBLBRUALR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 339.46, ALogP 5.78, HBA 4, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: SLZAAONIJRKRLZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.37, ALogP 4.86, HBA 3, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccsc2)o1
InChIKey: XISCAYKFFZVAFV-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 415.64, ALogP 8.62, HBA 4, HBD 0, PSA 43.1, QED 0.15
Compound (SMILES): Nc1nc(-c2cccs2)cc2nc(-c3ccco3)nn12
InChIKey: NLPXLLBURLJVML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 283.32, ALogP 2.7, HBA 7, HBD 1, PSA 82.24, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c(OC)c1
InChIKey: ODELPKDFZRCVJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 337.34, ALogP 2.65, HBA 8, HBD 1, PSA 100.7, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)cc1OC
InChIKey: JMAJPKAFLXKDDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 337.34, ALogP 2.65, HBA 8, HBD 1, PSA 100.7, QED 0.61
Compound (SMILES): C#Cc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: ZDTSCWZPUHXKPB-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 216.28, ALogP 1.54, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccco2)o1
InChIKey: TWQKSZUNMHKBKF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.39, ALogP 5.31, HBA 4, HBD 0, PSA 56.24, QED 0.4
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: HFYMEXOYISDCMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=6)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 395.34, ALogP 3.36, HBA 5, HBD 1, PSA 91.61, QED 0.64
Compound (SMILES): O=C(CCCCCCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: FYCMNMJGTKUKEZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.53, ALogP 6.67, HBA 4, HBD 0, PSA 55.99, QED 0.24
Compound (SMILES): Cc1cccnc1C1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: DOUBDNJQWXEMSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.38, ALogP 4.82, HBA 2, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: RVAVBFSGDWYYEQ-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.39, ALogP 3.1, HBA 3, HBD 0, PSA 25.36, QED 0.61
Compound (SMILES): N#CC1CCC/C1=C(/F)CNCc1ccc(F)cc1
InChIKey: NREDMAXQKPQGQT-PFONDFGASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 262.3, ALogP 3.46, HBA 2, HBD 1, PSA 35.82, QED 0.9
Compound (SMILES): N#CC1CCC/C1=C(\F)CNCCc1ccccc1
InChIKey: GCOPYUCWANNAMT-FOCLMDBBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 258.34, ALogP 3.37, HBA 2, HBD 1, PSA 35.82, QED 0.82
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccco2)o1
InChIKey: RZGSPAWMLKONHZ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.58, ALogP 8.15, HBA 4, HBD 0, PSA 56.24, QED 0.15
Compound (SMILES): O=S(=O)(c1ccc(-n2ccnn2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ROUIKLYEGNFVSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 450.49, ALogP 3.32, HBA 6, HBD 0, PSA 68.09, QED 0.58
Compound (SMILES): O=C(Nc1cc2ccccc2cn1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: RRFBROIHUWRWGX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CN1CCC[C@H]1COc1cncc(C#CCCCCCCCCO)c1
InChIKey: ZTPUIOSCXSOSPV-FQEVSTJZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 344.5, ALogP 3.63, HBA 4, HBD 1, PSA 45.59, QED 0.52
Compound (SMILES): O=C(CNCc1ccc2c(c1)OCO2)N1CCCC1
InChIKey: RKWAHAAMEIHGNO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 262.31, ALogP 1.13, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): O=C(Nc1cccc2cccnc12)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: OOZNKPBRONWGPE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=6)
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: QIMSJAWQJFFGPE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.31, ALogP 3.55, HBA 4, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2nccs2)o1
InChIKey: IGPZWQIXJWXRCL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 340.45, ALogP 5.17, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ncco2)o1
InChIKey: RPSGZFDINNOKHY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): CN1CCC[C@H]1COc1cncc(C#CCCCCF)c1
InChIKey: HZRJVZGFTVHZGZ-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 290.38, ALogP 3.05, HBA 3, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): N#C[C@@H]1CCCC1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: HIHMRUZRHWVMEP-AHJVLEHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human Dipeptidylpeptidase IV
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 286.42, ALogP 3.05, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCC1C(=O)CNCc1ccc(F)cc1
InChIKey: ZCURIAYPVDYDBN-NBFOIZRFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human Dipeptidylpeptidase IV
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 260.31, ALogP 2.42, HBA 3, HBD 1, PSA 52.89, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ADNKXTWILKFVPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 417.35, ALogP 4.97, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): COc1ccc(OC)c(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1
InChIKey: RHAXBZCVQAXPPG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 337.34, ALogP 2.65, HBA 8, HBD 1, PSA 100.7, QED 0.61
Compound (SMILES): CN1CCC[C@H]1COc1cncc(C#CC(C)(C)O)c1
InChIKey: YEYNZFAXDZFOHU-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 274.36, ALogP 1.68, HBA 4, HBD 1, PSA 45.59, QED 0.85
Compound (SMILES): N#CC1CCC/C1=C(\F)CNC12CC3CC(CC(C3)C1)C2
InChIKey: JEDUEOGDJJUJOB-WUKNDPDISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human Dipeptidylpeptidase IV
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 288.41, ALogP 4.09, HBA 2, HBD 1, PSA 35.82, QED 0.85