lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H](c1ccccn1)C(F)(F)F)c1nc(N2CCOCC2)n2ccccc12
InChIKey: FKNCVLQSUDOQES-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 405.38, ALogP 2.6, HBA 6, HBD 1, PSA 71.76, QED 0.72
Compound (SMILES): O=C(NCC1(CO)CCCC1)c1nc(N2CCOCC2)n2ccccc12
InChIKey: XRNVQLCWOMNTOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 358.44, ALogP 1.45, HBA 6, HBD 2, PSA 79.1, QED 0.85
Compound (SMILES): O=C(NC(c1ccncc1)c1ccc(F)cc1)c1nc(N2CCC(F)(F)C2)c2cnccn12
InChIKey: MMHGPBDLBAEOQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 452.44, ALogP 3.63, HBA 6, HBD 1, PSA 75.42, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1nc(N2CCC(F)(F)CC2)c2cnccn12)C(C)(C)C
InChIKey: IFNYGHXKMOTXNI-GFCCVEGCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 365.43, ALogP 3.13, HBA 5, HBD 1, PSA 62.53, QED 0.91
Compound (SMILES): O=C(N[C@H](c1ccccn1)C(F)(F)F)c1nc(N2CCOCC2)c2cnccn12
InChIKey: QHPGFWKRMZAINM-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 406.37, ALogP 1.99, HBA 7, HBD 1, PSA 84.65, QED 0.71
Compound (SMILES): O=C(NC(c1cccnc1)C(F)(F)F)c1nc(N2CCOCC2)c2cnccn12
InChIKey: QDXFKAFGRSGQKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 406.37, ALogP 1.99, HBA 7, HBD 1, PSA 84.65, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2n1
InChIKey: SYJPZJMBCLGQFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 233.27, ALogP 1.25, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): COc1ccc2ccn(CCNC(C)=O)c2n1
InChIKey: GPYJQMJXDIABBK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 233.27, ALogP 1.18, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): CCC(=O)NCCn1ccc2ccc(OC)nc21
InChIKey: RQDRQFOSIGORHM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 247.3, ALogP 1.57, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): CCCC(=O)NCCn1ccc2ccc(OC)nc21
InChIKey: SRFKFUXRQNAXPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 261.32, ALogP 1.96, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): COc1ccc2c(CN(C)C)cn(CCNC(C)=O)c2n1
InChIKey: FTXCRBLIKHPLLW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 1.24, HBA 5, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): COc1ccc2c(CN(C)Cc3ccccc3)cn(CCNC(C)=O)c2n1
InChIKey: JLLJYJFJCQEJJV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.46, ALogP 2.81, HBA 5, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): COc1ccc2c(CN3CCCCC3)cn(CCNC(C)=O)c2n1
InChIKey: DFNVWYIFMXUJRF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 330.43, ALogP 2.17, HBA 5, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): COc1ccc2c(CN3CCOCC3)cn(CCNC(C)=O)c2n1
InChIKey: CRJVLUQEWDTFEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 1.01, HBA 6, HBD 1, PSA 68.62, QED 0.86
Compound (SMILES): COc1ccc2c(CN3CCN(c4cccc(Cl)c4)CC3)cn(CCNC(C)=O)c2n1
InChIKey: YZKFXOIWOSSUEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.96, ALogP 3.16, HBA 6, HBD 1, PSA 62.63, QED 0.61
Compound (SMILES): COc1ccc2c(CN3CCC(C(=O)c4ccc(F)cc4)CC3)cn(CCNC(C)=O)c2n1
InChIKey: PLSDMMCMCKLASA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 452.53, ALogP 3.42, HBA 6, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): CNCc1cn(CCNC(C)=O)c2nc(OC)ccc12
InChIKey: BNECBUSPJTTYQW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 8295 nM (pChEMBL 5.079999923706055)
Descriptors: MW 276.34, ALogP 0.9, HBA 5, HBD 2, PSA 68.18, QED 0.82
Compound (SMILES): COc1ccc2c(C(=O)C(F)(F)F)cn(CCNC(C)=O)c2n1
InChIKey: JDACSMSKZRUGMB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.28, ALogP 1.93, HBA 5, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): COc1ccc2c(I)cn(CCNC(C)=O)c2n1
InChIKey: MLYWJXPMINHYNS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.17, ALogP 1.79, HBA 4, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): COc1ccc2c3c(n(CCNC(C)=O)c2n1)CCCC3
InChIKey: PHKIWNIEUVDHIM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 287.36, ALogP 2.06, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): COCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: PDAQYFOOWGQKFR-XGLRFROISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.61, ALogP 1.5, HBA 10, HBD 2, PSA 142.64, QED 0.5
Compound (SMILES): COCCN(C[C@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: PDAQYFOOWGQKFR-PHSANKKPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 523.61, ALogP 1.5, HBA 10, HBD 2, PSA 142.64, QED 0.5
