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)c1cccc(F)c1
InChIKey: XOJHKDOLNQRWMT-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 36360 nM (pChEMBL 4.440000057220459)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 20180 nM (pChEMBL 4.699999809265137)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 47230 nM (pChEMBL 4.329999923706055)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 11910 nM (pChEMBL 4.920000076293945)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 25440 nM (pChEMBL 4.590000152587891)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
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: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum cysteine protease falcipain-3
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): OCCOCCOCCOCCOCCOCCOCCOCCn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)nn1
InChIKey: JIZLDOUVZHTVHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 659.71, ALogP 2.91, HBA 14, HBD 1, PSA 154.47, QED 0.1
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 p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.33, ALogP 3.07, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc(-c3c[nH]nn3)oc2-c2ccncc2)cc1
InChIKey: POCMAAGNVJGASN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.29, ALogP 3.33, HBA 5, HBD 1, PSA 80.49, 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 p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.38, ALogP 2.54, HBA 7, HBD 1, PSA 81.65, QED 0.59
Compound (SMILES): CCOC(=O)Cn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)n2C)nn1
InChIKey: ZCLIHSUEWMTARM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 406.42, ALogP 3.11, HBA 8, HBD 0, PSA 87.72, QED 0.46
Compound (SMILES): C[C@@H](C(=O)O)n1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)n2C)nn1
InChIKey: RKHRYUVGWYSIAH-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.39, ALogP 3.19, HBA 7, HBD 1, PSA 98.72, QED 0.56
Compound (SMILES): C[C@@H](C(=O)O)n1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)nn1
InChIKey: RUPNSRQTLULNKV-NSHDSACASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 379.35, ALogP 3.45, HBA 7, HBD 1, PSA 106.93, QED 0.57
Compound (SMILES): Cn1c(-c2cn(C(C)(C)C(=O)O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: QTKZQUUSBRYCAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 406.42, ALogP 3.37, HBA 7, HBD 1, PSA 98.72, QED 0.55
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 p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.47, ALogP 4.75, HBA 7, HBD 2, PSA 94.02, QED 0.42
Compound (SMILES): Cn1cnc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: FNGUCZIXHNTIOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 253.28, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): C#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1C
InChIKey: QBYFCKMSJXQDHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 277.3, ALogP 3.27, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): C#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)o1
InChIKey: VPZCYPYXRFRDLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 264.26, ALogP 3.52, HBA 3, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): Cn1c(C#CCO)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: MPAJVRCZCHKUNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 307.33, ALogP 2.63, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cn1c(-c2cn(C[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: DRNIKDDLRWYDHF-JTLUYSSBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.47, ALogP 0.35, HBA 11, HBD 4, PSA 151.57, QED 0.32
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)O[C@H](Cn2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)[C@H]1O
InChIKey: ARIBJOMQKSOVNP-DRASZATQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 469.43, ALogP 0.6, HBA 11, HBD 4, PSA 159.78, QED 0.33
Compound (SMILES): Cn1c(-c2cn(C3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: OCCILNNHXHRPRL-QAKXDBDYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 496.46, ALogP 0.61, HBA 11, HBD 4, PSA 168.64, QED 0.31
Compound (SMILES): O=C(O)[C@H]1OC(n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IGLWUQNSOFKXLJ-IFHXMIEPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 483.41, ALogP 0.87, HBA 11, HBD 4, PSA 176.85, QED 0.32
Compound (SMILES): Cn1c(-c2cn(CC(=O)O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: LEJCWBHWMGCZAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 378.37, ALogP 2.63, HBA 7, HBD 1, PSA 98.72, QED 0.57
Compound (SMILES): Cn1c(-c2cn(CC(=O)[O-])nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1.[Li+]
InChIKey: LNVPDKIXGAQMKF-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.37, ALogP 2.63, HBA 7, HBD 1, PSA 98.72, QED 0.57
Compound (SMILES): O=C([O-])Cn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)nn1.[Li+]
InChIKey: CFTGPTVFNFXWLO-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 365.32, ALogP 2.89, HBA 7, HBD 1, PSA 106.93, QED 0.58
Compound (SMILES): Cn1c(-c2cn([C@@H](CC(=O)[O-])C(=O)[O-])nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1.[Na+].[Na+]
InChIKey: GHENPFANYBLHPK-SQKCAUCHSA-L
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 436.4, ALogP 2.65, HBA 8, HBD 2, PSA 136.02, QED 0.45
Compound (SMILES): Cn1c(-c2cn(-c3cccc(C(=O)O)c3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: AWDXPJVBIPFUMF-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): C[N+](C)(C)CCO.Cn1c(-c2cn(-c3cccc(C(=O)[O-])c3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: VOCPUPWQPNSUQZ-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): Cn1c(-c2cn(CCOP(=O)([O-])[O-])nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1.[Na+].[Na+]
InChIKey: LCVZGSWFVRDTID-UHFFFAOYSA-L
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.36, ALogP 2.66, HBA 8, HBD 2, PSA 128.18, QED 0.42
Compound (SMILES): Cn1c(-c2cn(CCP(=O)([O-])[O-])nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1.[Na+].[Na+]
InChIKey: KTAAEGBHFHOMIG-UHFFFAOYSA-L
