lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1
InChIKey: HTHZDVJZKVXHKO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.45, ALogP 4.01, HBA 5, HBD 2, PSA 58.04, QED 0.67
Compound (SMILES): CCSc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1
InChIKey: BJXFNENCBXAMCX-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.48, ALogP 4.4, HBA 5, HBD 2, PSA 58.04, QED 0.62
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)c1ccccc1
InChIKey: OKGIYIRZKQSJLA-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.42, ALogP 4.9, HBA 5, HBD 2, PSA 58.04, QED 0.59
Compound (SMILES): CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIKey: XGOPQHNOBPMOHT-QQFMLMFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 742.93, ALogP 7.29, HBA 7, HBD 3, PSA 139.55, QED 0.12
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: GDSKPIAEYNJODX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B Cdelta21 RNA dependent RNA polymerase 316N mutant using biotinylated polyC:oligoG/[alpha-P33]-GTP as template/substrate preincubated for 15 mins followed by template/substrate addition by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 554.38
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(F)(F)F)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: MSRFVAYVUUHQCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 603.53, ALogP 5.14, HBA 8, HBD 2, PSA 129.2, QED 0.26
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4cccc(C(F)(F)F)c4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: FCHSEIZGAPJLKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 603.53, ALogP 5.14, HBA 8, HBD 2, PSA 129.2, QED 0.26
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccc(C(F)(F)F)cc4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: KJVHQZBJZUVKEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 603.53, ALogP 5.14, HBA 8, HBD 2, PSA 129.2, QED 0.26
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: HSNVRQXJCBRZAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 549.56, ALogP 4.43, HBA 8, HBD 2, PSA 129.2, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(C)C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: QQCJQRGQHJYFGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 577.61, ALogP 5.24, HBA 8, HBD 2, PSA 129.2, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CJLFOZCDDFNSOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 534.54, ALogP 4.72, HBA 7, HBD 2, PSA 116.31, QED 0.33
Compound (SMILES): Nc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CLOKBSMLMXZYDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.52, ALogP 3.69, HBA 8, HBD 3, PSA 145.99, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1N(C)S(=O)(=O)c1ccc(F)cc1F
InChIKey: JTSQQFLDSUTAMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 549.56, ALogP 4.14, HBA 8, HBD 1, PSA 120.41, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(C)(=O)=O
InChIKey: CVFBATDOQSKZOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.48, ALogP 2.41, HBA 8, HBD 2, PSA 129.2, QED 0.49
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)C(C)C
InChIKey: XMKQZYFAHHTULJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.54, ALogP 3.19, HBA 8, HBD 2, PSA 129.2, QED 0.45
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: ZICHAKICXRVUIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 499.55, ALogP 3.84, HBA 8, HBD 2, PSA 129.2, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccccc1C
InChIKey: FEXTUSFUMVYBFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.58, ALogP 4.15, HBA 8, HBD 2, PSA 129.2, QED 0.35
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1cccc(C)c1
InChIKey: JLAZWUFUZDVBSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.58, ALogP 4.15, HBA 8, HBD 2, PSA 129.2, QED 0.35
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: KPSCRRYRKLTTAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.58, ALogP 4.15, HBA 8, HBD 2, PSA 129.2, QED 0.35
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: DSQJVZCCWLGHTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.56, ALogP 3.71, HBA 9, HBD 2, PSA 152.99, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1cccnc1
InChIKey: LEPAEWXGTXYMEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 500.54, ALogP 3.23, HBA 9, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: PUIIYUKWWSWMRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 535.53, ALogP 4.12, HBA 8, HBD 2, PSA 129.2, QED 0.33
Compound (SMILES): CCn1c(N)nc2ccc(-c3cnc(OC)c(S(=O)(=O)Nc4ccc(F)cc4F)c3)cc2c1=O
InChIKey: FKUAUADTVPZXDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.49, ALogP 3.15, HBA 8, HBD 2, PSA 129.2, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(C4CCOCC4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: BTUKQVYIQOODQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 543.55, ALogP 3.48, HBA 9, HBD 2, PSA 138.43, QED 0.38