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: ILHDZJHLVBFCDE-JINQPTGOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 537.64, ALogP 1.89, HBA 10, HBD 2, PSA 142.64, QED 0.43
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CCOC(C)C)C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1
InChIKey: WGEPMLUTQQQQSC-GVNKFJBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 551.66, ALogP 2.27, HBA 10, HBD 2, PSA 142.64, QED 0.45
Compound (SMILES): CCCCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: CNDFZFNVVGFVSZ-GVNKFJBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 535.66, ALogP 3.04, HBA 9, HBD 2, PSA 133.41, QED 0.44
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1
InChIKey: XMCAETDASGAZSZ-YMQLSTQVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 547.67, ALogP 3.18, HBA 9, HBD 2, PSA 133.41, QED 0.54
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: UBGPQKGLZLBDPE-GVNKFJBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 553.08, ALogP 2.93, HBA 8, HBD 2, PSA 116.61, QED 0.43
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WIUWJZGAVWPJKP-GVNKFJBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 553.08, ALogP 2.93, HBA 8, HBD 2, PSA 116.61, QED 0.43
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1Cl
InChIKey: LEHBRCOLRVRBBU-DQUNLGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 553.08, ALogP 2.93, HBA 8, HBD 2, PSA 116.61, QED 0.43
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1OC
InChIKey: UREDWEOAHWPLON-LWAJAQLZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 548.66, ALogP 2.29, HBA 9, HBD 2, PSA 125.84, QED 0.41
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1F
InChIKey: JHEJAPHOSMBKJY-DQUNLGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 536.62, ALogP 2.42, HBA 8, HBD 2, PSA 116.61, QED 0.45
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C#N
InChIKey: ZPHJYLLAOXJARH-YMQLSTQVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 543.64, ALogP 2.15, HBA 9, HBD 2, PSA 140.4, QED 0.43
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: GRFJJAWWBOABJH-DQUNLGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 586.63, ALogP 3.3, HBA 8, HBD 2, PSA 116.61, QED 0.41
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C
InChIKey: JDFJJGRNMNHIGL-YMQLSTQVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 532.66, ALogP 2.59, HBA 8, HBD 2, PSA 116.61, QED 0.45
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: ONZIIEDMJXLRAD-UHFKCPIBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 546.69, ALogP 2.9, HBA 8, HBD 2, PSA 116.61, QED 0.44
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C
InChIKey: AZWFENCKMNSKBH-XADRRFQNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.65, ALogP 2.24, HBA 9, HBD 2, PSA 125.57, QED 0.45
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: KDVVGAZDAXSUBA-ALLRNTDFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 532.7, ALogP 3.26, HBA 7, HBD 2, PSA 99.54, QED 0.45
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc(F)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: JANLTTGWVGUGII-ALLRNTDFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 534.69, ALogP 3.69, HBA 6, HBD 1, PSA 79.31, QED 0.47
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc(C#N)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: JPBNLFIIFNMMLS-QUWDGAPNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 541.71, ALogP 3.42, HBA 7, HBD 1, PSA 103.1, QED 0.46
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc(C(N)=O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: WLNYVAADQZVUHY-GMMLNUAGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 559.73, ALogP 2.65, HBA 7, HBD 2, PSA 122.4, QED 0.41
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3cc4c(cc3O2)CNC4=O)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: BWCCMCBGMWBCFE-SUHMBNCMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 571.74, ALogP 2.79, HBA 7, HBD 2, PSA 108.41, QED 0.42
Compound (SMILES): CCOCCN(C[C@@H](O)CN1CCCC2(CCc3c(ccc4[nH]ncc34)O2)C1)S(=O)(=O)c1c(C)cccc1C
InChIKey: ZSKFBGIRLVOQAD-QASNXKAYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 556.73, ALogP 3.43, HBA 7, HBD 2, PSA 107.99, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)c1
InChIKey: DJTVQVIZMNHBCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition hERG by patch clamp method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.05, ALogP 6.58, HBA 4, HBD 1, PSA 50.16, QED 0.32