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 421.46, ALogP 3.42, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): Cn1c(-c2cn(-c3cccc(C(=O)NCCCO)c3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: WWSNBGWXZWKDMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 497.53, ALogP 3.65, HBA 8, HBD 2, PSA 110.75, QED 0.32
Compound (SMILES): Cn1c(-c2cn(CC(=O)NCCO)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: MUBBOHKHOOLEKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.44, ALogP 1.66, HBA 8, HBD 2, PSA 110.75, QED 0.47
Compound (SMILES): O=C(c1ccc(-n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)cc1)N1CCN(CCO)CC1
InChIKey: CBEOCZFAPMDMEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 539.57, ALogP 3.54, HBA 9, HBD 1, PSA 113.41, QED 0.33
Compound (SMILES): Cn1c(-c2cn(CC(=O)N3CCN(CCO)CC3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: KMYYOXKUKTWEBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 490.54, ALogP 1.68, HBA 9, HBD 1, PSA 105.2, QED 0.42
Compound (SMILES): CCOC(=O)Cn1nncc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1C
InChIKey: SWWZTTGXZVTHNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 406.42, ALogP 3.11, HBA 8, HBD 0, PSA 87.72, QED 0.46
Compound (SMILES): C[N+](C)(C)CCO.Cn1c(-c2cnnn2CC(=O)[O-])nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: KUNQLWCFOUFCGG-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.37, ALogP 2.63, HBA 7, HBD 1, PSA 98.72, QED 0.57
Compound (SMILES): CN(C)c1ccc(-n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)n3C)nn2)cc1
InChIKey: IORPDSYMOYGZSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.5, ALogP 4.6, HBA 7, HBD 0, PSA 64.66, QED 0.4
Compound (SMILES): CN(C)c1ccc(-n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)cc1
InChIKey: ZNIAGJKAFKTVOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 426.46, ALogP 4.86, HBA 7, HBD 0, PSA 72.87, QED 0.4
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 p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)cc1
InChIKey: ZKWFNDJCBDYTEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.4, ALogP 4.49, HBA 7, HBD 1, PSA 106.93, QED 0.44
Compound (SMILES): COC(=O)c1cccc(-n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)n3C)nn2)c1
InChIKey: OFQBMPPLHPLFKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 454.47, ALogP 4.32, HBA 8, HBD 0, PSA 87.72, QED 0.37
Compound (SMILES): Cl.Cn1c(-c2cn(-c3ccccc3C(=O)O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: UZFKZKKEUMBMQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): Cl.O=C(O)c1ccccc1-n1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)nn1
InChIKey: MUDSXUVVTABFPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 427.4, ALogP 4.49, HBA 7, HBD 1, PSA 106.93, QED 0.44
Compound (SMILES): Cl.Cn1c(-c2cn(-c3ccccc3O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: KWKGADHBOLFVQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.43, ALogP 4.24, HBA 7, HBD 1, PSA 81.65, QED 0.48
Compound (SMILES): Cl.Oc1ccccc1-n1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)nn1
InChIKey: PFCGBZXBZDHZHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.39, ALogP 4.5, HBA 7, HBD 1, PSA 89.86, QED 0.48
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)n3C)nn2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WPYVPVRRHIXKFU-JQUYAQERSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 650.62, ALogP 2.8, HBA 15, HBD 0, PSA 175.85, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: ZQMAZFNXKSKZDL-OYOYIPOJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 637.58, ALogP 3.06, HBA 15, HBD 0, PSA 184.06, QED 0.19
Compound (SMILES): Cn1c(-c2cn([C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: OXLSSSLDAPCKMJ-ZOILTUEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 482.47, ALogP 0.52, HBA 11, HBD 4, PSA 151.57, QED 0.32
Compound (SMILES): OC[C@H]1OC(O)[C@H](n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)[C@@H](O)[C@@H]1O
InChIKey: HVUYOKFQUXOKMH-DVKCISKWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.43, ALogP 0.77, HBA 11, HBD 4, PSA 159.78, QED 0.33
Compound (SMILES): Cn1c(-c2cn(CCOCCOCCOCCN)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: PUSXRBFWCZSEET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 495.56, ALogP 2.56, HBA 10, HBD 1, PSA 115.13, QED 0.27
Compound (SMILES): Cn1c(-c2cn(CCOCCOCCOCCO)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: IOLPOFVCLSCISV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.54, ALogP 2.59, HBA 10, HBD 1, PSA 109.34, QED 0.27
Compound (SMILES): OCCOCCOCCOCCn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)nn1
InChIKey: SGHVUKOYTZHAHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.5, ALogP 2.84, HBA 10, HBD 1, PSA 117.55, QED 0.27
Compound (SMILES): Cn1c(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCO)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: DKOGNSPGLPAQJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38a MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 672.76, ALogP 2.66, HBA 14, HBD 1, PSA 146.26, QED 0.1
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3=NNC(=O)C4CC34)cc2)CC1
InChIKey: ODCFXBPEVBNSRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 3433 nM (pChEMBL 5.460000038146973)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 10000 nM (pChEMBL 5)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat 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): OC(CNc1cc(-c2cccc(Cl)c2)ncn1)c1ccccc1
InChIKey: ZTNJVXATKFYIDV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 1267 nM (pChEMBL 5.900000095367432)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 10000 nM (pChEMBL 5)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat 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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat 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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat 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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 2902 nM (pChEMBL 5.539999961853027)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
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), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.38, ALogP 4.23, HBA 5, HBD 2, PSA 67.27, QED 0.63