lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1ccccc1F
InChIKey: ZZLXLCWNVKPPBD-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.56, ALogP 2.07, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(F)c1
InChIKey: XOJHKDOLNQRWMT-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.56, ALogP 2.07, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)cc1
InChIKey: NITFULNJHLDIPX-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.56, ALogP 2.07, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): O=C(CO)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: XTSBQYHAOIZDKU-SFTDATJTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.5, ALogP 2.47, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): O=C(CSCCCc1ccccc1)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: QMEJSSCAGCTRRX-KYJUHHDHSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 = 48130 nM (pChEMBL 4.320000171661377)
Descriptors: MW 558.74, ALogP 5.84, HBA 5, HBD 1, PSA 75.71, QED 0.25
Compound (SMILES): CC(=O)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: MSPNPKRVAGLWAJ-GOTSBHOMSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.6, ALogP 3.75, HBA 6, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1COC(C)(C)N1C(=O)OCc1ccccc1
InChIKey: BVDNFGYEQJBQDG-GOTSBHOMSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.56, ALogP 3.01, HBA 7, HBD 1, PSA 111.24, QED 0.5
Compound (SMILES): CC1(C)OC[C@@H](C(=O)N[C@@H](CCc2ccccc2)C(=O)CO)N1C(=O)OCc1ccccc1
InChIKey: RBIJHUWMPSNIIB-SFTDATJTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.52, ALogP 2.44, HBA 6, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1
InChIKey: ZQTRZEVHJUGKTF-VJBWXMMDSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 452.55, ALogP 3.15, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1
InChIKey: ZQTRZEVHJUGKTF-ZRBLBEILSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 452.55, ALogP 3.15, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC=CC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1
InChIKey: MYKWGCRHFZLODR-VJBWXMMDSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.54, ALogP 2.93, HBA 5, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1
InChIKey: JLPRXFQADIJCER-FSSWDIPSSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.52, ALogP 2.76, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIKey: AOSWKKZBRZECMV-NSOVKSMOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 528.61, ALogP 4, HBA 6, HBD 1, PSA 102.01, QED 0.4
Compound (SMILES): O=C(CO)[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIKey: MFNAFWNHZNRPJR-UIOOFZCWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.57, ALogP 3.43, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C1CCC(NC(=O)OCc2ccccc2)(C(=O)N[C@@H](CCc2ccccc2)C(=O)CO)CC1
InChIKey: IRWNJTIZRDDPCK-QFIPXVFZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.53, ALogP 2.47, HBA 6, HBD 3, PSA 121.8, QED 0.49
Compound (SMILES): CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1(NC(=O)OCc2ccccc2)CCSCC1
InChIKey: HRUYIZQVOURFNK-QHCPKHFHSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 = 33860 nM (pChEMBL 4.46999979019165)
Descriptors: MW 512.63, ALogP 3.43, HBA 7, HBD 2, PSA 110.8, QED 0.44
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](CCc2ccccc2)C(=O)CO)CCSCC1)OCc1ccccc1
InChIKey: GTVMZGCMUBWVQT-NRFANRHFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 470.59, ALogP 2.86, HBA 6, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ADFZRLCDZTVZRL-NSOVKSMOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 = 29670 nM (pChEMBL 4.53000020980835)
Descriptors: MW 530.62, ALogP 4.16, HBA 6, HBD 2, PSA 110.8, QED 0.3
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1
InChIKey: QETHVMMOZHBHHY-UIOOFZCWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 = 30080 nM (pChEMBL 4.519999980926514)
Descriptors: MW 488.58, ALogP 3.59, HBA 5, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1C2C=CC(C2)C1NC(=O)OCc1ccccc1
InChIKey: IXWYGOSFRDOORT-LDAQOYCWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.58, ALogP 3.35, HBA 6, HBD 2, PSA 110.8, QED 0.36
Compound (SMILES): O=C(NC1C2C=CC(C2)C1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1
InChIKey: ASQLHHFYZKKBHM-VTEZHUTGSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 = 33640 nM (pChEMBL 4.46999979019165)
Descriptors: MW 462.55, ALogP 2.78, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=C(CO)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIKey: PNBVCCNBLDPOTA-HKBOAZHASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.5, ALogP 1.44, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): O=C(CSCCCc1ccccc1)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIKey: PEOGBPZOQJURKT-NGDRWEMDSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 574.74, ALogP 4.81, HBA 6, HBD 2, PSA 95.94, QED 0.27