Compound (SMILES): CC(O)CCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: OYOODXKCWJLXMH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 345.53, ALogP 4.54, HBA 4, HBD 1, PSA 50.94, QED 0.85
Compound (SMILES): CC(O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: LWSUXLRGYIUHPP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 421.51, ALogP 5.64, HBA 4, HBD 1, PSA 50.94, QED 0.66
Compound (SMILES): CC(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: JRXYXRZPMZCAIV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 419.49, ALogP 5.85, HBA 4, HBD 0, PSA 47.78, QED 0.59
Compound (SMILES): CC(F)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZTWDQFBBGCYGMR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 423.5, ALogP 6.62, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCCC(C)(F)F)(CC1)CC2
InChIKey: RJDVDAPIQXMABK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 441.49, ALogP 6.92, HBA 3, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): COCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: BQIIPZMTXFQIQG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.51, ALogP 5.91, HBA 4, HBD 0, PSA 39.94, QED 0.52
Compound (SMILES): CCOCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: QAWPXQQBJVQBKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.45, ALogP 5.13, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(Cl)cc3)(CC1)CC2
InChIKey: UVDHSOZENUAPIZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 475.94, ALogP 6.83, HBA 4, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(S(C)(=O)=O)cc3)(CC1)CC2
InChIKey: MUQZDSVVZOGCQZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.59, ALogP 5.58, HBA 6, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNS(C)(=O)=O)(CC1)CC2
InChIKey: DFILCFKLBRQIOI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.51, ALogP 3.64, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: WXQSNGSOFFPUSE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.24, HBA 5, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1F)N1CCC2(CC1)OCc1cc(Br)ccc1O2
InChIKey: DCIPWBDOWNKCCS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.27, ALogP 4.52, HBA 3, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): Cn1c(=O)n(C2CCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: CMAXRDZPNRLDDJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.99, HBA 7, HBD 0, PSA 69.09, QED 0.45
Compound (SMILES): Cn1c(=O)n(C2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: ISRSUPSGMWOLAG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 425.49, ALogP 4.38, HBA 7, HBD 0, PSA 69.09, QED 0.43
Compound (SMILES): CCn1c(=O)n(C2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: NXTBLPPTZRPJCA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.52, ALogP 4.87, HBA 7, HBD 0, PSA 69.09, QED 0.4
Compound (SMILES): CCn1c(=O)n(C2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ncccc21
InChIKey: IDXXQXPYKNNTDF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 4.26, HBA 8, HBD 0, PSA 81.98, QED 0.42
Compound (SMILES): CCn1c(=O)n([C@@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ncccc21
InChIKey: IDXXQXPYKNNTDF-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.51, ALogP 4.26, HBA 8, HBD 0, PSA 81.98, QED 0.42
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ncccc21
InChIKey: IDXXQXPYKNNTDF-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 4.26, HBA 8, HBD 0, PSA 81.98, QED 0.42
Compound (SMILES): Cn1c(=O)n(C2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)c2ccccc21
InChIKey: ZBUCFEKOUQYQCK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.38, HBA 7, HBD 0, PSA 69.09, QED 0.43
Compound (SMILES): Cn1c(=O)n(C2CCCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: YPTLBWYPBTYHLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 4.77, HBA 7, HBD 0, PSA 69.09, QED 0.4
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ncc(-c4cc5ccccc5o4)cn3)C2)c2ncccc21
InChIKey: YMEYKMCREDIQJP-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 4.26, HBA 8, HBD 0, PSA 81.98, QED 0.42
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIKey: HNAXTPUAJURCOW-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.52, ALogP 4.87, HBA 7, HBD 0, PSA 69.09, QED 0.4
Compound (SMILES): CCn1c(=O)n(C2CCCN(c3cc(-c4cc5ccccc5o4)ncn3)C2)c2ncccc21
InChIKey: XOQXUCUTFBBSGW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.51, ALogP 4.26, HBA 8, HBD 0, PSA 81.98, QED 0.42
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3cc(-c4cc5ccccc5o4)nc(N)n3)C2)c2ncccc21
