lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: WYYSOGMUPDEQEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 5.48, HBA 7, HBD 0, PSA 81.17, QED 0.38
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: MBDKLKUFQIFGCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): COCC1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COC[C@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-NRFANRHFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn(CCOCCOCCOCCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: GKLOCXVNLLEZMX-DIPNUNPCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 843.97, ALogP 2.67, HBA 16, HBD 2, PSA 200.49, QED 0.05
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn(CCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: GDXZUNJRYLVZAT-WJOKGBTCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 711.81, ALogP 2.62, HBA 13, HBD 2, PSA 172.8, QED 0.07
Compound (SMILES): C#CCOCCOCCOCCOCCOc1ccc(CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: YDSGUUACYYBPLW-GDLZYMKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 622.74, ALogP 2.49, HBA 10, HBD 2, PSA 142.09, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: HBDUXNUNXGZOCK-VLIRCAPWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 829.9, ALogP 0.6, HBA 17, HBD 5, PSA 242.72, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCn3cc(COCCOCCOCCOCCOCCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: JZHHNBACJYFNCE-LDLOPFEMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 888.02, ALogP 2.69, HBA 17, HBD 2, PSA 209.72, QED 0.05
Compound (SMILES): C#CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JLXRKMSJFVPFIG-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.4, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOS(=O)(=O)c3ccc(C)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ANZWBBMLNAIBAB-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 581.67, ALogP 1.72, HBA 11, HBD 2, PSA 170.02, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: FGQWFLDBWZDRJJ-GDLZYMKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 713.83, ALogP 1.77, HBA 14, HBD 2, PSA 197.71, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: NRRIJAHIBBGLNH-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 561.63, ALogP 1.03, HBA 11, HBD 2, PSA 154.34, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCN=[N+]=[N-])nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: UMBBJTOZRJURJL-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 584.66, ALogP 1.37, HBA 12, HBD 2, PSA 203.1, QED 0.06
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: JXMJSOSLBMBYGM-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 654.72, ALogP 1.67, HBA 13, HBD 2, PSA 176.46, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: TUYLXABAVZEOSZ-WGVHSKNFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 547.56, ALogP -1.04, HBA 12, HBD 5, PSA 196.57, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCn3cc(CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c4ccc(OC)cc4)nn3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: YWHKQQSHVPCBRN-LQFQNGICSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 925.06, ALogP 1.08, HBA 19, HBD 4, PSA 280.99, QED 0.04
Compound (SMILES): CN(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)c1ccccc1
InChIKey: SFSVHJLQTWQXIO-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BTW9
Assay: Inhibition of PAK4 in mouse NIH3T3 cells assessed as reduction in phosphorylated GEF-H1 accumulation incubated for 30 mins by immunoblotting analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.51, ALogP 4.14, HBA 4, HBD 3, PSA 89.7, QED 0.38
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: DRAPUDHCQNOIEX-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.56, ALogP 3.73, HBA 4, HBD 3, PSA 93.36, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)c(C)n2n1
InChIKey: NHBBRIUKDQYOBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by high throughput chemoproteomics binding assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.38, ALogP 1.46, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cncc(-c2cc(Cl)c3nc(N)nn3c2)c1
InChIKey: ZRVVKDKULRSOLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.76, ALogP 1.43, HBA 7, HBD 1, PSA 103.24, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2c(F)cc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: BIQWUIBIUWNNAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by high throughput chemoproteomics binding assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.35, ALogP 1.29, HBA 7, HBD 1, PSA 106.32, QED 0.76
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1
InChIKey: RXRZPHQBTHQXSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta assessed as change in pIC50 by kinobeads assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.41, ALogP 1.59, HBA 7, HBD 2, PSA 115.27, QED 0.73
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3cc2F)c1
InChIKey: UQOXIOCSNFWVRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.41, ALogP 1.59, HBA 7, HBD 2, PSA 115.27, QED 0.73
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1
InChIKey: XVBWTZHNQZHFHR-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Erk2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.55, ALogP 3.88, HBA 5, HBD 2, PSA 90.56, QED 0.76
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cc5cccc6ccc7cccc4c7c65)nc31)[C@H](O)[C@@H]2O
InChIKey: WGOSITGUAQQSGM-DIRPZVPLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum starved CHO cells assessed as increase in cell survival after 24 hrs by propidium iodide staining-based assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 653.14, ALogP 5.42, HBA 8, HBD 4, PSA 125.19, QED 0.14
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: COVMIZBBIXKPJU-FJHPWZMNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.44, ALogP 0.57, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KZUGDLQNHMJHQU-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-mediated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by alphascreen assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 529, ALogP 2.52, HBA 8, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: LYLLLJJYBWLGHW-CIZVZKTGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by PDSP screening
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 564.98, ALogP 2.8, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(N)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: QIPXFOSNBJEEPA-WANRRHMFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]CGS21680 from mouse adenosine A1 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 544.02, ALogP 2.1, HBA 9, HBD 5, PSA 151.21, QED 0.19
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(-c5ccccc5)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: XMUDTSDEEPCGFL-HDFRBTCWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-mediated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by alphascreen assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 605.1, ALogP 4.19, HBA 8, HBD 4, PSA 125.19, QED 0.21
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc5ccc6cccc7ccc4c5c67)nc31)[C@H](O)[C@@H]2O
InChIKey: VNRPOGNOYODSAV-DIRPZVPLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as increase in ERK1/2 phosphorylation after 5 mins by alphascreen assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 653.14, ALogP 5.42, HBA 8, HBD 4, PSA 125.19, QED 0.14
Compound (SMILES): COCCNC1CCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc2CC1
InChIKey: PCMYEOULBFYWEU-WAWLPEEXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PLCgamma as substrate preincubated for 15 mins before substrate addition measured after 1 hr by time resolved fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.07, ALogP 3.45, HBA 8, HBD 4, PSA 123.42, QED 0.21
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCOCC1)CC2
InChIKey: RHASSTKLKPXOCX-GYOSUJERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PLCgamma as substrate preincubated for 15 mins before substrate addition measured after 1 hr by time resolved fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CCC(N1CCN(C)CC1)CC2
InChIKey: HZNGMZVVNFDRTL-GYOSUJERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PLCgamma as substrate preincubated for 15 mins before substrate addition measured after 1 hr by time resolved fluorescence assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 552.12, ALogP 3.46, HBA 8, HBD 3, PSA 108.64, QED 0.35
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCN(C)CC1)CC2
InChIKey: UJPMZVCEBZADAD-PVNUJDIISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PLCgamma as substrate preincubated for 15 mins before substrate addition measured after 1 hr by time resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 552.12, ALogP 3.46, HBA 8, HBD 3, PSA 108.64, QED 0.35
Compound (SMILES): O=C(Nn1cc([N+](=O)[O-])cn1)c1cccc(COc2ccc(Br)cc2)c1
InChIKey: XFINVNBTHCDDNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of pan-PPAR fluormone from PPARalpha LBD by TR-FRET based LanthaScreen assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 417.22, ALogP 3.52, HBA 6, HBD 1, PSA 99.29, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C)o2)nc1C
InChIKey: XBXOQQAVCTYUBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of pan-PPAR fluormone from PPARdelta LBD by TR-FRET based LanthaScreen assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 458.52, ALogP 4.37, HBA 9, HBD 1, PSA 109.94, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12
InChIKey: LUFAORPFSVMJIW-KPTFLJRUSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.65, ALogP 4.99, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): C=C(C)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=N/O)C[C@@H]12
InChIKey: YQICTZDGXWUAOK-FYFWQHHZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.46, ALogP 4.51, HBA 4, HBD 1, PSA 58.89, QED 0.49