Compound (SMILES): CC(=O)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIKey: BBIVECJOTIGAJS-VJBWXMMDSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.6, ALogP 2.72, HBA 7, HBD 2, PSA 113.01, QED 0.52
Compound (SMILES): O=C(CN1CCOCC1)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIKey: XDBSVZZZDDNFBK-DSITVLBTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.6, ALogP 1.78, HBA 7, HBD 2, PSA 108.41, QED 0.5
Compound (SMILES): Cn1c(-c2c[nH]nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: JGMBDYVHJQPCAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 320.33, ALogP 3.07, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cn1c(-c2cn(CCO)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: SCFAXAIGJNYTQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 364.38, ALogP 2.54, HBA 7, HBD 1, PSA 81.65, QED 0.59
Compound (SMILES): CCOP(=O)(CCn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)n2C)nn1)OCC
InChIKey: GXZIHMSRYZODGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 484.47, ALogP 4.81, HBA 9, HBD 0, PSA 96.95, QED 0.3
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1)c1ccccc1
InChIKey: VIZCCOPDAKHRKH-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 425.47, ALogP 4.75, HBA 7, HBD 2, PSA 94.02, QED 0.42
Compound (SMILES): Cn1c(-c2cn(-c3cccc(C(=O)O)c3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: AWDXPJVBIPFUMF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): Cn1c(-c2cn(CCP(=O)([O-])[O-])nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1.[Na+].[Na+]
InChIKey: KTAAEGBHFHOMIG-UHFFFAOYSA-L
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.36, ALogP 2.72, HBA 7, HBD 2, PSA 118.95, QED 0.45
Compound (SMILES): Cl.Cn1c(-c2cn([C@H]3CCNC[C@@H]3F)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: HCPVVGFCXFZSCV-QQTWVUFVSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta (unknown origin) by radiometric assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 421.46, ALogP 3.42, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): Cn1c(-c2cn(-c3ccc(C(=O)O)cc3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: PSOABNHNKXPGIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3=NNC(=O)C4CC34)cc2)CC1
InChIKey: ODCFXBPEVBNSRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 327.43, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3=NN(C)C(=O)C4CC34)cc2)CC1
InChIKey: PSCJRLNSWOTJIL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.46, ALogP 2.75, HBA 4, HBD 0, PSA 45.14, QED 0.85
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C2CC12
InChIKey: HIOMOGJGDYPGSP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 353.47, ALogP 2.94, HBA 4, HBD 1, PSA 53.93, QED 0.91
Compound (SMILES): CN1N=C(c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C2CC2C1=O
InChIKey: JFRUETNFZHUWLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 367.49, ALogP 3.28, HBA 4, HBD 0, PSA 45.14, QED 0.82
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC12
InChIKey: GWVIOFUJTJGECV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12
InChIKey: GWVIOFUJTJGECV-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@@H]2C[C@H]12
InChIKey: GWVIOFUJTJGECV-MSOLQXFVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): CN1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O
InChIKey: QLBYNJNJSAHWFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 0, PSA 45.14, QED 0.84
Compound (SMILES): CCN1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O
InChIKey: IZLAOVPUDFOWQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 367.49, ALogP 3.28, HBA 4, HBD 0, PSA 45.14, QED 0.8
Compound (SMILES): CC(C)N1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O
InChIKey: OWWNOLJFXMYDST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 381.52, ALogP 3.67, HBA 4, HBD 0, PSA 45.14, QED 0.78
Compound (SMILES): O=C1C2CC2C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN1c1ccc(F)cc1
InChIKey: MIFDMQMAVDEZME-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 433.53, ALogP 4.61, HBA 4, HBD 0, PSA 45.14, QED 0.69
Compound (SMILES): CCN1CCC(Oc2ccc(C3=NNC(=O)C4CC34)cc2)CC1
InChIKey: IVMKVSRKTVFMDC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 313.4, ALogP 2.02, HBA 4, HBD 1, PSA 53.93, QED 0.93
Compound (SMILES): OC(CNc1cc(-c2ccc(Cl)cc2)ncn1)c1ccccc1
InChIKey: JRKMUBXKUGJNAA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.8, ALogP 3.94, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(F)cc2)ncn1)c1ccccc1
InChIKey: TWTVVAMXYHGLCS-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 1784 nM (pChEMBL 5.75)