InChIKey: QFXIPDZEIKQHCZ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.52, ALogP 3.84, HBA 9, HBD 1, PSA 108, QED 0.44
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccccc4)n3)C2)c2ncccc21
InChIKey: MMRUYXUSPJFWKJ-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.49, ALogP 3.52, HBA 7, HBD 0, PSA 68.84, QED 0.52
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccccc4F)n3)C2)c2ccccc21
InChIKey: JAORYJZSKWHLAL-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.49, ALogP 4.26, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)c2ccccc21
InChIKey: LEDRNPXSCNLHTE-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.49, ALogP 4.26, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)c2ccccc21
InChIKey: WCHKBNSTCRGDQJ-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.49, ALogP 4.26, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(Cl)cc4)n3)C2)c2ccccc21
InChIKey: PCLDJIBOFBMGLK-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.94, ALogP 4.77, HBA 6, HBD 0, PSA 55.95, QED 0.46
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(C)cc4)n3)C2)c2ccccc21
InChIKey: IOQQNBHFWBPNSF-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.53, ALogP 4.43, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(Cl)s4)n3)C2)c2ccccc21
InChIKey: NGYLGKJFTFTOSD-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.97, ALogP 4.84, HBA 7, HBD 0, PSA 55.95, QED 0.46
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(F)cc4)n3)C2)c2ncccc21
InChIKey: XWGSDOXTZGMGQV-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.48, ALogP 3.66, HBA 7, HBD 0, PSA 68.84, QED 0.51
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cccs4)n3)C2)c2ncccc21
InChIKey: JUJZRLWKNXLVPN-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.52, ALogP 3.58, HBA 8, HBD 0, PSA 68.84, QED 0.52
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(Cl)s4)n3)C2)c2ncccc21
InChIKey: LUUJSZJFOWCYDK-AWEZNQCLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.96, ALogP 4.23, HBA 8, HBD 0, PSA 68.84, QED 0.47
Compound (SMILES): O=c1n(CC(F)(F)F)c2cccnc2n1[C@H]1CCCN(c2nccc(-c3ccc(Cl)s3)n2)C1
InChIKey: MWAWTCMUQLWGIQ-ZDUSSCGKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.93, ALogP 4.77, HBA 8, HBD 0, PSA 68.84, QED 0.41
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2ncccc21
InChIKey: KPHKKPXBQCDXEL-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.58, ALogP 4.73, HBA 8, HBD 0, PSA 68.84, QED 0.39
Compound (SMILES): CCn1c(=O)n([C@H]2CCCN(c3cc(-c4ccc(F)cc4)nc(N)n3)C2)c2ncccc21
InChIKey: GOAHJOYNOINZBH-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 433.49, ALogP 3.24, HBA 8, HBD 1, PSA 94.86, QED 0.53
Compound (SMILES): Cn1cc(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIKey: DAMCTIRKMGYTMY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.56, ALogP 5.63, HBA 6, HBD 0, PSA 46.84, QED 0.38
Compound (SMILES): N#CCn1cc(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIKey: UGDFHKDERAZDTE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.57, ALogP 5.62, HBA 7, HBD 0, PSA 70.63, QED 0.36
Compound (SMILES): Cc1[nH]c2ncccc2c1C1CCCN(c2nccc(-c3cc4ccccc4s3)n2)C1
InChIKey: NJIDNYJBNGUBJU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 425.56, ALogP 5.93, HBA 5, HBD 1, PSA 57.7, QED 0.39
Compound (SMILES): CCn1c(C)c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIKey: DPEMSOSNHCCDGQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 453.62, ALogP 6.42, HBA 6, HBD 0, PSA 46.84, QED 0.31
Compound (SMILES): CCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: BOZUAKRAAYEOLG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.53, ALogP 4.03, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCCS(=O)(=O)NCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: CLPWJRQJAHLUQT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 470.56, ALogP 4.42, HBA 5, HBD 1, PSA 76.88, QED 0.65
Compound (SMILES): CCSCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: UAYZIYYBLXQLES-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 423.55, ALogP 6.24, HBA 4, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CC[S+]([O-])CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: HDJZSGDARWVVJV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.55, ALogP 5.25, HBA 4, HBD 0, PSA 53.77, QED 0.58
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZQPJDHAUCVEXLU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.55, ALogP 4.92, HBA 5, HBD 0, PSA 64.85, QED 0.62
