lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccc(F)cc5)c4)CC3)cccc2n1
InChIKey: LMTQZFXYMFRKKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): CCOC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: KJVMAQQFBLAGOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 418.54, ALogP 4.48, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CC(=O)N(C)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: YUTQNVDHIPEDLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 402.54, ALogP 3.89, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1
InChIKey: ANGUXJDGJCHGOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as probe
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.54, ALogP 3.44, HBA 4, HBD 1, PSA 51.71, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCCNC5=O)c4)CC3)cccc2n1
InChIKey: BCEHGFDIYZMEPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.57, ALogP 3.83, HBA 4, HBD 1, PSA 51.71, QED 0.67
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCOC5=O)c4)CC3)cccc2n1
InChIKey: ZGKITGMYHCRUFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCCOC5=O)c4)CC3)cccc2n1
InChIKey: DSVNWBCSOKKCGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 430.55, ALogP 4.25, HBA 5, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5C(=O)CCC5=O)c4)CC3)cccc2n1
InChIKey: LONJUKJJLPCGGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.54, ALogP 3.56, HBA 5, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(-n5cccn5)c4)CC3)cccc2n1
InChIKey: SIMNKURLSFAWDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 397.53, ALogP 4.09, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: RHBGIYVTIXQCKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.62, ALogP 4.06, HBA 5, HBD 1, PSA 65.54, QED 0.56
Compound (SMILES): C=C1/C=C(\C)[C@H](CC)CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1
InChIKey: LCMZUWGOWDQRBC-WGUQXDEUSA-N
Target: Inositol phosphorylceramide synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O13332
Assay: Inhibition of Candida albicans ATCC 38247 inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.51, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.74
Compound (SMILES): CCCCCCCCCC[C@H](C)[C@@H](O)[C@@H](C)/C=C(C)/C=C(\C)C(=O)[C@H](C)/C=C(\C)C(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)O
InChIKey: MCNCNVGBSVXONP-PUJVZGPTSA-N
Target: Inositol phosphorylceramide synthase catalytic subunit AUR1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P36107
Assay: Inhibition of aureobasidin A-resistant Saccharomyces cerevisiae inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 596.8, ALogP 4.9, HBA 8, HBD 5, PSA 161.59, QED 0.05
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNPOXVZMRSDIJD-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 500.2, ALogP 5.81, HBA 3, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: NOBGQGXPNOIMQT-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.47, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2
InChIKey: ZYGZDPKEZBLAHD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: ZTMGYWMZJBHXBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.41, ALogP 5.85, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnc3)c1)=N2
InChIKey: WLGXHFREMLNUDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): Nc1ccc(C#Cc2n[nH]c3ccccc23)cc1
InChIKey: AIAQIHMLOXYLOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccccc1
InChIKey: PBVODLIVAWFCPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 2.96, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): Fc1cc(F)cc(C#Cc2n[nH]c3ccccc23)c1
InChIKey: MFZIDGDFSINAIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 3.24, HBA 1, HBD 1, PSA 28.68, QED 0.61
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1cccnc1
InChIKey: GZOXBNAYOLYVTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.25, ALogP 2.36, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccncc1
InChIKey: SHPLHKPOBQVQPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 219.25, ALogP 2.36, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CN(C)CC#Cc1n[nH]c2ccccc12
InChIKey: RQLKKFJNBKOUGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.26, ALogP 1.48, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccccn1
InChIKey: PDHRIFYPBBUERI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.25, ALogP 2.36, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Nc1cccc(C#Cc2n[nH]c3ccccc23)c1
InChIKey: KWDWCNUKZHIQCN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): C(#CC1CCCC1)c1n[nH]c2ccccc12
InChIKey: RAGNROXQUZBSQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.28, ALogP 3.1, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): C(#CC1CC1)c1n[nH]c2ccccc12
InChIKey: RKZRRSJTRUBLDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.23, ALogP 2.32, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): Nc1ccccc1C#Cc1n[nH]c2ccccc12
InChIKey: MMBGCGZKLJHHNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): FC(F)(F)c1cc(C#Cc2n[nH]c3ccccc23)cc(C(F)(F)F)c1
InChIKey: PBTMDZSKRVIXLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.25, ALogP 5, HBA 1, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccsc1
InChIKey: KJUORGPLXTXAFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.29, ALogP 3.02, HBA 2, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): N#Cc1ccc(C#Cc2n[nH]c3ccccc23)cc1
InChIKey: CVGIMJXXSMYXAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.27, ALogP 2.83, HBA 2, HBD 1, PSA 52.47, QED 0.62
Compound (SMILES): C(#Cc1n[nH]c2ncccc12)c1ccncc1
InChIKey: JGQJFQCPRFMJSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.24, ALogP 1.75, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): C(#Cc1n[nH]c2ncccc12)c1cccnc1
InChIKey: BYOMFJXWNOZSOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.24, ALogP 1.75, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): O=C(CCCCCC1OCCCCCOc2ccccc2NC1=O)NO
InChIKey: LOHSCPHJUJZDDV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetric assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.44, ALogP 3.03, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): O=C(CCCCCC1OCCCCCCOc2ccccc2NC1=O)NO
InChIKey: WCTLKUHJSQSAOJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetric assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 378.47, ALogP 3.42, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): O=C(CCCCCC1OCCCCCCCOc2ccccc2NC1=O)NO
InChIKey: HONLBMJVWSMASP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.5, ALogP 3.81, HBA 5, HBD 3, PSA 96.89, QED 0.39
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-FPLPWBNLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetric assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-YLNCNTMDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetric assay
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-XBKFQHLESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetric assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetric assay