Descriptors: MW 309.34, ALogP 3.43, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1
InChIKey: WTSVHVCKGORVBR-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 81.83, QED 0.76
Compound (SMILES): Cc1cccc(-c2cc(NCC(O)c3ccccc3)ncn2)c1
InChIKey: RGPFSAZNCGAEIC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 305.38, ALogP 3.6, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): OC(CNc1cc(-c2cccc(Cl)c2)ncn1)c1ccccc1
InChIKey: ZTNJVXATKFYIDV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 325.8, ALogP 3.94, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): OC(CNc1cc(-c2cccc(C(F)(F)F)c2)ncn1)c1ccccc1
InChIKey: GJLUUROODWWIPG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 359.35, ALogP 4.31, HBA 4, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): COc1cccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)c1
InChIKey: PKJXIIKGCGSYAD-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 321.38, ALogP 3.3, HBA 5, HBD 2, PSA 67.27, QED 0.73
Compound (SMILES): Cc1ccccc1-c1cc(NC[C@H](O)c2ccccc2)ncn1
InChIKey: HFAMWRCKHZXAPJ-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 3.6, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1C
InChIKey: XBOMNDJKFGULCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.41, ALogP 3.91, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1C
InChIKey: ZDUWLPCQKXCJJT-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 335.41, ALogP 3.61, HBA 5, HBD 2, PSA 67.27, QED 0.72
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1)c1ccccc1
InChIKey: NUNAMRHNYPKXEN-INIZCTEOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.34, ALogP 4.33, HBA 5, HBD 2, PSA 67.27, QED 0.61
Compound (SMILES): CCOc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1C(F)(F)F
InChIKey: FZLSHQKWKAHSFQ-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.4, ALogP 4.71, HBA 5, HBD 2, PSA 67.27, QED 0.6
Compound (SMILES): CCOc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1F
InChIKey: GPSXNRCLSLTAAH-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.4, ALogP 3.83, HBA 5, HBD 2, PSA 67.27, QED 0.68
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(OCC(F)(F)F)c(F)c2)ncn1)c1ccccc1
InChIKey: JQKJJWXGOQEYII-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 407.37, ALogP 4.37, HBA 5, HBD 2, PSA 67.27, QED 0.57
Compound (SMILES): CC(=O)c1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1F
InChIKey: BPWGWFIVHLKPHZ-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 351.38, ALogP 3.63, HBA 5, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(F)c2)ncn1)c1ccccc1
InChIKey: MTEBDARWCYAFDR-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.34, ALogP 4.45, HBA 4, HBD 2, PSA 58.04, QED 0.65
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)ncn1)c1ccccc1
InChIKey: XXIKUEQTEOBROE-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 393.8, ALogP 4.96, HBA 4, HBD 2, PSA 58.04, QED 0.64
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1
InChIKey: MDJZLXVNWZQKAO-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 393.8, ALogP 4.96, HBA 4, HBD 2, PSA 58.04, QED 0.64
Compound (SMILES): OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(F)c1
InChIKey: HVNPAPLTAKSZEE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 411.79, ALogP 5.1, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1F
InChIKey: ZFQXAWYKZYPICX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 411.79, ALogP 5.1, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): CSc1ccc(C(O)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1
InChIKey: TZRYZSXXSSNCKT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.89, ALogP 5.68, HBA 5, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(C(F)(F)F)c1
InChIKey: DQBXQRWDLCOYSX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.79, ALogP 5.98, HBA 4, HBD 2, PSA 58.04, QED 0.46
Compound (SMILES): OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(OC(F)(F)F)c1
InChIKey: QIQGKXQXUYGVIO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.79, ALogP 5.86, HBA 5, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): N#Cc1ccc(C(O)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1
InChIKey: OMOXUWIUESYJFL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.81, ALogP 4.83, HBA 5, HBD 2, PSA 81.83, QED 0.62
Compound (SMILES): N#Cc1cccc(C(O)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)c1
InChIKey: QDDFFNCPPVLXFC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.81, ALogP 4.83, HBA 5, HBD 2, PSA 81.83, QED 0.62
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(F)c(F)c1
InChIKey: AJFFUJDQJHFBRB-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.78, ALogP 5.24, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(Cl)c(F)c1
