lovingscience/chembl-v37-raw-activities huggingface dataset:
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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: [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 > 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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
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): C(#CC1CCCC1)c1n[nH]c2ccccc12
InChIKey: RAGNROXQUZBSQB-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 > 50000 nM (pChEMBL 4.301000118255615)
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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular 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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular 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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
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 mTORC1 expressed in HEK293 cells assessed as PRAS40 Ser183 phosphorylation level by LanthaScreen cellular 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): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: PNJACWDXMQQQSO-OJQBRUKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1883.17
Compound (SMILES): O=C(CCCCCC1OCCCCCOc2ccccc2NC1=O)NO
InChIKey: LOHSCPHJUJZDDV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetric assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetric assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetric assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetric assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetric assay
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetric assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetric assay
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetric assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)CNC(=O)c3ccccc3)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)CCCCNC(=O)C[C@@H](C(N)=O)NC1=O
InChIKey: CRHPLLLIPVOCGM-ZNMAXEQTSA-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 Alphascreen Surefire assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1744.04
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: QSILOQLGHIPERX-MPXQKGQPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 2121.4
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O
InChIKey: VJNROHIAWTXNHM-FTNDTLFTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1837.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)CCCCNC(=O)C[C@@H](C(N)=O)NC1=O
InChIKey: ONJWGNLSOYAYSU-QPOCQCQGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1730.06
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N2)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MOGLXRZTMMGMRC-NJVGWAEZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 2003.26
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CC(=O)NCCCC[C@@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N2
InChIKey: HNJLVIQPRHMPRH-RXVKJWOASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1601.88
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GCXFOJZVOVEXPQ-WHDMMIDTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1464.7
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)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: QQZHETUKPAFXHP-OCDXXAFXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose by Alphascreen Surefire assay
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 2078.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: YSGQUCXQTMAAAF-LGCGZHPXSA-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 Alphascreen Surefire assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1879.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: XNXAEYWEANKOPS-QJBMDLFOSA-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 Alphascreen Surefire assay
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 1897.15
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RGGITIKUOTYXBW-QYLHQMDWSA-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 Alphascreen Surefire assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1395.59
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)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: YBZMIPPEFOMINA-JDVROWHXSA-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 Alphascreen Surefire assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 2074.34
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 Alphascreen Surefire assay
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 2092.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: UVIVJEXHFWYSTP-HDHZZWRFSA-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 Alphascreen Surefire assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1363.64
Compound (SMILES): CC(=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: IUZLWPFADRWPOI-AWSRYXRKSA-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 Alphascreen Surefire assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1535.78
Compound (SMILES): C[C@@H](O)[C@H](N)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: ZYOLTDQSOGEAMQ-MFCKWLOZSA-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 Alphascreen Surefire assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1651.9
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: SUPBGWCBZUZDOP-KAYWLYCHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 570.59, ALogP 4.66, HBA 11, HBD 0, PSA 109.37, QED 0.3
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2ccccc21