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc2c(c1)C[OH+][B-](O)(O)O2
InChIKey: PKVFAQQODZPIMO-NSHDSACASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2 adrenoceptor expressed in HEK293T cells assessed as increase in IBMX-induced cAMP accumulation using [3H]-cAMP after 30 mins by liquid scintillation counting
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 283.13
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc2c(c1)C[OH+][B-](O)(c1ccccc1)O2
InChIKey: ILQAFSOXNOUTMO-DIMJTDRSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2 adrenoceptor expressed in HEK293T cells assessed as increase in IBMX-induced cAMP accumulation using [3H]-cAMP after 30 mins by liquid scintillation counting
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 343.23
Compound (SMILES): O=C(O)[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: AEMOLEFTQBMNLQ-PKKLWIBTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 194.14, ALogP -3.13, HBA 6, HBD 5, PSA 127.45, QED 0.3
Compound (SMILES): C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey: YHPFWEDUGHFFTA-PNERCMSUSA-N
Target: Cytochrome P450 3A7 (SINGLE PROTEIN), Homo sapiens
UniProt: P24462
Assay: Time dependent inhibition of recombinant human CYP3A7 incubated for 30 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.52, ALogP 4.45, HBA 4, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(CO)C4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HDRVAVCDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC1OC(O[C@@H]2C(O)CC(O[C@@H]3C(O)C[C@@H](OC4CC[C@]5(C)[C@H](CC[C@H]6[C@@H]5CC[C@]5(C)C(C7=CC(=O)OC7)C(O)C[C@@]65O)C4)OC3C)OC2C)CC(O)C1O
InChIKey: LKRDZKPBAOKJBT-SNXTUQRFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(F)cc1
InChIKey: PKRXUANONKHENC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]NAM from mGluR5
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.77, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(F)cc4)C3)n2)c1
InChIKey: IGUGPXBOXUANHO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 337.35, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: DXYBEOOKXLMROC-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.42, ALogP 3.31, HBA 6, HBD 2, PSA 93.57, QED 0.59
Compound (SMILES): COc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: LRHQXIQLHVPUNA-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.44, ALogP 3.36, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): CCCCC1(CCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: FOBFICSYUINKAA-XMMPIXPASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-4) subtype
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.61, ALogP 7.02, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1
InChIKey: CMKNFFUUKQPJOF-LETIRJCYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.54, ALogP 6.07, HBA 2, HBD 3, PSA 56.5, QED 0.39
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCOC4)N3)n2)cc1
InChIKey: VIQAUCPQTICPGJ-PWOUQQLPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.48, ALogP 4.52, HBA 3, HBD 3, PSA 65.73, QED 0.49
Compound (SMILES): [O-][S+]1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: DFCUYQJNXQZEGT-HYMMBLMBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.58, ALogP 4.64, HBA 3, HBD 3, PSA 79.56, QED 0.41
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)cc(-c2ccncc2)c1
InChIKey: AFWNZGMHIZENTJ-QHCPKHFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.54, ALogP 4.24, HBA 6, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): Cc1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)ccn1
InChIKey: CPBSLAZOCYUNLG-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.55, ALogP 3.54, HBA 6, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: IDPCPRHAKGSESY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of core catalytic domain of PDE4B
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1
InChIKey: AUMDBEHGJRZSOO-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CK1epsilon expressed in baculovirus infected Sf9 insect cells using casein as substrate measured after 60 mins by ADP-glo kinase assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 359.82, ALogP 2.99, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): Clc1cc(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)ccn1
InChIKey: FMQXAKIGOZZDAL-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.88, ALogP 4.07, HBA 9, HBD 0, PSA 95.41, QED 0.35
Compound (SMILES): Clc1cc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CC3)o2)ccn1
InChIKey: HEACMNRMWPGIPI-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.88, ALogP 4.07, HBA 9, HBD 0, PSA 95.41, QED 0.35
Compound (SMILES): O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIKey: NOTVTROJVYACLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.38, ALogP 1.37, HBA 7, HBD 1, PSA 115.05, QED 0.71
Compound (SMILES): O=C(NCc1ccncc1)c1nnc(CS(=O)(=O)c2ccccc2)o1
InChIKey: BAAOVUUNXIWPLB-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.38, ALogP 1.37, HBA 7, HBD 1, PSA 115.05, QED 0.71
