lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA by FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA 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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA 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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 = 0.2 nM (pChEMBL 9.699999809265137)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 = 0.11 nM (pChEMBL 9.960000038146973)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 = 58 nM (pChEMBL 7.239999771118164)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 = 3 nM (pChEMBL 8.520000457763672)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 = 14 nM (pChEMBL 7.849999904632568)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 = 8 nM (pChEMBL 8.100000381469727)
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(CCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LOPZANGJCBIBLO-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 429.47, ALogP 0.98, HBA 8, HBD 2, PSA 126.65, QED 0.43
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 = 0.03 nM (pChEMBL 10.520000457763672)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 = 9 nM (pChEMBL 8.050000190734863)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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 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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 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), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 424.51, ALogP 4.14, HBA 4, HBD 3, PSA 89.7, QED 0.38
Compound (SMILES): CN1CCN(C(=O)N2Cc3c(NC(=O)c4cccc(Oc5ccccc5)c4)n[nH]c3C2(C)C)[C@@H](Cc2ccccc2)C1
InChIKey: VGRHRLOVUZTBHT-VWLOTQADSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 564.69, ALogP 5.48, HBA 5, HBD 2, PSA 93.8, QED 0.32
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: DRAPUDHCQNOIEX-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.56, ALogP 3.73, HBA 4, HBD 3, PSA 93.36, QED 0.54
Compound (SMILES): CN1CCN(C(=O)N2Cc3c(NC(=O)c4ccccc4)n[nH]c3C2(C)C)C(c2ccccc2)C1
InChIKey: HCBFTZDWYDBNFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 458.57, ALogP 3.82, HBA 4, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: MOROKSJAULAYHU-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.54, ALogP 4.15, HBA 5, HBD 2, PSA 90.56, QED 0.59
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: XFMZYCHKCPPZQW-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 465.53, ALogP 4.29, HBA 5, HBD 2, PSA 90.56, QED 0.57
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccccc3F)n[nH]c2C1(C)C)c1ccccc1
InChIKey: GOMMKIIJNUTWRK-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 464.55, ALogP 3.86, HBA 4, HBD 3, PSA 93.36, QED 0.52
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3F)n[nH]c2C1(C)C)c1ccccc1
InChIKey: DDTBPFBNXRNBBM-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.52, ALogP 4.43, HBA 5, HBD 2, PSA 90.56, QED 0.54
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: DDZMUAKMLZHEEB-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.53, ALogP 3.55, HBA 6, HBD 2, PSA 103.45, QED 0.6
Compound (SMILES): CC(=O)Nc1nc2cc(C)c(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: HLQGKJCSIVYNHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 1.46, HBA 7, HBD 1, PSA 106.32, QED 0.77
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.38, ALogP 1.46, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cncc(-c2cc(C(F)(F)F)c3nc(N)nn3c2)c1
InChIKey: DQHPGESFNGAAIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.32, ALogP 1.8, HBA 7, HBD 1, PSA 103.24, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta 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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by kinobeads assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta 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): OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2I)CC1
InChIKey: ZORGJQSIYWHYSL-AMZMEHNNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cerebral membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 241.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 439.38, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2Br)CC1
InChIKey: YDRNNYAJXYKXEA-AMZMEHNNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cerebral membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 150.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.38, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2)CC1
InChIKey: KBAUXYUOKBLCFC-IKJYFWGWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cerebral membrane after 90 mins by liquid scintillation counting
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 313.49, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.88
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as increase in ERK1/2 phosphorylation after 5 mins by alphascreen assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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#Cc4ccccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IGSSKYVSKMPGJZ-MXKWNSRKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.45, ALogP -0.31, HBA 9, HBD 4, PSA 138.08, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: BOPCWLMOUKGQSO-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 436.45, ALogP 0.44, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccccc4Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HYTZGNCPPKEQEP-YWNJHDJRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 452.9, ALogP 0.95, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc(Cl)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: QBGLUURTMHLZKL-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 452.9, ALogP 0.95, HBA 8, HBD 4, PSA 125.19, QED 0.44