InChIKey: LTXZRNFVGIISCL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 by spectrophotometry
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 429.27, ALogP 2.64, HBA 4, HBD 1, PSA 77.92, QED 0.81
Compound (SMILES): O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc21
InChIKey: AFUSPKQAGMILDE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 by spectrophotometry
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 377.38, ALogP 1.65, HBA 6, HBD 1, PSA 121.06, QED 0.62
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc21
InChIKey: SJCKFMSPBMBZSQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.38, ALogP 2.76, HBA 4, HBD 1, PSA 77.92, QED 0.85
Compound (SMILES): O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21
InChIKey: WENJLAOCWKTZHC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.35, ALogP 2.16, HBA 4, HBD 1, PSA 77.92, QED 0.82
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(F)ccc21
InChIKey: KAUOMZGEVKTLBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.26, ALogP 2.78, HBA 4, HBD 1, PSA 77.92, QED 0.78
Compound (SMILES): O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cc(F)ccc21
InChIKey: IDVMGBRWCQUQBM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 395.37, ALogP 1.79, HBA 6, HBD 1, PSA 121.06, QED 0.6
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cc(F)ccc21
InChIKey: MYMQTWBDRQCMIH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 418.37, ALogP 2.9, HBA 4, HBD 1, PSA 77.92, QED 0.77
Compound (SMILES): O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(F)ccc21
InChIKey: KVLACVITSFCYHI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 404.34, ALogP 2.3, HBA 4, HBD 1, PSA 77.92, QED 0.63
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(Cl)ccc21
InChIKey: YZARSFOYXVRGHE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 463.71, ALogP 3.29, HBA 4, HBD 1, PSA 77.92, QED 0.75
Compound (SMILES): O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cc(Cl)ccc21
InChIKey: LBRWXUGQCDHVBP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 411.82, ALogP 2.3, HBA 6, HBD 1, PSA 121.06, QED 0.59
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cc(Cl)ccc21
InChIKey: QBLUWJLDDZWKDZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.82, ALogP 3.41, HBA 4, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(Cl)ccc21
InChIKey: LDRQKQNMRZWRIJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.8, ALogP 2.81, HBA 4, HBD 1, PSA 77.92, QED 0.77
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(Br)ccc21
InChIKey: SXZFXOSPNFWXPG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 508.16, ALogP 3.4, HBA 4, HBD 1, PSA 77.92, QED 0.69
Compound (SMILES): O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cc(Br)ccc21
InChIKey: ONDXPLMFMFJMHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 456.27, ALogP 2.41, HBA 6, HBD 1, PSA 121.06, QED 0.54
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cc(Br)ccc21
InChIKey: FHUUWSUEESPYIF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.27, ALogP 3.52, HBA 4, HBD 1, PSA 77.92, QED 0.73
Compound (SMILES): O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(Br)ccc21
InChIKey: VRDLJMHJEOPTII-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.25, ALogP 2.92, HBA 4, HBD 1, PSA 77.92, QED 0.7
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(Br)cc2F)c2ccccc2S1(=O)=O
InChIKey: QQHFMOUFLWFOCC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 429.27, ALogP 2.64, HBA 4, HBD 1, PSA 77.92, QED 0.81
Compound (SMILES): O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)c2ccccc2S1(=O)=O
InChIKey: KPBFOLSSHBRTBJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 377.38, ALogP 1.65, HBA 6, HBD 1, PSA 121.06, QED 0.62
Compound (SMILES): O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)c2ccccc2S1(=O)=O
InChIKey: LLGOAWWILAGUQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.35, ALogP 2.16, HBA 4, HBD 1, PSA 77.92, QED 0.82
Compound (SMILES): N#Cc1c(N)sc2c1CCCCC2
InChIKey: GBQACFCEZPKMTA-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 192.29, ALogP 2.47, HBA 3, HBD 1, PSA 49.81, QED 0.64
Compound (SMILES): N#Cc1c(N)sc2c1CCCC2
InChIKey: ADHVMGAFAKSNOM-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 178.26, ALogP 2.08, HBA 3, HBD 1, PSA 49.81, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: WEQBJUFKTHOGLQ-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 248.35, ALogP 3.09, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: XWRFDMNSFBHFBV-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 647.82, ALogP 5, HBA 5, HBD 0, PSA 84.48, QED 0.38
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)N1CCCCC1
InChIKey: VQMYRLKREOVONL-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 542.72, ALogP 5.03, HBA 4, HBD 0, PSA 64.17, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(CO)CC2)CN3c2ccccc2)cc1
InChIKey: HKEVZDBLHBQADG-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 546.71, ALogP 3.5, HBA 5, HBD 1, PSA 84.4, QED 0.62
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)N1CCC(CO)CC1
InChIKey: KBFAQBCAYHIAKV-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 572.75, ALogP 4.25, HBA 5, HBD 1, PSA 84.4, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(CCO)CC2)CN3c2ccccc2)cc1
InChIKey: DKZGWIZRRMCVOY-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 560.74, ALogP 3.89, HBA 5, HBD 1, PSA 84.4, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCCCC2CCO)CN3c2ccccc2)cc1
