lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1O
InChIKey: NAWKZJXFVLTRIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.4, ALogP 3.89, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2n2nnnc12
InChIKey: OVXBJBCMDXBJRI-AKAXFMLLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration against human metabotropic glutamate receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 338.41, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)CC(C)N1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: WBTAUPAESBEXBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 446.39, ALogP 5.25, HBA 3, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccnn2)o1
InChIKey: WZDVHTSFYNUOBY-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn12
InChIKey: YRPLILVYSXPQBM-GFCCVEGCSA-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 > 430 nM (pChEMBL 6.367000102996826)
Descriptors: MW 426.43, ALogP 2.72, HBA 9, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc(Cl)cc2)nc2nc(-c3ccco3)nn12
InChIKey: GOZAPKIDSMYKQF-OAHLLOKOSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 424.9, ALogP 3.09, HBA 9, HBD 2, PSA 110.4, QED 0.49
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: PFSWYEYBMPLGTD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.59, ALogP 7.4, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ccccc2o1
InChIKey: PCLBCMUYLOBYMW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 4.81, HBA 3, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc3ccccc3o2)nc2nc(-c3ccco3)nn12
InChIKey: GAHDLXXONREDFH-OAHLLOKOSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 430.47, ALogP 3.18, HBA 10, HBD 2, PSA 123.54, QED 0.42
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(F)ccc(F)c2Cl)nc2nc(-c3ccco3)nn12
InChIKey: BNPQDAJGAHEURJ-LLVKDONJSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 460.88, ALogP 3.37, HBA 9, HBD 2, PSA 110.4, QED 0.42
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)C(C)CN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: QJNOWROIDIKPST-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.4, ALogP 5.25, HBA 3, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc(Cl)cc(Cl)c2)nc2nc(-c3ccco3)nn12
InChIKey: NGWZZOLZSMAASQ-OAHLLOKOSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 459.34, ALogP 3.74, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): Nc1nc(-c2ccccc2)cc2nc(-c3ccco3)nn12
InChIKey: NIZRJAQNDZMDLX-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 nM (pChEMBL 8.149999618530273)
Descriptors: MW 277.29, ALogP 2.63, HBA 6, HBD 1, PSA 82.24, QED 0.61
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccncn2)o1
InChIKey: NKCBTEZOYNAIFR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cnccn2)o1
InChIKey: ZAPPBSXGACDLHL-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc(F)c(F)cc2F)nc2nc(-c3ccco3)nn12
InChIKey: JLEKGSPJUIXPIU-GFCCVEGCSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 444.42, ALogP 2.86, HBA 9, HBD 2, PSA 110.4, QED 0.44
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc3ccccc3n2)nc2nc(-c3ccco3)nn12
InChIKey: KTNLMRCAYVJMLL-QGZVFWFLSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 441.5, ALogP 2.99, HBA 10, HBD 2, PSA 123.29, QED 0.41
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(C(F)(F)F)ccc(Cl)c2F)nc2nc(-c3ccco3)nn12
InChIKey: SSQZOVQSQZHOQS-LLVKDONJSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 510.88, ALogP 4.25, HBA 9, HBD 2, PSA 110.4, QED 0.37
Compound (SMILES): O=S(=O)(c1cccc(F)c1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: NJDSCCWXSSWOKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1F)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ZIUKNCKMMHVPCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2c receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): Cc1cc(CN2CCC[C@@H]2CN(C)c2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: PXNMRNIIMNCIBJ-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 409.45, ALogP 1.76, HBA 11, HBD 1, PSA 127.64, QED 0.5
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(F)ccc(F)c2F)nc2nc(-c3ccco3)nn12
InChIKey: NQVUXEIPELMACW-LLVKDONJSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 444.42, ALogP 2.86, HBA 9, HBD 2, PSA 110.4, QED 0.44
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc(Cl)cc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: GJNZICWUBGSRDC-CQSZACIVSA-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 > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.34, ALogP 3.74, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccccn2)nc2nc(-c3ccco3)nn12
InChIKey: JOGLEKRSRUYSHC-CQSZACIVSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 391.44, ALogP 1.83, HBA 10, HBD 2, PSA 123.29, QED 0.51
Compound (SMILES): Nc1nc(N2CCN(Cc3ccccc3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ZRPMCZFQKIIDAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 410.87, ALogP 2.34, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccc2)o1
InChIKey: JBJNKCWDUQMEEA-KTKRTIGZSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.61, ALogP 8.56, HBA 3, HBD 0, PSA 43.1, QED 0.15
Compound (SMILES): Cc1cccc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)c1
InChIKey: PKUQMLGBAYULCZ-MRXNPFEDSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 404.48, ALogP 2.75, HBA 9, HBD 2, PSA 110.4, QED 0.5
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cccnc2)nc2nc(-c3ccco3)nn12
InChIKey: IBLWEVQWIQSPJR-CQSZACIVSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 391.44, ALogP 1.83, HBA 10, HBD 2, PSA 123.29, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CC2CC1CN2c1ncccc1C(F)(F)F
InChIKey: GGCUQWMATLQJPZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.35, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1F
InChIKey: LMNQDRKEXMRDPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 379.43, ALogP 3.09, HBA 4, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(F)cc(F)cc2F)nc2nc(-c3ccco3)nn12
InChIKey: ZHCSPKNWHTYBEP-GFCCVEGCSA-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 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 444.42, ALogP 2.86, HBA 9, HBD 2, PSA 110.4, QED 0.47
