lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3n[nH]cc23)c2[nH]cnc2n1
InChIKey: HMCXLHKQRBBRRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.37, ALogP 3.34, HBA 6, HBD 3, PSA 108.06, QED 0.46
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3[nH]ccc23)c2[nH]cnc2n1
InChIKey: OBMONDJKDAOWHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 341.38, ALogP 3.95, HBA 5, HBD 3, PSA 95.17, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncccc2-c2nc(C)nc3nc[nH]c23)cn1
InChIKey: YXRVSHHKBCULEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.36, ALogP 2.87, HBA 7, HBD 2, PSA 101.5, QED 0.59
Compound (SMILES): c1cnc(Nc2cccc3n[nH]cc23)c(-c2ncnc3nc[nH]c23)c1
InChIKey: OSWNLJFEDVBKFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.34, ALogP 3.03, HBA 6, HBD 3, PSA 108.06, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)cn1
InChIKey: UFWMPADLCCNCKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 7277 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.33, ALogP 2.56, HBA 7, HBD 2, PSA 101.5, QED 0.6
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3n[nH]cc23)c2c[nH]nc2n1
InChIKey: XWEIMGLXKNLZSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.37, ALogP 3.34, HBA 6, HBD 3, PSA 108.06, QED 0.46
Compound (SMILES): Cc1cc(-c2cccnc2Oc2cccc3[nH]ccc23)nc(N)n1
InChIKey: MMIJETCSDONNGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.7, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): COc1ccc(N(C)c2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: OZMJSHHWBZKOGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2, HBA 8, HBD 1, PSA 102.94, QED 0.78
Compound (SMILES): Cc1cc(-c2cccnc2Nc2cccc(O)c2)nc(N)n1
InChIKey: BOTIAYBHKRBVMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): COc1ccc(Nc2ccccc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZHLGCXHMAAIMNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 2.58, HBA 7, HBD 2, PSA 98.84, QED 0.76
Compound (SMILES): COc1ccc(Nc2cnccc2-c2nc(C)nc(N)n2)cn1
InChIKey: TVSHFFVDNISOGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2cccnc2-c2nc(C)nc(N)n2)cn1
InChIKey: WYWUAOZMZICRIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncncc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZTODRPDFEHQEID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 1.37, HBA 9, HBD 2, PSA 124.62, QED 0.73
Compound (SMILES): COc1ccc(Nc2nccnc2-c2nc(C)nc(N)n2)cn1
InChIKey: QMMDEPVOHKKXOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 1.37, HBA 9, HBD 2, PSA 124.62, QED 0.73
Compound (SMILES): Cc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: HQPMEVMEMPHSDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.34, ALogP 2.97, HBA 7, HBD 2, PSA 88.75, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc(O)c2)n1
InChIKey: ITUBWSOGJQVWCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.32, ALogP 2.27, HBA 7, HBD 3, PSA 109.84, QED 0.68
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: YCLSLKKTHSFLGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 after 30 mins by fluorescence-based immunoassay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 318.34, ALogP 2.44, HBA 7, HBD 3, PSA 118.29, QED 0.53
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: SEYRFRYGJGGXBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 445.52, ALogP 2.29, HBA 8, HBD 1, PSA 92.41, QED 0.62
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: VQECILSOQQFMKP-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of potassium channel HCN4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.53, ALogP 1.39, HBA 9, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1
InChIKey: JYJKOWWSKTWAJA-RTWAWAEBSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.51, ALogP 2.24, HBA 8, HBD 1, PSA 92.41, QED 0.6
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)s1
InChIKey: WZGHQXPSFVVVAO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 436.58, ALogP 5.71, HBA 4, HBD 2, PSA 81.42, QED 0.4
Compound (SMILES): Cc1oc(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)cc1C(N)=O
InChIKey: BGVKGSQKNCQLDU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 420.51, ALogP 5.25, HBA 4, HBD 2, PSA 94.56, QED 0.44
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3ccccc3)c2)c1
InChIKey: KGNNWMKZDINMCN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.44, ALogP 2.76, HBA 6, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3ccc(F)cc3)c2)c1
InChIKey: NCBPCGWCZOPCPU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.43, ALogP 2.9, HBA 6, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3ccccc3F)c2)c1