InChIKey: PRASIVWMMGLKBL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.23, ALogP 5.75, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(F)c(Cl)c1
InChIKey: ZPNRPVRFBHJHIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.23, ALogP 5.75, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): OC(CNc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)c1ccccc1
InChIKey: YSISJMHDRCZXGQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.35, ALogP 4.19, HBA 5, HBD 2, PSA 67.27, QED 0.68
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)c1ccccc1
InChIKey: YSISJMHDRCZXGQ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.35, ALogP 4.19, HBA 5, HBD 2, PSA 67.27, QED 0.68
Compound (SMILES): O[C@H](CNc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)c1ccccc1
InChIKey: YSISJMHDRCZXGQ-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 4.19, HBA 5, HBD 2, PSA 67.27, QED 0.68
Compound (SMILES): OC(CNc1cc(-c2ccccc2)ncn1)c1ccccc1
InChIKey: OUAJXBOTMURVJC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.29, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1
InChIKey: FOXHTVDXSRSVSW-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.38, ALogP 3.6, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCc1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1
InChIKey: BLJRHSVPMCSCMR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 319.41, ALogP 3.85, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): CC(C)c1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1
InChIKey: JQBDALKBSPRDSG-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.44, ALogP 4.41, HBA 4, HBD 2, PSA 58.04, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1
InChIKey: LMVMJCHTVUMGJA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 347.46, ALogP 4.59, HBA 4, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)c1ccccc1
InChIKey: LWBRNJHZBPKTCI-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.35, ALogP 4.31, HBA 4, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1
InChIKey: SJSLGWKFYKQPPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 321.38, ALogP 3.3, HBA 5, HBD 2, PSA 67.27, QED 0.73
Compound (SMILES): CCOc1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1
InChIKey: KIAHAWDPHGYPJL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.41, ALogP 3.69, HBA 5, HBD 2, PSA 67.27, QED 0.69
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(OCC(F)(F)F)cc2)ncn1)c1ccccc1
InChIKey: SNYSYRDFSADYLZ-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.38, ALogP 4.23, HBA 5, HBD 2, PSA 67.27, QED 0.63
Compound (SMILES): CSc1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1
InChIKey: HTHZDVJZKVXHKO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 337.45, ALogP 4.01, HBA 5, HBD 2, PSA 58.04, QED 0.67
Compound (SMILES): CCSc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1
InChIKey: BJXFNENCBXAMCX-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 351.48, ALogP 4.4, HBA 5, HBD 2, PSA 58.04, QED 0.62
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)c1ccccc1
InChIKey: OKGIYIRZKQSJLA-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.42, ALogP 4.9, HBA 5, HBD 2, PSA 58.04, QED 0.59
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: GDSKPIAEYNJODX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured by LC-MS/MS analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 554.38
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(F)(F)F)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: MSRFVAYVUUHQCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 603.53, ALogP 5.14, HBA 8, HBD 2, PSA 129.2, QED 0.26
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4cccc(C(F)(F)F)c4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: FCHSEIZGAPJLKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 603.53, ALogP 5.14, HBA 8, HBD 2, PSA 129.2, QED 0.26
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccc(C(F)(F)F)cc4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: KJVHQZBJZUVKEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 603.53, ALogP 5.14, HBA 8, HBD 2, PSA 129.2, QED 0.26
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: HSNVRQXJCBRZAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.56, ALogP 4.43, HBA 8, HBD 2, PSA 129.2, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(C)C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: QQCJQRGQHJYFGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 577.61, ALogP 5.24, HBA 8, HBD 2, PSA 129.2, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CJLFOZCDDFNSOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 534.54, ALogP 4.72, HBA 7, HBD 2, PSA 116.31, QED 0.33
