lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIKey: BMWMKGNVAMXXCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in DBA1 mouse whole blood assessed as reduction in BTK phosphorylation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.53, ALogP 3.25, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIKey: BMWMKGNVAMXXCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: In vivo inhibition of BTK in TI-2 antigen/ NP-Ficoll-induced DBA1 mouse immunized model assessed as reduction in BTK phosphorylation administered orally twice daily for 10 days measured post last dose
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.53, ALogP 3.25, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: LQLBWZJHRARWDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by ATP competitive based analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 537.66, ALogP 4.86, HBA 7, HBD 2, PSA 110.44, QED 0.34
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 757.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4COC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: CDISOBGWDHAHGF-AEFFLSMTSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 537.5, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.4
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: LQLBWZJHRARWDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) by ATP competitive based analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 537.66, ALogP 4.86, HBA 7, HBD 2, PSA 110.44, QED 0.34
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: IC50 = 1946 nM (pChEMBL 5.710000038146973)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: LQLBWZJHRARWDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by ATP competitive based analysis
Measurement: IC50 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 537.66, ALogP 4.86, HBA 7, HBD 2, PSA 110.44, QED 0.34
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 290.75 nM (pChEMBL 6.539999961853027)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of human PI3K2alpha incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: LQLBWZJHRARWDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) by ATP competitive based analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 537.66, ALogP 4.86, HBA 7, HBD 2, PSA 110.44, QED 0.34
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3K2beta (unknown origin) incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: GPCRScan assay: inhibition of H2
Measurement: Ki = 148.82 nM (pChEMBL 6.829999923706055)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: GPCRScan assay: inhibition of H2
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human PIK3C3 incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 92.76 nM (pChEMBL 7.03000020980835)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human PI4kbeta incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human MCF7 cells assessed as increase in acetylated alpha-tubulin at Lys40 residue incubated for 3 hrs by ELISA
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: GPCRScan assay: inhibition of H4
Measurement: Ki = 711.87 nM (pChEMBL 6.150000095367432)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: GPCRScan assay: inhibition of H4
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of IPA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 3112.25 nM (pChEMBL 5.510000228881836)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human wild type partial length PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human wild type partial length PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1463.21 nM (pChEMBL 5.829999923706055)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human wild type partial length PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIKey: JBFFDSGEOZGWCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3K2beta (unknown origin)
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 454.53, ALogP 2.28, HBA 9, HBD 3, PSA 125.63, QED 0.24
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 2037.31 nM (pChEMBL 5.690000057220459)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Enzymatic OGA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 99.57 nM (pChEMBL 7)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: GPCRScan assay: inhibition of H4
Measurement: Ki = 703.07 nM (pChEMBL 6.150000095367432)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: BNXNWRSVYQHTOH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: GPCRScan assay: inhibition of H4
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.41, ALogP 1.88, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: WJTJZDOMFKCYEA-SANMLTNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length p38alpha (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 4, PSA 131.14, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: RUHXXMOCSLYNBV-YRHYFRTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by liquid scintillation counting assay
Measurement: EC50 = 1574 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1366.72
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-UKRRQHHQSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WXXIHVNTCSDRKD-LEFBFSETSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFFR2 (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1172.38
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)C2CCCCO2)n1
InChIKey: ZKCUEAJARGYWOA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (unknown origin)
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 2.43, HBA 6, HBD 1, PSA 81.93, QED 0.94
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(CN)cc1