Compound (SMILES): c1cc(-c2noc(C3CCCCC3)n2)ccn1
InChIKey: XXTHMVRJMJIERU-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 229.28, ALogP 3.18, HBA 4, HBD 0, PSA 51.81, QED 0.79
Compound (SMILES): c1cc(-c2nnc(C3CCCCC3)o2)ccn1
InChIKey: QIZIZVBSJUAZHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 229.28, ALogP 3.18, HBA 4, HBD 0, PSA 51.81, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIKey: VOXSTMJILMNHJT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.41, ALogP 2.11, HBA 6, HBD 1, PSA 102.16, QED 0.89
Compound (SMILES): O=C(NC1CCCCC1)c1nnc(CS(=O)(=O)c2ccccc2)o1
InChIKey: RAWYQCOIQXDLOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.41, ALogP 2.11, HBA 6, HBD 1, PSA 102.16, QED 0.89
Compound (SMILES): c1ccc(CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIKey: AGMZWJCXRAGFQR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 334.42, ALogP 3.05, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1Oc1cccc2c(=O)cc(N3CCOCC3)[nH]c12
InChIKey: FZTZVNFKDPBYKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 354.38, ALogP 3.6, HBA 4, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VRCXIJAYLCUSHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.44, ALogP 4.11, HBA 5, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3[nH]2)[nH]1
InChIKey: ZXWKRHZKUQDVJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 1.07, HBA 5, HBD 2, PSA 86.9, QED 0.76
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.08, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3[nH]2)[nH]1
InChIKey: OZYPJCFRMNJWPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.33, ALogP 1.21, HBA 5, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): Cn1c(Cc2nc3cc(F)ccc3[nH]2)nc(N2CCOCC2)cc1=O
InChIKey: NMLASYCUCSTTHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(F)ccc21
InChIKey: LXQCVNDYORNYIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccc(F)cc21
InChIKey: HHOKAYOHVIAPCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(Br)ccc3[nH]2)[nH]1
InChIKey: MXWXREUDDBTARZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 390.24, ALogP 1.84, HBA 5, HBD 2, PSA 86.9, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(Cl)ccc3[nH]2)[nH]1
InChIKey: PWPZIVZLHIOULY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 345.79, ALogP 1.73, HBA 5, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: BKULCUVBRGHVMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.38, HBA 5, HBD 2, PSA 86.9, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: VFCLJXXMYKIMJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 1.08, HBA 6, HBD 2, PSA 96.13, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)[nH]1
InChIKey: WVVBTZOIMQEYLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.34, ALogP 2.09, HBA 5, HBD 2, PSA 86.9, QED 0.73
Compound (SMILES): CCn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: HDOZVDVCQITIFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 339.4, ALogP 1.57, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3n2C2CC2)[nH]1
InChIKey: MTHPQWCRVGFTAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.4, ALogP 2.02, HBA 6, HBD 1, PSA 76.04, QED 0.76
Compound (SMILES): COCCn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(F)ccc21
InChIKey: USYJYZXMDZZHHZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 1.33, HBA 7, HBD 1, PSA 85.27, QED 0.69
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2C2CCCCC2)[nH]1
InChIKey: FLQGKGPZQLXFCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.49, ALogP 3.05, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2-c2ccccc2)[nH]1
InChIKey: JHVHZYMEYYOABD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 387.44, ALogP 2.54, HBA 6, HBD 1, PSA 76.04, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2Cc2ccccc2)[nH]1
InChIKey: SGTFKNUJAAEBRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 5725 nM (pChEMBL 5.239999771118164)
Descriptors: MW 401.47, ALogP 2.6, HBA 6, HBD 1, PSA 76.04, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)cccc3[nH]2)[nH]1
InChIKey: WOQUVNKDDWFSGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.44, ALogP 2.74, HBA 5, HBD 2, PSA 86.9, QED 0.56
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2c(-c3ccccc3)cccc21
InChIKey: DAIOZRXKBOQYHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cccc(-c3ccccc3)c21
InChIKey: ILFYEJCKTMDWME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(-c3ccccc3)ccc21
InChIKey: DNWQPQLERZVVAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccc(-c3ccccc3)cc21
InChIKey: JXUHACFZACOYNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 7798 nM (pChEMBL 5.110000133514404)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(F)cccc3o2)[nH]1
InChIKey: VPBNCXUQXJGYFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3o2)[nH]1
InChIKey: DPBSWFWWWKYRFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccc(F)cc3o2)[nH]1
InChIKey: RZFFFXNHXBKXSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78