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1N(C)S(=O)(=O)c1ccc(F)cc1F
InChIKey: JTSQQFLDSUTAMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 549.56, ALogP 4.14, HBA 8, HBD 1, PSA 120.41, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(C)(=O)=O
InChIKey: CVFBATDOQSKZOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.48, ALogP 2.41, HBA 8, HBD 2, PSA 129.2, QED 0.49
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)C(C)C
InChIKey: XMKQZYFAHHTULJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.54, ALogP 3.19, HBA 8, HBD 2, PSA 129.2, QED 0.45
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccccc1C
InChIKey: FEXTUSFUMVYBFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.58, ALogP 4.15, HBA 8, HBD 2, PSA 129.2, QED 0.35
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1cccc(C)c1
InChIKey: JLAZWUFUZDVBSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.58, ALogP 4.15, HBA 8, HBD 2, PSA 129.2, QED 0.35
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: DSQJVZCCWLGHTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.56, ALogP 3.71, HBA 9, HBD 2, PSA 152.99, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1cccnc1
InChIKey: LEPAEWXGTXYMEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 500.54, ALogP 3.23, HBA 9, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: PUIIYUKWWSWMRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.53, ALogP 4.12, HBA 8, HBD 2, PSA 129.2, QED 0.33
Compound (SMILES): CCn1c(N)nc2ccc(-c3cnc(OC)c(S(=O)(=O)Nc4ccc(F)cc4F)c3)cc2c1=O
InChIKey: FKUAUADTVPZXDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.49, ALogP 3.15, HBA 8, HBD 2, PSA 129.2, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(C4CCOCC4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: BTUKQVYIQOODQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.55, ALogP 3.48, HBA 9, HBD 2, PSA 138.43, QED 0.38
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BITYGNDFPWCLCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.53, ALogP 3.62, HBA 8, HBD 1, PSA 106.54, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3nc(N)c(-c4ccc(N5CCOCC5)cc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FFFQPROXASWICG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 603.65, ALogP 5.47, HBA 8, HBD 2, PSA 119.67, QED 0.25
Compound (SMILES): COc1ncc(-c2ccc3nc(N)c(-c4ccccc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ISKUKBKBISOCEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.55, ALogP 5.63, HBA 6, HBD 2, PSA 107.2, QED 0.3
Compound (SMILES): COc1ncc(-c2cnc3nc(N)c(-c4ccccc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: SBYFOHJJQOLDEW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 519.53, ALogP 5.03, HBA 7, HBD 2, PSA 120.09, QED 0.32
Compound (SMILES): COc1ncc(-c2cc3cc(-c4ccccc4)c(N)nc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ABEDHXMOGHHQTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.53, ALogP 5.03, HBA 7, HBD 2, PSA 120.09, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3nc(N)c(-c4ccccc4)cc3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FAUVEWWEOKRGLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.53, ALogP 5.03, HBA 7, HBD 2, PSA 120.09, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3nc(N)c(-c4ccccc4)nc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JBMPVRPUGHDUOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.53, ALogP 5.03, HBA 7, HBD 2, PSA 120.09, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XHJVXWBRJUGTON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 535.53, ALogP 4.12, HBA 8, HBD 2, PSA 129.2, QED 0.33
Compound (SMILES): Cc1ccccc1-n1cc(CN2CC=C(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: AKVBVQIQETWNOS-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 378.52, ALogP 6.23, HBA 2, HBD 0, PSA 8.17, QED 0.41
Compound (SMILES): CN(C)CCc1cn(-c2ccccc2)c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: FYWALZTZSURTBB-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 264.37, ALogP 3.73, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccccc1-n1cc(CCN(C)C)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: YEZFZZMGAJWAHM-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 278.4, ALogP 4.04, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1cccc(-n2cc(CCN(C)C)c3ccccc32)c1C.O=C(O)/C=C/C(=O)O
InChIKey: RGGSPPDOOYFUSP-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 292.43, ALogP 4.35, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(C)CCc1cn(-c2cccc3ccccc23)c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: ZPJGLEBCDBCRSO-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 314.43, ALogP 4.89, HBA 2, HBD 0, PSA 8.17, QED 0.52