InChIKey: GESBEDAZDXKNGG-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 expressed in HEK293/T17 cells pre-incubated for 10 mins before Boc-Lys(TFA)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 370.45, ALogP 3.1, HBA 4, HBD 4, PSA 107.69, QED 0.42
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SEXCSTOTDUMWPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in HEK293 cells assessed as inhibition of beta-arrestin recruitment pre-incubated for 20 mins before CCL2 stimulation and followed by further incubation for 90 mins by NanoBiT CCR2 assay based
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: RUHXXMOCSLYNBV-YRHYFRTJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 expressed in HEK293 cells co-expressing Galphaq/RlucII/GFP10-Ggamma1/Gbeta1 assessed as increase in Galphaq activation incubated for 10 mins in presence of coelenterazine 400A by BRET assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1366.72
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WXXIHVNTCSDRKD-LEFBFSETSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFFR2 (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1172.38
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)C2CCCCO2)n1
InChIKey: ZKCUEAJARGYWOA-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of EPHA3 (unknown origin)
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 2.43, HBA 6, HBD 1, PSA 81.93, QED 0.94
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(CN)cc1
InChIKey: GESBEDAZDXKNGG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 expressed in HEK293/T17 cells pre-incubated for 10 mins before Boc-Lys(TFA)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.45, ALogP 3.1, HBA 4, HBD 4, PSA 107.69, QED 0.42
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SEXCSTOTDUMWPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in HEK293 cells assessed as inhibition of beta-arrestin recruitment pre-incubated for 20 mins before CCL2 stimulation and followed by further incubation for 90 mins by NanoBiT CCR2 assay based
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)C2CCCCO2)n1
InChIKey: ZKCUEAJARGYWOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 315.38, ALogP 2.43, HBA 6, HBD 1, PSA 81.93, QED 0.94
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SEXCSTOTDUMWPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in HEK293 cells assessed as inhibition of beta-arrestin recruitment pre-incubated for 20 mins followed by drug wash out before CCL2 stimulation and followed by further incubation for 90 mins by NanoBiT CCR2 assay based
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)C2CCCCO2)n1
InChIKey: ZKCUEAJARGYWOA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of PRKKA1 (unknown origin)
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 2.43, HBA 6, HBD 1, PSA 81.93, QED 0.94
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SEXCSTOTDUMWPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in HEK293 cells assessed as inhibition of beta-arrestin recruitment pre-incubated for 20 mins followed by drug wash out before CCL2 stimulation and followed by further incubation for 90 mins by NanoBiT CCR2 assay based
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SEXCSTOTDUMWPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from wild type human CCR2 expressed in CHO cell membranes incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKA (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SEXCSTOTDUMWPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from wild type human CCR2 expressed in CHO cell membranes incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SEXCSTOTDUMWPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in human U2OS cell membranes as inhibition of [35S]GTPgammaS binding pre-incubated for 30 mins before CCL3 stimulation and followed by further incubation for 90 mins by scintillation counting method
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SEXCSTOTDUMWPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in human U2OS cell membranes as inhibition of [35S]GTPgammaS binding pre-incubated for 30 mins before CCL3 stimulation and followed by further incubation for 90 mins by scintillation counting method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of His-tagged PTPbeta (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: RBZRCEPYYVFROZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 604.15, ALogP 5.43, HBA 8, HBD 4, PSA 128.35, QED 0.27
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: JZDJKWCLKGBXIC-LRVDEVEJSA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: O08644
Assay: Displacement of biotinylated ephrin-B1-Fc from mouse EphB6 Fc preincubated for 1 hr followed by ephrin-B1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 647.9, ALogP 7.86, HBA 4, HBD 4, PSA 120.52, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of mGluR1 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIKey: MMMUNMQNRGXDNZ-ZETCQYMHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 354.75, ALogP 2.71, HBA 7, HBD 1, PSA 91.74, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of His-tagged PTPgamma (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: RBZRCEPYYVFROZ-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRDT expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 604.15, ALogP 5.43, HBA 8, HBD 4, PSA 128.35, QED 0.27
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of mGluR2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of His-tagged PTPepsilon (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of mGluR3 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of His-tagged PTPsigma (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGluR5 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase mu (SINGLE PROTEIN), Homo sapiens