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: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
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(NC)nc(C#Cc4ccc(C(C)=O)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: MIYHGQBBSMQHBA-RCGKAVQVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 460.49, ALogP 0.5, HBA 9, HBD 4, PSA 142.26, QED 0.33
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), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
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)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: NEGGKGPBEVRNGQ-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 546.99, ALogP 2.66, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccccc4Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: CYJIIKWKVVDPGM-JIGPFOKVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 563.45, ALogP 3.17, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(Cl)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: HTKXWXIDHKYUPT-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 563.45, ALogP 3.17, HBA 8, HBD 4, PSA 125.19, QED 0.28
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: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 30 mins prior to forskolin-stimulation measured after 15 mins by enzyme immunoassay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
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#Cc4cccc(C(=O)O)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: DIERXCKBGFCADG-QPOWYEKBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 573.01, ALogP 2.22, HBA 9, HBD 5, PSA 162.49, QED 0.22
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), Mus musculus
UniProt: Q61618
Assay: Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
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: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 653.14, ALogP 5.42, HBA 8, HBD 4, PSA 125.19, QED 0.14
Compound (SMILES): COCCN[C@H]1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)c2CC1
InChIKey: QUTLMJQMDUXAPK-XKXFETGASA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.07, ALogP 3.45, HBA 8, HBD 4, PSA 123.42, QED 0.21
Compound (SMILES): COCCN[C@@H]1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)c2CC1
InChIKey: QUTLMJQMDUXAPK-VTFRQLMYSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.07, ALogP 3.45, HBA 8, HBD 4, PSA 123.42, QED 0.21
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 ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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-QZYSWDHYSA-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 = 35 nM (pChEMBL 7.460000038146973)
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)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK expressed in baculovirus after 30 mins using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate by TRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.12, ALogP 3.46, HBA 8, HBD 3, PSA 108.64, QED 0.35
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: WJNBKDZARWFFKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of pan-PPAR fluormone from PPARgamma LBD by TR-FRET based LanthaScreen assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 372.83, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): O=C(Nn1cc([N+](=O)[O-])cn1)c1cccc(COc2ccc(Br)cc2)c1
InChIKey: XFINVNBTHCDDNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of pan-PPAR fluormone from PPARgamma LBD by TR-FRET based LanthaScreen assay
Measurement: EC50 = 5450 nM (pChEMBL 5.260000228881836)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of pan-PPAR fluormone from PPARgamma LBD by TR-FRET based LanthaScreen assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.52, ALogP 4.37, HBA 9, HBD 1, PSA 109.94, QED 0.43
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)CCNC(=O)c1cc(-c2ccccc2)[nH]c1CC12CC3CC(CC(C3)C1)C2
InChIKey: UNVVMBAFRDVNJV-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 4.65, HBA 2, HBD 3, PSA 82.19, QED 0.63
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CC2CCCCCC2)cc(C(=O)O)c1
InChIKey: GUHGUKLHXBUXEI-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.53, ALogP 5.84, HBA 3, HBD 4, PSA 119.49, QED 0.33
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: MAWKMHMGWVFQHP-CEGCGHHPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 662.74, ALogP 5.49, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2[nH]c(-c3ccc4ccccc4c3)nc2CC2CCCCCC2)cc(C(=O)O)c1
InChIKey: SLLLMOOWBGUXCH-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 511.58, ALogP 6.39, HBA 4, HBD 4, PSA 132.38, QED 0.21
Compound (SMILES): CN(C(=O)c1cc2[nH]cnc2cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FGVFLZASMKGQLN-CEGCGHHPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 677.76, ALogP 5.23, HBA 6, HBD 5, PSA 181.79, QED 0.14
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(Nc1cc(CO)cc(CO)c1)c1[nH]c(-c2ccc3ccccc3c2)nc1CC1CCCCCC1
InChIKey: IAZCUYRCGOPGOC-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 483.61, ALogP 5.98, HBA 4, HBD 4, PSA 98.24, QED 0.24
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2[nH]c(-c3ccc4[nH]ccc4c3)nc2CC2CCCCCC2)cc(C(=O)O)c1
InChIKey: VRBQQQRJMPMDEX-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.56, ALogP 5.72, HBA 4, HBD 5, PSA 148.17, QED 0.2
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: IGEUBNKUXUQWEO-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.58, ALogP 6.09, HBA 3, HBD 4, PSA 119.49, QED 0.31
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2cc(-c3ccc4ccccc4c3)[nH]c2CC2CCCCCC2)cc(C(=O)O)c1