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BITYGNDFPWCLCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 513.53, ALogP 3.62, HBA 8, HBD 1, PSA 106.54, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3nc(N)c(-c4ccc(N5CCOCC5)cc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FFFQPROXASWICG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 603.65, ALogP 5.47, HBA 8, HBD 2, PSA 119.67, QED 0.25
Compound (SMILES): COc1ncc(-c2ccc3nc(N)c(-c4ccccc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ISKUKBKBISOCEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 518.55, ALogP 5.63, HBA 6, HBD 2, PSA 107.2, QED 0.3
Compound (SMILES): COc1ncc(-c2cnc3nc(N)c(-c4ccccc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: SBYFOHJJQOLDEW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.53, ALogP 5.03, HBA 7, HBD 2, PSA 120.09, QED 0.32
Compound (SMILES): COc1ncc(-c2cc3cc(-c4ccccc4)c(N)nc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ABEDHXMOGHHQTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 519.53, ALogP 5.03, HBA 7, HBD 2, PSA 120.09, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3nc(N)c(-c4ccccc4)cc3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FAUVEWWEOKRGLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 519.53, ALogP 5.03, HBA 7, HBD 2, PSA 120.09, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3nc(N)c(-c4ccccc4)nc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JBMPVRPUGHDUOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.53, ALogP 5.03, HBA 7, HBD 2, PSA 120.09, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XHJVXWBRJUGTON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.53, ALogP 4.12, HBA 8, HBD 2, PSA 129.2, QED 0.33
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]23CCO3)c(=O)[nH]1
InChIKey: OZJJRKVOISYTCX-GSWPYSDESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b recombinant NS5B RNA dependent RNA polymerase S282T mutant using IRES RNA as substrate after 30 mins by radioactive assay in presence of [alpha32p]UTP
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 549.22, ALogP -1.54, HBA 14, HBD 7, PSA 288.1, QED 0.18
Compound (SMILES): COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)F
InChIKey: DBWLESFQCKPAMK-GSWPYSDESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b recombinant NS5B RNA dependent RNA polymerase S282T mutant using IRES RNA as substrate after 30 mins by radioactive assay in presence of [alpha32p]UTP
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 553.23, ALogP -0.25, HBA 14, HBD 6, PSA 268.13, QED 0.22
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]23CCO3)c(=O)[nH]1
InChIKey: UTAJPKQGORLGGP-AAQQEJRNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: HCV Replicon Assay: The HCV NS5B reaction was performed in a 20 μL mixture containing varying concentrations of the test compound, 1 μM of all four natural ribonucleotides, [α-32P]UTP, 20 ng/μL of genotype 1b (−) IRES RNA template, 1 unit/μL of SUPERase·In (Ambion, Austin, Tex.), 40 ng/μL of wild type or S282T NS5B Genotype 1b, 1 mM MgCl2, 0.75 mM MnCl2, and 2 mM DTT in 50 mM Hepes buffer (pH 7.5). The reaction was quenched by adding 80 μL of stop solution (12.5 mM EDTA, 2.25 M NaCl, and 225 mM sodium citrate) after incubating at 27° C. for 30 minutes. The radioactive RNA products were separated from unreacted substrates by passing the quenched reaction mixture through a Hybond N+ membrane (GE Healthcare, Piscataway, N.J.) using a dot-blot apparatus. The RNA products were retained on the membrane and the free nucleotides were washed out. The membrane was washed 4 times with a solution containing 0.6 M NaCl and 60 mM sodium citrate. After rinsing the membrane with water followed by ethanol, the membrane was exposed to a phosphorscreen and the products were visualized and quantified using a phosphorimager.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.24, ALogP -2.05, HBA 7, HBD 3, PSA 113.78, QED 0.57
Compound (SMILES): Cc1ccccc1-n1cc(CN2CC=C(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: AKVBVQIQETWNOS-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.52, ALogP 6.23, HBA 2, HBD 0, PSA 8.17, QED 0.41
Compound (SMILES): CN(C)CCc1cn(-c2ccccc2)c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: FYWALZTZSURTBB-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 264.37, ALogP 3.73, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccccc1-n1cc(CCN(C)C)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: YEZFZZMGAJWAHM-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 278.4, ALogP 4.04, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1cccc(-n2cc(CCN(C)C)c3ccccc32)c1C.O=C(O)/C=C/C(=O)O