InChIKey: CZUYWNALWKYAGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.43, ALogP 2.9, HBA 6, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3ccc(F)cc3F)c2)c1
InChIKey: HJDXXEYRDCOVRG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.42, ALogP 3.04, HBA 6, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3c(F)cc(F)cc3F)c2)c1
InChIKey: DAPFDYBFBKZHNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.41, ALogP 3.18, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ZHICKMPQTZIMJO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 327.38, ALogP 3, HBA 4, HBD 2, PSA 86.35, QED 0.9
Compound (SMILES): C#CCCCCCCCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1
InChIKey: BGHOISSVFPEVGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.5, ALogP 4.42, HBA 4, HBD 2, PSA 86.35, QED 0.41
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
InChIKey: ACYWZPXRNUHROM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 405.5, ALogP 4.47, HBA 4, HBD 2, PSA 86.35, QED 0.49
Compound (SMILES): CCCCNC(=O)Oc1cccc(-c2oc(C)cc2C(N)=O)c1
InChIKey: YFFFVZUHEZZMNC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.36, ALogP 3.24, HBA 4, HBD 2, PSA 94.56, QED 0.8
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)o1
InChIKey: FCEQLURFAJQTRC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 420.51, ALogP 5.25, HBA 4, HBD 2, PSA 94.56, QED 0.44
Compound (SMILES): CCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1
InChIKey: ZDPMSFHEMKJZPL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 301.35, ALogP 2.46, HBA 4, HBD 2, PSA 86.35, QED 0.8
Compound (SMILES): Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OVLSREDRLCJLHH-ZKDVCIDWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
Compound (SMILES): Clc1cccc(N2CCCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: WYMJRTXYUOPUMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.44, ALogP 5.97, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): O=c1[nH]c2ccc(OCCCCN3CCC(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: JEZQFKLGYQTDDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.37, ALogP 5.2, HBA 3, HBD 2, PSA 61.12, QED 0.5
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc4cn[nH]c4c3)CC2)c1Cl
InChIKey: WOXYKTMEOIXZAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 405.33, ALogP 4.46, HBA 4, HBD 1, PSA 44.39, QED 0.62
Compound (SMILES): O=C1NCCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: QXPBZNWEPREKHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.37, ALogP 3.87, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C1NCCc2ccc(OCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: IHIMEHQDIJSRNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 448.39, ALogP 4.26, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: HWTAZRRAKMJTGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 460.41, ALogP 5.21, HBA 4, HBD 1, PSA 48.57, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: IYQPUWHLQQNKOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.58, ALogP 4.34, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1
InChIKey: NXHZOGJHNYRAGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.5, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CCOc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1
InChIKey: PANOZSYKUFDHOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): CCOc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)cc1
InChIKey: QMMMRXVBSGZXCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCC(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: GHSXGIFSVHMKHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 447.41, ALogP 5.92, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: FZNVIOULNRQSFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C1CCc2ccc(OC[C@H]3CC[C@H](CN4CCN(c5cccc(Cl)c5Cl)CC4)CC3)cc2N1
InChIKey: CRARFJICFRVCGK-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 502.49, ALogP 5.89, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1CCc2ccc(OCC#CCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: FNZOOYYZKQCPEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 1004 nM (pChEMBL 6)
Descriptors: MW 444.36, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C1CCc2ccc(CO[C@@H]3C[C@H]3CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: JNYBPHZJIUVHES-PGRDOPGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 460.41, ALogP 4.61, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C1CCc2ccc(Oc3cccc(CN4CCN(c5cccc(Cl)c5Cl)CC4)c3)cc2N1