Compound (SMILES): O=C(CCCCC#Cc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: BKXUCICJCJUBJI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 330.39, ALogP 4.53, HBA 4, HBD 0, PSA 55.99, QED 0.38
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc(F)cc2F)nc2nc(-c3ccco3)nn12
InChIKey: NBWTZSVKJSJXTR-CQSZACIVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.43, ALogP 2.72, HBA 9, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccco2)nc2nc(-c3ccco3)nn12
InChIKey: WOAGBHKYPSUWSN-GFCCVEGCSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 380.41, ALogP 2.03, HBA 10, HBD 2, PSA 123.54, QED 0.52
Compound (SMILES): Nc1nc(N2CCN(Cc3cccc(Cl)c3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RTXQAEFEJZZDKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 410.87, ALogP 2.34, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cccc(F)c2)nc2nc(-c3ccco3)nn12
InChIKey: CRWMSNGOOSIGIN-OAHLLOKOSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 408.44, ALogP 2.58, HBA 9, HBD 2, PSA 110.4, QED 0.5
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccncc2)nc2nc(-c3ccco3)nn12
InChIKey: YSDGVBNGJOCFJC-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 391.44, ALogP 1.83, HBA 10, HBD 2, PSA 123.29, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(c2ncccc2C(F)(F)F)CC1
InChIKey: CKEIOWRJDPVNON-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 432.37, ALogP 4.86, HBA 3, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc(Cl)o2)nc2nc(-c3ccco3)nn12
InChIKey: OVXMBPFNWCSOMP-LLVKDONJSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 414.86, ALogP 2.68, HBA 10, HBD 2, PSA 123.54, QED 0.49
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccccc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: DDCXWLXVSKFVNT-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 424.9, ALogP 3.09, HBA 9, HBD 2, PSA 110.4, QED 0.49
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: MTEOAQVTLKPFRA-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=S(=O)(c1ccc(N2CCC2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: WCUXCSHIFAMMQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 438.52, ALogP 3.95, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc(C(F)(F)F)ccc2F)nc2nc(-c3ccco3)nn12
InChIKey: SKQWIDSOQCUSOL-CQSZACIVSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 476.44, ALogP 3.6, HBA 9, HBD 2, PSA 110.4, QED 0.41
Compound (SMILES): Cc1noc(C)c1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: FVJXVRHNTAPHCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.43, ALogP 1.29, HBA 11, HBD 1, PSA 127.64, QED 0.54
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc(F)cc(F)c2)nc2nc(-c3ccco3)nn12
InChIKey: LGLYALHSXJLZFB-OAHLLOKOSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 426.43, ALogP 2.72, HBA 9, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): Cc1noc(C)c1CN1CCC[C@@H]1CNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: YXNQFFBUEWRZNL-CYBMUJFWSA-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 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 409.45, ALogP 2.04, HBA 11, HBD 2, PSA 136.43, QED 0.49
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cccc(F)c2F)nc2nc(-c3ccco3)nn12
InChIKey: CJPKILSUDYNKSQ-CYBMUJFWSA-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 > 250 nM (pChEMBL 6.6020002365112305)
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: Binding affinity against Adenosine A2a receptor from rat brain tissue was determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.33, ALogP 3.14, HBA 10, HBD 2, PSA 123.29, QED 0.45
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cccc(Cl)c2)nc2nc(-c3ccco3)nn12
InChIKey: CCFQUJKDRJPBLT-OAHLLOKOSA-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 > 250 nM (pChEMBL 6.6020002365112305)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2c receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to adenosine A1 receptor of rat cerebral cortex
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to adenosine A1 receptor of rat cerebral cortex
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 428.89, ALogP 1.82, HBA 11, HBD 2, PSA 128.22, QED 0.47
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2)o1
InChIKey: GEHXWVPLQWJJQM-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 = 140 nM (pChEMBL 6.849999904632568)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to adenosine A1 receptor of rat cerebral cortex
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to adenosine A1 receptor of rat cerebral cortex
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 288.39, ALogP 2.07, HBA 4, HBD 1, PSA 45.59, QED 0.64
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), Rattus norvegicus
UniProt: O35433
Assay: Effective concentration against rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 256.35, ALogP 2.33, HBA 3, HBD 1, PSA 52.89, QED 0.79
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 330.82, ALogP 3.4, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=C(CCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: UDBYMCCQYQOBML-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 = 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), Rattus norvegicus
UniProt: O35433
Assay: Effective concentration against rat transient receptor potential vanilloid 1 receptor (n=4)
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from human expressed in COS-7 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: BLFOGUJARWOELP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
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: Effective concentration against human transient receptor potential vanilloid 1 receptor (n=2)
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 362.39, ALogP 5.43, HBA 1, HBD 1, PSA 32.34, QED 0.76
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: VPZHQLPAKFVGKX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Inhibition of FAAH