InChIKey: VDVTVMBTQOMIOH-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 560.74, ALogP 4.03, HBA 5, HBD 1, PSA 84.4, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCCC(CO)C2)CN3c2ccccc2)cc1
InChIKey: KAWCBEFXXXJQMI-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 546.71, ALogP 3.5, HBA 5, HBD 1, PSA 84.4, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCCC(O)C2)CN3c2ccccc2)cc1
InChIKey: SBUXDYNYTXVILE-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 532.69, ALogP 3.25, HBA 5, HBD 1, PSA 84.4, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(O)CC2)CN3c2ccccc2)cc1
InChIKey: PWTYWBWNILLXKJ-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 532.69, ALogP 3.25, HBA 5, HBD 1, PSA 84.4, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)NCC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)CC1
InChIKey: JPMDXZNTFSIUBB-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 645.85, ALogP 5.03, HBA 6, HBD 1, PSA 102.5, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NCC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)CC1
InChIKey: JNZSQJPMFBMVDP-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 671.88, ALogP 5.78, HBA 6, HBD 1, PSA 102.5, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCC1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)C1
InChIKey: KDHDRWRHKADQKB-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 645.85, ALogP 5.03, HBA 6, HBD 1, PSA 102.5, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NCC1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)C1
InChIKey: ATVBIUUWKNUTRX-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 671.88, ALogP 5.78, HBA 6, HBD 1, PSA 102.5, QED 0.4
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)CC1
InChIKey: LSNSLZPUVBSBPP-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 588.75, ALogP 4.07, HBA 6, HBD 0, PSA 90.47, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)CC1
InChIKey: VKCBCQFVIUAIQU-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 614.79, ALogP 4.82, HBA 6, HBD 0, PSA 90.47, QED 0.42
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)C1
InChIKey: UOSZUYQZZPFRAK-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 588.75, ALogP 4.07, HBA 6, HBD 0, PSA 90.47, QED 0.47
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)C1
InChIKey: GANJLGKIOLJNLS-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 614.79, ALogP 4.82, HBA 6, HBD 0, PSA 90.47, QED 0.42
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)C1
InChIKey: LTYDHRYFRLILRV-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 615.82, ALogP 4.37, HBA 5, HBD 0, PSA 84.48, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)C1
InChIKey: CTRHMYXPMQOMCF-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 641.86, ALogP 5.12, HBA 5, HBD 0, PSA 84.48, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCCC(C(N)=O)C2)CN3c2ccccc2)cc1
InChIKey: MTJPASGYAZNZTN-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 559.71, ALogP 2.99, HBA 5, HBD 1, PSA 107.26, QED 0.61
Compound (SMILES): NC(=O)C1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)C1
InChIKey: UCYXRVXHBBQGPK-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 585.75, ALogP 3.74, HBA 5, HBD 1, PSA 107.26, QED 0.56
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-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): O=C(O)CCCN1CCC(COC(=O)c2c[nH]c3ccccc23)CC1
InChIKey: KLCKNYYQLUGKAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonistic activity at human 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 344.41, ALogP 2.9, HBA 4, HBD 2, PSA 82.63, QED 0.75
Compound (SMILES): CCOC(=O)CCCN1CCC(CNC(=O)c2c[nH]c3ccccc23)CC1
InChIKey: QRWAUTZUKGDJQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonistic activity at human 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 371.48, ALogP 2.95, HBA 4, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): O=C(O)CCCN1CCC(CNC(=O)c2c[nH]c3ccccc23)CC1
InChIKey: AUZFOPFELUKHHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonistic activity at human 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 343.43, ALogP 2.47, HBA 3, HBD 3, PSA 85.43, QED 0.72
Compound (SMILES): CCOC(=O)CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: JIPTYBIBVZGGAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.1023 nM (pChEMBL 9.989999771118164)
Descriptors: MW 427.55, ALogP 3.21, HBA 6, HBD 1, PSA 72.8, QED 0.66
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): COC(=O)CCCCCCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: SUFGGMJIRAJBTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 497.68, ALogP 5.16, HBA 6, HBD 1, PSA 72.8, QED 0.31
Compound (SMILES): COC(=O)CCCCCCCCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: LSBAOGBIAIEROK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 525.73, ALogP 5.94, HBA 6, HBD 1, PSA 72.8, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)CN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: FKPXNPDXTUQVRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 427.55, ALogP 3.21, HBA 6, HBD 1, PSA 72.8, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: QFCWGKYRLYQECX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 455.6, ALogP 3.99, HBA 6, HBD 1, PSA 72.8, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: OMZNSYYTKUECFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.0537 nM (pChEMBL 10.270000457763672)
Descriptors: MW 483.65, ALogP 4.77, HBA 6, HBD 1, PSA 72.8, QED 0.41