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(C)(=O)=O)(CC1)CC2
InChIKey: FZVYZFRWYBAMAX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.52, ALogP 4.53, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): CCCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZRWCLFICBXDDJY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 469.57, ALogP 5.31, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: KGLIHOPUIXJEHX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 469.57, ALogP 5.31, HBA 5, HBD 0, PSA 64.85, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)C(C)(C)C)(CC1)CC2
InChIKey: GHISAKGSVUVTIE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.6, ALogP 5.7, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)c3ccccc3)(CC1)CC2
InChIKey: JBDITXLBFFQSTN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 503.59, ALogP 5.96, HBA 5, HBD 0, PSA 64.85, QED 0.42
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)c3ccc(F)cc3)(CC1)CC2
InChIKey: MVGZKTAXQNUWOV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 521.58, ALogP 6.1, HBA 5, HBD 0, PSA 64.85, QED 0.29
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIKey: SYOUVVMHXMQLMO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 495.49, ALogP 5.42, HBA 5, HBD 0, PSA 64.85, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)CC(F)(F)F)(CC1)CC2
InChIKey: NVNIPOVLJBAUGM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 509.52, ALogP 5.46, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): CCS(=O)(=O)CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: IIUAOVVCEISVLV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 441.52, ALogP 4.53, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ORQZQBUNAMJFCY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 469.57, ALogP 5.31, HBA 5, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): CCS(=O)(=O)CCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: OJOIZXGLYDYZSP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 483.6, ALogP 5.7, HBA 5, HBD 0, PSA 64.85, QED 0.45
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4Cl)n3C)(CC1)CC2
InChIKey: UEVJSVSXEAWSIN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.99, ALogP 4.55, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4cccc(Cl)c4)n3C)(CC1)CC2
InChIKey: FDUGOQBNTQPANC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.99, ALogP 4.55, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(Cl)cc4)n3C)(CC1)CC2
InChIKey: ADLLAELRQCIVNK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 421.99, ALogP 4.55, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(O)cc4Cl)n3C)(CC1)CC2
InChIKey: DKVFLOAIDJATMS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.99, ALogP 4.26, HBA 6, HBD 1, PSA 85.08, QED 0.73
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4Br)n3C)(CC1)CC2
InChIKey: VRYRRYFFSYUFNW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.45, ALogP 4.66, HBA 5, HBD 0, PSA 64.85, QED 0.62
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C)n3C)(CC1)CC2
InChIKey: BRPRVVJRJMNSBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.58, ALogP 4.21, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4F)n3C)(CC1)CC2
InChIKey: LOLPZHHJXGSPLZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 405.54, ALogP 4.04, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YKHBDAXQBMVSEH-QOMFFSOSSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium BoNT/A protease light chain
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.8, ALogP 7.41, HBA 4, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): Cc1c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N
InChIKey: OZRJTNXVIRAQAD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human FAAH
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.6, ALogP 5.92, HBA 7, HBD 0, PSA 70.63, QED 0.33
Compound (SMILES): Cc1c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CCO
InChIKey: RXVRDGZXPYUYJA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.61, ALogP 5.39, HBA 7, HBD 1, PSA 67.07, QED 0.37
Compound (SMILES): Cc1c([C@@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CCO
InChIKey: RXVRDGZXPYUYJA-HXUWFJFHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 469.61, ALogP 5.39, HBA 7, HBD 1, PSA 67.07, QED 0.37
Compound (SMILES): Cc1c([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CCO
InChIKey: RXVRDGZXPYUYJA-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 5.39, HBA 7, HBD 1, PSA 67.07, QED 0.37