InChIKey: PULGLQOWTRCVQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 482.41, ALogP 5.99, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C1CCc2ccc(Oc3ccc(CN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)cc2N1
InChIKey: MCIWPVPYVLZFFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 482.41, ALogP 5.99, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C1NCCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: VBFRZHYHMOZIEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.39, ALogP 4.26, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4cn[nH]c4c3)CC2)c1Cl
InChIKey: IKOXHMZXTCWMQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.36, ALogP 4.85, HBA 4, HBD 1, PSA 44.39, QED 0.56
Compound (SMILES): O=c1[nH]c2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: LROJLXGQKUBROL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.36, ALogP 4.14, HBA 4, HBD 2, PSA 64.36, QED 0.55
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: JBKITGSPOFFGJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.41, ALogP 5.58, HBA 5, HBD 0, PSA 28.6, QED 0.45
Compound (SMILES): Clc1cccc(C2CCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: DXXXGJIMFKZHRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.42, ALogP 6.64, HBA 4, HBD 0, PSA 25.36, QED 0.39
Compound (SMILES): Clc1cccc(C2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: URYZTMIOHYGTNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.39, ALogP 6.25, HBA 4, HBD 0, PSA 25.36, QED 0.44
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: VBHBKXBUHHJVBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.38, ALogP 5.19, HBA 5, HBD 0, PSA 28.6, QED 0.51
Compound (SMILES): Clc1cccc(N2CCCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: QVTRXUDCQFWWGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.41, ALogP 5.58, HBA 5, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): NC(=O)c1cc2cc(Br)c(C(F)(F)F)nc2nc1N
InChIKey: CENBBVPSOFGGNG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.08, ALogP 2.09, HBA 4, HBD 2, PSA 94.89, QED 0.83
Compound (SMILES): Cc1cc(-c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)ccn1
InChIKey: AMPOIPUWOSOMBW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.4, ALogP 3.91, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=c1cc(-c2cn[nH]c2)nc(NCc2cccc3ccccc23)[nH]1
InChIKey: NXZMZFBQTZXXQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.35, ALogP 2.93, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): CCN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
InChIKey: YDEVUMKEGWCYPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.45, ALogP 2.79, HBA 5, HBD 1, PSA 61.46, QED 0.75
Compound (SMILES): O=c1nc(N2CCOCC2)cc(N(Cc2cccc3ccccc23)C2CC2)[nH]1
InChIKey: YYQZBRQEWUBPJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 376.46, ALogP 2.93, HBA 5, HBD 1, PSA 61.46, QED 0.74
Compound (SMILES): O=c1nc(N2CCOCC2)cc(N(CCO)Cc2cccc3ccccc23)[nH]1
InChIKey: VHHVRHAXPGTSLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.45, ALogP 1.76, HBA 6, HBD 2, PSA 81.69, QED 0.68
Compound (SMILES): O=c1nc(N2CCOCC2)cc(N(CCCO)Cc2cccc3ccccc23)[nH]1
InChIKey: AWIRBEHTBKVPOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 2, PSA 81.69, QED 0.64
Compound (SMILES): O=c1nc(N2CCOCC2)cc(N(CCCCO)Cc2cccc3ccccc23)[nH]1
InChIKey: MKRMWKWDMTZJOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.5, ALogP 2.54, HBA 6, HBD 2, PSA 81.69, QED 0.56
Compound (SMILES): O=c1nc(N2CCOCC2)cc(N(Cc2cccc3ccccc23)CC(O)C(F)(F)F)[nH]1
InChIKey: MXWJAQNSLIHCBU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.45, ALogP 2.69, HBA 6, HBD 2, PSA 81.69, QED 0.6
Compound (SMILES): CN(C)CCN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
InChIKey: GBKPLBZWTHNFQR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 407.52, ALogP 2.33, HBA 6, HBD 1, PSA 64.7, QED 0.65
Compound (SMILES): CN(C)CCCN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
InChIKey: PFMKGJLXDFSFEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.55, ALogP 2.72, HBA 6, HBD 1, PSA 64.7, QED 0.6
Compound (SMILES): C[C@H]1CN(c2cc(N(CCO)Cc3cccc4ccccc34)[nH]c(=O)n2)CCO1
InChIKey: KXFCSDGILURUCG-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 2, PSA 81.69, QED 0.67
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): CC1CN(c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)CCO1
InChIKey: LEGCWDRQKXHGEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 350.42, ALogP 2.76, HBA 5, HBD 2, PSA 70.25, QED 0.76