UniProt: P28827
Assay: Inhibition of His-tagged PTPmu (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of His-tagged MKP3 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of His-tagged VHR (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVJ7
Assay: Inhibition of His-tagged VHZ (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of His-tagged CDC14A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: RNA polymerase II subunit A C-terminal domain phosphatase SSU72 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP77
Assay: Inhibition of His-tagged SSu72 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Type II inositol 1,4,5-trisphosphate 5-phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P32019
Assay: Inhibition of His-tagged PP5 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: RDGPIFCCGRDXMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: OOLXXVMFVSTNLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin) by NanoBRET cellular target engagement assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.39, ALogP 5.18, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: RDGPIFCCGRDXMY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: OOLXXVMFVSTNLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVW4
Assay: Inhibition of CDKL3 (unknown origin) by NanoBRET cellular target engagement assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.39, ALogP 5.18, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: RDGPIFCCGRDXMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Receptor Binding Assay: D2:Procedures(1) The prepared membrane was applied with appropriate amount of buffer, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of buffer was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 μL of membrane preparation and 100 μL of buffer were added into each reaction tube.(3) 100 μL of buffer was added into the total binding tube (TB), 100 μL of Butaclamol (final concentration 10−5M) was added into the nonspecific binding tube (NB), 100 μL of the test compound (final concentration 10−5M) was added into the specific binding tube (SB) of each test compound.(4) 10 μL of radioactive ligand 3H-Spiperone was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample).(5) Each of the reaction tubes was incubated at 37° C. for 20 min. After the reaction was completed, the bound ligands were rapidly filtered under reduced pressure, and sufficiently washed with ice-chilled assay buffer. The filter was taken out and put into a 3 ml scintillation vial, and 2 ml of toluene scintillation cocktail was added and blended.(6) The scintillation vials were put into Liquid Scintillation Counter for counting.Inhibition rate(I%)=(Total binding tube cpm−compound cpm)/(Total binding tube cpm−nonspecific binding tube cpm)×100% .
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: RDGPIFCCGRDXMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Receptor Binding Assay: 5-HT1A: (1) The prepared membrane was applied with appropriate amount of buffer, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of buffer was added to give 50 ml of membrane suspension, which was reserved for future use. (2) 100 μL of membrane preparation and 100 μL of buffer were added into each reaction tube. (3) 100 μL of buffer was added into the total binding tube (TB), 100 μL of 5-HT (final concentration 10-5M) was added into the nonspecific binding tube (NB), 100 μL of the test compound (final concentration 10-5M) was added into the specific binding tube (SB) of each test compound. (4) 10 μL of radioactive ligand 3H-8-OH-DPAT was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample). (5) Each reaction tube was incubated at 37° C. for 10 min; after the reaction was completed, the bound ligands were rapidly filtered under reduced pressure, and sufficiently washed with ice-chilled assay buffer. The filter was taken out and put into a 3 ml scintillation vial, and 2 ml of toluene scintillation cocktail was added and blended.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: RDGPIFCCGRDXMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Receptor Binding Assay: 5-HT2A:(1) The prepared membrane was applied with buffer, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of buffer was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 μL of membrane preparation and 100 μL of buffer were added into each reaction tube.(3) 100 μL of buffer was added into the total binding tube (TB), 100 μL of Methysergide (final concentration 10−5M) was added into the nonspecific binding tube (NB), 100 μL of the test compound (final concentration 10−5M) was added into the specific binding tube (SB) of each test compound.(4) 10 μL of radioactive ligand 3H-Ketanserin was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample).(5) Each of the reaction tubes was incubated at 37° C. for 15 min. After the reaction was completed, the bound ligands were rapidly filtered under reduced pressure, and sufficiently washed with ice-chilled assay buffer. The filter was taken out and put into a 3 ml scintillation vial, and 2 ml of toluene scintillation cocktail was added and blended.(6) The scintillation vial were put into Liquid Scintillation Counter for counting.Inhibition rate(I%)=(Total binding tube cpm−compound cpm)/(Total binding tube cpm−nonspecific binding tube cpm)×100% .
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 437.52, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.54