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-HSZRJFAPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetric assay
Measurement: IC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1)C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC2=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CWNAVTGZTFFGCT-XCMVFSFCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Antagonist activity at NOR in mouse Neuro-2a cells assessed as inhibition of nociceptin-induced ERK phosphorylation administered for 15 mins before nociceptin challenge by competitive inhibition assay
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 2092.33
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to Histamine receptor H2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: ZCJYRUIJZMZVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 388.51, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: QDNMAHYHMXHIIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.54, ALogP 4.26, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: SYWSPGNYZDCPLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.57, ALogP 4.5, HBA 4, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)C(C)(C)C)c4)CC3)cccc2n1
InChIKey: AZUIXALAIAVCPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.6, ALogP 4.89, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3)cccc2n1
InChIKey: NHDILTZHICULAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 450.59, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5F)c4)CC3)cccc2n1
InChIKey: KGIPJSRRBSRWME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cccc(F)c5)c4)CC3)cccc2n1
InChIKey: ISRPLSQREDOZNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccc(F)cc5)c4)CC3)cccc2n1
InChIKey: DDSXQLHFTRQRQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: LAGFATPSBLZHLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)c1
InChIKey: KMEFNWXKVCTDEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)cc1
InChIKey: IWZDMBDTUWIZSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1
InChIKey: QIJPXEALWJLAOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 452.56, ALogP 3.95, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5csc(C)n5)c4)CC3)cccc2n1
InChIKey: YRAPNFDLJRSFKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 471.63, ALogP 4.93, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5scnc5C)c4)CC3)cccc2n1
InChIKey: JAGDCXFKDMXWPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.63, ALogP 4.93, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: VIPSEWNPWLYICF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 417.56, ALogP 4.05, HBA 4, HBD 2, PSA 60.5, QED 0.64
Compound (SMILES): CCCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: DXJFDYSVNWBHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.58, ALogP 4.44, HBA 4, HBD 2, PSA 60.5, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)NC(C)(C)C)c4)CC3)cccc2n1
InChIKey: LSVBOYKPMJAFOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.61, ALogP 4.83, HBA 4, HBD 2, PSA 60.5, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIKey: SYOADIUGRJTHHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human recombinant 5-HT2C receptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.6, ALogP 5.55, HBA 4, HBD 2, PSA 60.5, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: RRZXIRBKKLTSOM-XPNPUAGNSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 873.09, ALogP 5.38, HBA 14, HBD 3, PSA 170.06, QED 0.21
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 7406 nM (pChEMBL 5.130000114440918)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): CN(C)CCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: LXGUQYLBTQNGHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 553.56, ALogP 5.26, HBA 7, HBD 1, PSA 60.42, QED 0.4
Compound (SMILES): CC(CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1)NC(=O)C1CC1
InChIKey: ZKLUUIYEAKAKIE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.48, ALogP 4.51, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OC3CCCC3)cc2)CO1
InChIKey: LKVHUUGGRUJFML-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.45, ALogP 3.04, HBA 5, HBD 1, PSA 66.02, QED 0.72
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OCc3ccccc3)cn2)CO1
InChIKey: SWCJEMIHSBXCCO-XUTJKUGGSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.45, ALogP 2.7, HBA 6, HBD 1, PSA 78.91, QED 0.67
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1
InChIKey: FTJMPQXZDSMHGV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1
InChIKey: AZMYOENOJLRPHJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)cn2)cc1
InChIKey: NGIUAGMCGCGBQN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: CHLNWUAMDPEDES-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2cnc(OC(C)C)nc2)cc1
InChIKey: LTBMBCDLCOTJSV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 343.43, ALogP 3.51, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): COC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: XZINCLNTAXQIEI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.44, ALogP 4.34, HBA 5, HBD 1, PSA 69.68, QED 0.76
Compound (SMILES): c1nc(N2CCCCC2)c2cc[nH]c2n1
InChIKey: CCLPCRBBSXRSNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.95, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCC1
InChIKey: UCOZXARHJOLLFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 230.31, ALogP 2.73, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OC(C)C)cc1S(N)(=O)=O
InChIKey: UZJCBXIOEQNDPF-MRXNPFEDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 422.55, ALogP 2.73, HBA 6, HBD 2, PSA 99.88, QED 0.54
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O
InChIKey: CPWQIBJELMVKCH-CQSZACIVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 462.49, ALogP 2.88, HBA 6, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-BIENJYKASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@@H]2Oc3ccccc3O[C@@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-LPMFXHHGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(Cl)cc2C1)C(F)(F)F
InChIKey: NKRSPRREAOOIMI-NSHDSACASA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 447.86, ALogP 4.23, HBA 4, HBD 0, PSA 63.68, QED 0.7
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)c2)n1
InChIKey: MIGUNWYRDMCMDZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 442.32, ALogP 3.77, HBA 4, HBD 2, PSA 104, QED 0.6
Compound (SMILES): C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIKey: BGJMKHPWCFXMOW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibition of Staphylococcus aureus MetRS I57N mutant
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 450.38, ALogP 5.19, HBA 4, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: WBUCFEOIQMRVHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 404.51, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5F)c4)CC3)cccc2n1
InChIKey: GNTZXLNPMXATFY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: XKHJTHWUWGJDOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 424.57, ALogP 3.28, HBA 5, HBD 1, PSA 65.54, QED 0.66