InChIKey: NHMAXTAHOKCEFU-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.59, ALogP 7, HBA 3, HBD 4, PSA 119.49, QED 0.2
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2[nH]c(-c3ccccc3)nc2CC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: GCRRWQHFOIIPRF-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 499.57, ALogP 5.48, HBA 4, HBD 4, PSA 132.38, QED 0.34
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2[nH]cnc2cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: KOTSZHXLMAWFTD-CEGCGHHPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 677.76, ALogP 4.91, HBA 6, HBD 5, PSA 181.79, QED 0.15
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: XABZXWBTEJHOJK-BSYNSWBDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 663.73, ALogP 4.89, HBA 6, HBD 6, PSA 190.58, QED 0.13
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)c2[nH]c(-c3ccc4ccccc4c3)nc2CC2CCCCCC2)c1
InChIKey: XEPWSXDTBRPGRD-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.57, ALogP 6.69, HBA 3, HBD 3, PSA 95.08, QED 0.28
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: UTTBIYOCDFNXBN-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.61, ALogP 6.48, HBA 3, HBD 4, PSA 119.49, QED 0.28
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: NCYUXBCGVGGTIG-CLNNSHLBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 619.72, ALogP 5.19, HBA 5, HBD 5, PSA 153.28, QED 0.16
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: MMIXOTPIPPXXMW-JLTWUBLHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 623.71, ALogP 5.01, HBA 5, HBD 5, PSA 161.9, QED 0.2
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2[nH]c(-c3ccccc3)nc2CCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: LSIKXGBFSKIYBP-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 513.59, ALogP 5.87, HBA 4, HBD 4, PSA 132.38, QED 0.3
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2[nH]c(-c3ccccc3)nc2CC2CCCCCC2)cc(C(=O)O)c1
InChIKey: KMBAEXCZCGAXSI-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.52, ALogP 5.24, HBA 4, HBD 4, PSA 132.38, QED 0.36
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: WZSGIYXVKUHCMX-DZWMPRTOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 673.77, ALogP 6.16, HBA 5, HBD 5, PSA 161.9, QED 0.13
Compound (SMILES): CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: AKOFALBWDOZICC-CEGCGHHPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 677.76, ALogP 5.23, HBA 6, HBD 5, PSA 181.79, QED 0.14
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc[nH]c2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(CO)cc(CO)c1
InChIKey: DIMYYMHBIPKRMC-MKWMCNNZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 635.77, ALogP 4.47, HBA 6, HBD 6, PSA 156.44, QED 0.14
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: OQZGZXQIAMMZPG-HHHKJCJBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 751.88, ALogP 6.61, HBA 5, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)c2cc(-c3ccc4ccccc4c3)[nH]c2CC2CCCCCC2)c1
InChIKey: LEKGLKJPKRSCJE-WZTVWXICSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to guinea pig pancreas membrane Cholecystokinin 1 receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.58, ALogP 7.3, HBA 2, HBD 3, PSA 82.19, QED 0.26
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 Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 353.46, ALogP 4.51, HBA 4, HBD 1, PSA 58.89, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N=C2N1)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NUXKNPLFMICWTA-UPAHNHNDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 Protease
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1295.69
Compound (SMILES): C[C@@H](B(O)O)N1CC[C@@H](N)C1=O
InChIKey: LNNSDUKNRSVWPP-CRCLSJGQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4 at pH 2
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 171.99
Compound (SMILES): C[C@@H](B(O)O)N1CC[C@H](N)C1=O
InChIKey: LNNSDUKNRSVWPP-WHFBIAKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4 at pH 8
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 171.99
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 = 166 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 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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 194.14, ALogP -3.13, HBA 6, HBD 5, PSA 127.45, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC([O-])CC(=O)[O-].[Ca+2]
InChIKey: BYODXBNBKUHEIR-UHFFFAOYSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 543.64, ALogP 6.29, HBA 5, HBD 3, PSA 99.76, QED 0.18
Compound (SMILES): O=C(C1CCCCN1Cc1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: AWDXTIULFGSRCC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.56, ALogP 4.45, HBA 5, HBD 0, PSA 69.93, QED 0.42
Compound (SMILES): O=C(C1CCCCN1C1c2ccccc2CCc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DCRSULWZBOQRND-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.64, ALogP 4.99, HBA 5, HBD 0, PSA 69.93, QED 0.37
Compound (SMILES): O=C(C1CCCCN1C1c2ccccc2-c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YWIUSXAORAQACC-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.58, ALogP 4.87, HBA 5, HBD 0, PSA 69.93, QED 0.39
Compound (SMILES): O=C(C1CCCCN1Cc1c2ccccc2cc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KFCVHFVOZOAKEF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.62, ALogP 5.6, HBA 5, HBD 0, PSA 69.93, QED 0.2
Compound (SMILES): COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
InChIKey: DHZBNHMEIOBPAE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of human TSPO
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 348.4, ALogP 4.44, HBA 4, HBD 0, PSA 51.66, QED 0.66