InChIKey: RGGSPPDOOYFUSP-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 292.43, ALogP 4.35, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(C)CCc1cn(-c2cccc3ccccc23)c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: ZPJGLEBCDBCRSO-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 314.43, ALogP 4.89, HBA 2, HBD 0, PSA 8.17, QED 0.52
Compound (SMILES): CCc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: AOKINOMXKGTXTL-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.55, ALogP 5.52, HBA 3, HBD 0, PSA 11.41, QED 0.44
Compound (SMILES): c1ccc(-c2ccc(-n3cc(CN4CCN(c5ccccc5)CC4)c4ccccc43)cc2)cc1
InChIKey: CEXKWKCAIAWPQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.59, ALogP 6.62, HBA 3, HBD 0, PSA 11.41, QED 0.3
Compound (SMILES): CC(C)c1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: MGYXMDTZUQYBOE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.58, ALogP 6.08, HBA 3, HBD 0, PSA 11.41, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3C(C)C)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: ICHNENAZRLLQBJ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.6, ALogP 6.08, HBA 4, HBD 0, PSA 20.64, QED 0.36
Compound (SMILES): Cc1cccc(-n2cc(CN3CCN(c4ccccc4)CC3)c3ccccc32)c1C.O=C(O)/C=C/C(=O)O
InChIKey: DRFUQFVCYNJAPB-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.55, ALogP 5.57, HBA 3, HBD 0, PSA 11.41, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3cccc(C)c3C)c3ccccc23)CC1
InChIKey: YZLLXALPWFZYGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 425.58, ALogP 5.58, HBA 4, HBD 0, PSA 20.64, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3cn(-c4cccc5ccccc45)c4ccccc34)CC2)cc1
InChIKey: LBWFMOCZVIQLBI-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 417.56, ALogP 6.11, HBA 3, HBD 0, PSA 11.41, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3cccc4ccccc34)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: QEEWCWHXNMMVPC-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 447.58, ALogP 6.11, HBA 4, HBD 0, PSA 20.64, QED 0.32
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccccc1N1CCN(Cc2cn(-c3cccc4ccccc34)c3ccccc23)CC1
InChIKey: XHVWFILAXKFHCY-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.56, ALogP 5.81, HBA 4, HBD 1, PSA 31.64, QED 0.39
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3cn(-c4ccc5ccccc5c4)c4ccccc34)CC2)cc1
InChIKey: MTNLYYGBRSJONK-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.56, ALogP 6.11, HBA 3, HBD 0, PSA 11.41, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: BJIJQYZKSLXYDW-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.49, ALogP 5.97, HBA 3, HBD 0, PSA 11.41, QED 0.39
Compound (SMILES): COc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: YEEDSVHMRKFNKS-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 397.52, ALogP 4.96, HBA 4, HBD 0, PSA 20.64, QED 0.47
Compound (SMILES): N#Cc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: YRFHBSIDGMVPJT-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 392.51, ALogP 4.82, HBA 4, HBD 0, PSA 35.2, QED 0.5
Compound (SMILES): c1ccc(N2CCN(Cc3cn(-c4ccccn4)c4ccccc34)CC2)cc1
InChIKey: HSLSFIHZBAEOEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.48, ALogP 4.35, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccn3)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: JUVYWXWWCWQDOH-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.51, ALogP 4.36, HBA 5, HBD 0, PSA 33.53, QED 0.5
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3cn(-c4cccnc4)c4ccccc34)CC2)cc1
InChIKey: OGWACKZMBFVPRE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.48, ALogP 4.35, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cn(-c3ccccc3)c3ccccc23)C1.O=C(O)/C=C/C(=O)O
InChIKey: SHZSXRFZMCRTEW-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 364.49, ALogP 5.92, HBA 2, HBD 0, PSA 8.17, QED 0.44
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3cn(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: ZPRJOVUYVRQUGD-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 367.5, ALogP 4.95, HBA 3, HBD 0, PSA 11.41, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: IWKAVBIRJZDXFK-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 397.52, ALogP 4.96, HBA 4, HBD 0, PSA 20.64, QED 0.47
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c3ccccc23)CC1
InChIKey: SFZHPHCZZLGJBK-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.5, ALogP 4.66, HBA 4, HBD 1, PSA 31.64, QED 0.56
Compound (SMILES): Cc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: RIXLSUHIQQTPKT-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 381.52, ALogP 5.26, HBA 3, HBD 0, PSA 11.41, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3C)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: NXNFEHLJVCONQK-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 411.55, ALogP 5.27, HBA 4, HBD 0, PSA 20.64, QED 0.45