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 308.38, ALogP 4.6, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: DZTIVNKCUGXBSS-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 = 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): 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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
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), Rattus norvegicus
UniProt: O35433
Assay: Effective concentration against rat transient receptor potential vanilloid 1 receptor (n=6)
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: URDDIAAUTHEBLU-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 = 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): O=C(CCCCCCc1ccccc1)c1ncc(-c2ncccn2)o1
InChIKey: WKSMLSANQBGGFS-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 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), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
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): 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), Rattus norvegicus
UniProt: O35433
Assay: Effective concentration against rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
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: 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=6)
Measurement: EC50 = 7240 nM (pChEMBL 5.139999866485596)
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: DBMKKVSGBYKSFI-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 nM (pChEMBL 8.699999809265137)
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), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.56
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.64, ALogP 8.62, HBA 4, HBD 0, PSA 43.1, QED 0.15
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=6)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): N#CC1CCC/C1=C(/F)CNC12CC3CC(CC(C3)C1)C2
InChIKey: JEDUEOGDJJUJOB-MSUUIHNZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 432.37, ALogP 4.86, HBA 3, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): C#Cc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: ZDTSCWZPUHXKPB-LBPRGKRZSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
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: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.34, ALogP 3.36, HBA 5, HBD 1, PSA 91.61, QED 0.64
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 272.39, ALogP 3.1, HBA 3, HBD 0, PSA 25.36, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(-n2ccnn2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ROUIKLYEGNFVSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2c receptor
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 = 1010 nM (pChEMBL 6)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 344.5, ALogP 3.63, HBA 4, HBD 1, PSA 45.59, QED 0.52
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
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), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
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): CN1CCC[C@H]1COc1cncc(C#CCCCCF)c1
InChIKey: HZRJVZGFTVHZGZ-INIZCTEOSA-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 = 0.95 nM (pChEMBL 9.020000457763672)
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)CNCc1ccc(F)cc1
InChIKey: ZCURIAYPVDYDBN-NBFOIZRFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
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), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.35, ALogP 4.97, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): N#CC1CCC/C1=C(\F)CNC12CC3CC(CC(C3)C1)C2
InChIKey: JEDUEOGDJJUJOB-WUKNDPDISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.41, ALogP 4.09, HBA 2, HBD 1, PSA 35.82, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: FADBMGBZPIJMIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: WGCMIWIMQFOYOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2c receptor
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.88, ALogP 4.4, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: FOCXSNFCUSTYMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=2)
Measurement: IC50 = 3975 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): N#Cc1ccc(S(=O)(=O)C2(F)CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: RPBDTRSLAXVOEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 408.45, ALogP 3.61, HBA 4, HBD 0, PSA 61.17, QED 0.76
Compound (SMILES): C=Cn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IIMMUGRHSXMDBU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.52, ALogP 3.61, HBA 6, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OCCN(C)C)cc4OC[C@H]32)CC1
InChIKey: NCOXQFRYWWZGEM-GRDZPNQDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 490.65, ALogP 3.46, HBA 7, HBD 0, PSA 49.77, QED 0.54
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12
InChIKey: AOIKKLIBKSSHQP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 565.68, ALogP 6.19, HBA 6, HBD 1, PSA 72.16, QED 0.23
Compound (SMILES): CN1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: VJVSHXVHOJVSOB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 594.72, ALogP 5.34, HBA 7, HBD 1, PSA 75.4, QED 0.25
Compound (SMILES): CNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: XHPFWZMUFYSOAQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 514.44, ALogP 3.91, HBA 9, HBD 3, PSA 128.82, QED 0.29
Compound (SMILES): c1ccc(CCN2CCC(CCc3c[nH]cn3)CC2)cc1
InChIKey: HRWRWWKKSNEQFE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.42, ALogP 3.3, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: FIHDPHXTPMLGSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.25, ALogP 2.11, HBA 4, HBD 4, PSA 130.39, QED 0.58
Compound (SMILES): NNC(=O)c1ccccc1S(N)(=O)=O
InChIKey: YWPOXIABDFDDSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 215.23, ALogP -1.06, HBA 4, HBD 3, PSA 115.28, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccccc1
InChIKey: PPTFPBWHAOAFBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.42, ALogP -0.33, HBA 6, HBD 4, PSA 164.53, QED 0.51