Compound (SMILES): COC1CN(c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)C1
InChIKey: BZCVRHOXFBPQTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 336.4, ALogP 2.37, HBA 5, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): CC(=O)OC[C@@]1(O)C[C@@]23CC[C@@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIKey: PTGGVIKFNQSFBY-WPOGFBIBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.48, ALogP 4.21, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@H](O)C[C@@](O)(CC(=O)O)C(=O)O)cc1C
InChIKey: BQXXDSCELHRCEA-GBXCKJPGSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ACLY
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.97, ALogP 4.28, HBA 5, HBD 4, PSA 119.99, QED 0.33
Compound (SMILES): O=C(O)C[C@](O)(C(=O)O)C(F)(F)C(=O)O
InChIKey: SQDDNXLKKRCUBM-YFKPBYRVSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Competitive inhibition of human liver ACLY using varying levels of citrate as substrate
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 228.1, ALogP -1, HBA 4, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)C[C@@](O)(C(=O)O)C(F)(F)C(=O)O
InChIKey: SQDDNXLKKRCUBM-RXMQYKEDSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Competitive inhibition of human liver ACLY using varying levels of citrate as substrate
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 228.1, ALogP -1, HBA 4, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ccc23)n1
InChIKey: LVUPFSONRUTLLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 after 30 mins by fluorescence-based immunoassay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: XZIRFISMMDAPDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc(O)c2)n1
InChIKey: OFOLNFFDYMUPIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 293.33, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: WHJXPQMHEGTMAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(O)cc2N1
InChIKey: FAIZAAHEHFKTID-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 240.26, ALogP 2.34, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): COc1cc2c(cc1-c1cccnc1)CCC(=O)N2
InChIKey: HFPLDSTVYTXMTH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 2867 nM (pChEMBL 5.539999961853027)
Descriptors: MW 254.29, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cc2c(cc1-c1cccnc1)CCC(=O)N2C
InChIKey: QBIRRYYRDPYJNP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CCOc1cc2c(cc1-c1cccnc1)CCC(=O)N2
InChIKey: NCGZXHMTBPRAIQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 3737 nM (pChEMBL 5.429999828338623)
Descriptors: MW 268.32, ALogP 3.03, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCOc1cc2c(cc1-c1cccnc1)CCC(=O)N2C
InChIKey: OKZQWDIOWQYOGL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 3.06, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(OC3CCCC3)cc2N1
InChIKey: QQTBJUXWGVYTSE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 308.38, ALogP 3.95, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)c(OC3CCCC3)cc21
InChIKey: MOIMUBVZESBJEH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 322.41, ALogP 3.98, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc2N1
InChIKey: VGFAZLJERHRJJT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 330.39, ALogP 4.21, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc21
InChIKey: MTQBOVPCWAKWKD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 344.41, ALogP 4.24, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(Br)c2N1
InChIKey: HYNLMTDSFSQFFT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.16, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3ccccc3)c2N1
InChIKey: PXEWMLIGFXADSJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 16170 nM (pChEMBL 4.789999961853027)
Descriptors: MW 300.36, ALogP 4.3, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3cccnc3)c2N1
InChIKey: BWQZQKUWOGOVEF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 4087 nM (pChEMBL 5.389999866485596)
Descriptors: MW 301.35, ALogP 3.7, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3ccsc3)c2N1
InChIKey: WESPGWCQIAJQHK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 4589 nM (pChEMBL 5.340000152587891)
Descriptors: MW 306.39, ALogP 4.36, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: DKULOVKANLVDEA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 546.2, ALogP 2.53, HBA 8, HBD 2, PSA 142.21, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LXPHPKVWHQLBBA-JHOSIGDNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 2515.8