Compound (SMILES): Cc1ccccc1-n1cc(CN2CCN(C)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: XOVLZVJPMGILSB-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 3907 nM (pChEMBL 5.409999847412109)
Descriptors: MW 319.45, ALogP 3.69, HBA 3, HBD 0, PSA 11.41, QED 0.73
Compound (SMILES): Cc1cccc(-n2cc(CN3CCN(c4ccccc4)CC3)c3ccccc32)c1.O=C(O)/C=C/C(=O)O
InChIKey: LAORCBGSBDZHGJ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.52, ALogP 5.26, HBA 3, HBD 0, PSA 11.41, QED 0.48
Compound (SMILES): Cc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1.O=C(O)/C=C/C(=O)O
InChIKey: ZRGAWKBCHIAFSO-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from cloned human 5HT7B receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.52, ALogP 5.26, HBA 3, HBD 0, PSA 11.41, QED 0.48
Compound (SMILES): CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(F)c(F)c1
InChIKey: YQWOTDOWXFCGDO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.42, ALogP 6.62, HBA 3, HBD 0, PSA 29.02, QED 0.32
Compound (SMILES): CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC)c(OC)c1
InChIKey: AKZDCXDJASVSLK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.49, ALogP 6.36, HBA 5, HBD 0, PSA 47.48, QED 0.32
Compound (SMILES): CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIKey: KWDUUNVRKYRYFH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 497.52, ALogP 6.37, HBA 6, HBD 0, PSA 56.71, QED 0.28
Compound (SMILES): CCOC(=O)Cc1ccc(N(CC)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1
InChIKey: WWOMIMPYEWXPPS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 493.53, ALogP 6.45, HBA 5, HBD 0, PSA 55.32, QED 0.26
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(N(CC)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)OCC
InChIKey: ZUFZPDXNEHVERV-MHZLTWQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 636.67, ALogP 6.35, HBA 8, HBD 1, PSA 110.72, QED 0.17
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(C)cc1
InChIKey: KAZMSSGLBPOWAP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Competitive inhibition of human thymidylate synthase by spectrophotometry
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 431.46, ALogP 6.26, HBA 3, HBD 0, PSA 29.02, QED 0.35
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccccc1Cl
InChIKey: MWTRDHZBOKVEIF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.88, ALogP 6.61, HBA 3, HBD 0, PSA 29.02, QED 0.32
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(Cl)cc1
InChIKey: QSOTZBYYNUJUCJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.88, ALogP 6.61, HBA 3, HBD 0, PSA 29.02, QED 0.32
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(F)cc1
InChIKey: BPMOKQUHTNKXGX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Competitive inhibition of human thymidylate synthase by spectrophotometry
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 435.42, ALogP 6.09, HBA 3, HBD 0, PSA 29.02, QED 0.28
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC)cc1
InChIKey: YLGBAOKSBBISOC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.46, ALogP 5.96, HBA 4, HBD 0, PSA 38.25, QED 0.34
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIKey: TUTFVRKGYHJIRO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.43, ALogP 6.85, HBA 4, HBD 0, PSA 38.25, QED 0.21
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(F)c(F)c1
InChIKey: PTQXBFWOZPBDTQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Competitive inhibition of human thymidylate synthase by spectrophotometry
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.41, ALogP 6.23, HBA 3, HBD 0, PSA 29.02, QED 0.26
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC)c(OC)c1
InChIKey: UZFJBZLGOIPDNH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.49, ALogP 5.97, HBA 5, HBD 0, PSA 47.48, QED 0.31
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIKey: VPYAHWFMTPEBGT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Competitive inhibition of human thymidylate synthase by spectrophotometry
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 507.51, ALogP 5.98, HBA 6, HBD 0, PSA 56.71, QED 0.27
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(CC(=O)OCC)cc1
InChIKey: NILLQIWJMUENQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.52, ALogP 6.06, HBA 5, HBD 0, PSA 55.32, QED 0.22
Compound (SMILES): CN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(Cl)cc1
InChIKey: GECQHGGTUVQYRY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.86, ALogP 6.61, HBA 3, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): CN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(F)cc1
InChIKey: JYPUGGQUHGBLRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.4, ALogP 6.09, HBA 3, HBD 0, PSA 29.02, QED 0.38
Compound (SMILES): COc1ccc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1
InChIKey: DZQHHIAGJGBRPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.44, ALogP 5.96, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIKey: AKCVDRCCHVIKMY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.41, ALogP 6.85, HBA 4, HBD 0, PSA 38.25, QED 0.29
Compound (SMILES): CN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(F)c(F)c1
InChIKey: IQEFAGUYKSJFSD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Competitive inhibition of human thymidylate synthase by spectrophotometry
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.39, ALogP 6.23, HBA 3, HBD 0, PSA 29.02, QED 0.36
Compound (SMILES): COc1ccc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1OC
InChIKey: SOYHNMAPJQRKIK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.46, ALogP 5.97, HBA 5, HBD 0, PSA 47.48, QED 0.36
Compound (SMILES): COc1cc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc(OC)c1OC
InChIKey: LRQFWOIHVZHMCD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.49, ALogP 5.98, HBA 6, HBD 0, PSA 56.71, QED 0.32
Compound (SMILES): Cc1ccc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1
InChIKey: ZLYFPJLNASJGOJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.44, ALogP 6.26, HBA 3, HBD 0, PSA 29.02, QED 0.4
Compound (SMILES): CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(C)cc1
InChIKey: ZWRFDNKIXPGMCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.47, ALogP 6.65, HBA 3, HBD 0, PSA 29.02, QED 0.36
Compound (SMILES): CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZYHKHXACXBBCLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.88, ALogP 7, HBA 3, HBD 0, PSA 29.02, QED 0.33
Compound (SMILES): CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(F)cc1
InChIKey: VZLKBXLLPVPJMG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.43, ALogP 6.48, HBA 3, HBD 0, PSA 29.02, QED 0.34
Compound (SMILES): CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC)cc1
InChIKey: UXBPYAOGIJAAMM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.47, ALogP 6.35, HBA 4, HBD 0, PSA 38.25, QED 0.35
Compound (SMILES): CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIKey: GKEYEPKWFZTKFQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.44, ALogP 7.24, HBA 4, HBD 0, PSA 38.25, QED 0.27
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)OCC
InChIKey: MNXNDAYIHGVFQE-SANMLTNESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 622.64, ALogP 5.96, HBA 8, HBD 1, PSA 110.72, QED 0.19
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1
InChIKey: WXXOCGISBCTWPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for 30 mins by FRET based HTRF assay
Measurement: EC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: SBONEZDXYPUBMG-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed as stimulation of electrically-induced response
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 498.67, ALogP 3.14, HBA 5, HBD 0, PSA 68.2, QED 0.18
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: IEQWLCPCYRLINB-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed as stimulation of electrically-induced response
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 512.7, ALogP 3.53, HBA 5, HBD 0, PSA 68.2, QED 0.17
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: OHRQLLDJJMTURM-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed as stimulation of electrically-induced response
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526.72, ALogP 3.92, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+]1(C)CCC(N2C(=O)c3ccccc3C2=O)CC1.[Br-].[Br-]
InChIKey: VSVJLOGYLZVLIF-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium assessed as stimulation of electrically-induced response
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 510.68, ALogP 3.28, HBA 5, HBD 0, PSA 68.2, QED 0.21
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: YQULAJNZLPNTOC-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium assessed as stimulation of electrically-induced response
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 548.73, ALogP 4.29, HBA 5, HBD 0, PSA 68.2, QED 0.16
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: SUCBAFTXAJADPO-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed as stimulation of electrically-induced response
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.76, ALogP 4.68, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: JUXPEUQOIOVJGS-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium assessed as stimulation of electrically-induced response
Measurement: EC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 576.78, ALogP 5.07, HBA 5, HBD 0, PSA 68.2, QED 0.13