lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNc2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)cc1
InChIKey: NOTLKYGBHLVVQZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 360.47, ALogP 4.23, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): CC1CCN(c2nc3c(c(Nc4cc(-c5ccccc5)[nH]n4)n2)CCC3)CC1
InChIKey: JAALTWRMIPBENX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 4.34, HBA 5, HBD 2, PSA 69.73, QED 0.71
Compound (SMILES): c1ccc(-c2cc(Nc3nc(N4CCCCCC4)nc4c3CCC4)n[nH]2)cc1
InChIKey: QXOLJHUEQFNGSO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 4.48, HBA 5, HBD 2, PSA 69.73, QED 0.7
Compound (SMILES): c1ccc(-c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)cc1
InChIKey: WIRBWNYRBOBOCM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 317.4, ALogP 3.98, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1cc(Nc2nc(N3CCCCC3)nc3c2CCC3)n[nH]1
InChIKey: SSPMMVCULALLGW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 298.39, ALogP 2.73, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): Cc1cc(Nc2nc(N3CCCCCC3)nc3c2CCC3)n[nH]1
InChIKey: OCXWHAMRIKCOOD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.42, ALogP 3.12, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3c(c(Nc4cc(C)[nH]n4)n2)CCC3)C1
InChIKey: OMDKLJVXNMEYHS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 370.46, ALogP 2.52, HBA 7, HBD 2, PSA 96.03, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(Nc2nc(N3CCCCC3)nc3c2CCC3)n[nH]1
InChIKey: YQUHLTMLLQXFIL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.48, ALogP 3.72, HBA 5, HBD 2, PSA 69.73, QED 0.89
Compound (SMILES): CC1CCN(c2nc3c(c(Nc4cc(C(C)(C)C)[nH]n4)n2)CCC3)CC1
InChIKey: VCXSLLRDWAZZLU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.5, ALogP 3.97, HBA 5, HBD 2, PSA 69.73, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(Nc2nc(N3CCCCCC3)nc3c2CCC3)n[nH]1
InChIKey: HOYIGXCRCXIECG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 354.5, ALogP 4.11, HBA 5, HBD 2, PSA 69.73, QED 0.87
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3c(c(Nc4cc(C(C)(C)C)[nH]n4)n2)CCC3)C1
InChIKey: RHEIFZOJVKPGAQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 412.54, ALogP 3.51, HBA 7, HBD 2, PSA 96.03, QED 0.73
Compound (SMILES): CC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3c(n2)C2CCC3C2)CC1
InChIKey: QSUHURPPIZAGGT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.5, ALogP 4.42, HBA 5, HBD 2, PSA 69.73, QED 0.84
Compound (SMILES): CC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3c(n2)C(F)(F)CC3)CC1
InChIKey: UVYDUWGGZVXKRB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 374.44, ALogP 4.1, HBA 5, HBD 2, PSA 69.73, QED 0.84
Compound (SMILES): CC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3c(n2)C(C)(C)CC3)CC1
InChIKey: MTKSUZRTGUTVDF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.51, ALogP 4.28, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3c(n2)C2(CCCC2)CC3)CC1
InChIKey: UZUWIFHFWUHYRZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) using poly-G1 as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.55, ALogP 4.82, HBA 5, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VYPXWZHAUNVZPU-CEGHPUJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VYPXWZHAUNVZPU-PZBSVLGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VYPXWZHAUNVZPU-FGDOCSQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): NC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VYPXWZHAUNVZPU-KVJCXPBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IVXHBCXEBKTTJP-MYHRABSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IVXHBCXEBKTTJP-ZIUUJSQJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 3843 nM (pChEMBL 5.420000076293945)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IVXHBCXEBKTTJP-YFXPIYGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IVXHBCXEBKTTJP-UCWKTGAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 8868 nM (pChEMBL 5.050000190734863)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BYINXJDULLMKJB-AMEOFWRWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-MYHRABSESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2711 nM (pChEMBL 5.570000171661377)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): O=c1c(/C=N/Nc2nc(N3CCOCC3)c3sccc3n2)coc2ccc([N+](=O)[O-])cc12
InChIKey: WFFBQSVZKZTYKZ-UFFVCSGVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha kinase (unknown origin) using ULight-4E-BP1 as substrate after 60 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.45, ALogP 2.99, HBA 11, HBD 1, PSA 135.99, QED 0.28
Compound (SMILES): O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c(=O)c2c1
InChIKey: CPXRENALRHARRA-LSHDLFTRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha kinase (unknown origin) using ULight-4E-BP1 as substrate after 60 mins by luminescence assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 451.46, ALogP 2.78, HBA 10, HBD 2, PSA 130.15, QED 0.35
Compound (SMILES): N#Cc1cccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc32)c1
InChIKey: NEKYVQFQSXZGOO-UXHLAJHPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha kinase (unknown origin) using ULight-4E-BP1 as substrate after 60 mins by luminescence assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 523.6, ALogP 2.87, HBA 11, HBD 1, PSA 116.72, QED 0.29
Compound (SMILES): O=c1c(/C=N/Nc2nc(N3CCOCC3)c3ccsc3n2)coc2ccc([N+](=O)[O-])cc12
InChIKey: AXAQWRBRCXUTNW-UFFVCSGVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha kinase (unknown origin) using ULight-4E-BP1 as substrate after 60 mins by luminescence assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.45, ALogP 2.99, HBA 11, HBD 1, PSA 135.99, QED 0.28
Compound (SMILES): O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4ccsc4n3)c(=O)c2c1
InChIKey: UOHWQHOZKOEFII-LSHDLFTRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) using ULight-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.46, ALogP 2.78, HBA 10, HBD 2, PSA 130.15, QED 0.35
Compound (SMILES): CCCCOc1nc(C(F)(F)Cl)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJTWPGNEUJLDBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of heat at 45 degC-induced activity by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.96, ALogP 4.48, HBA 5, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1OC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DPHZJCROSSBHSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of heat at 45 degC-induced activity by FLIPR assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 519.97, ALogP 4.62, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ncccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: KEKPVOLMTRHFJD-AQPYCOETSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.43, ALogP -0.91, HBA 10, HBD 4, PSA 150.97, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: HJBSZHIETZPEQW-NQWXTVAOSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.43, ALogP -0.91, HBA 10, HBD 4, PSA 150.97, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccnn4)nc31)[C@H](O)[C@@H]2O
InChIKey: QIJZMJJFFOZRHF-NQWXTVAOSA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 420.43, ALogP -0.91, HBA 10, HBD 4, PSA 150.97, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cc[nH]n4)nc31)[C@H](O)[C@@H]2O
InChIKey: GPDSFKFBRYBOOH-DRYZDSLUSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.42, ALogP -0.98, HBA 9, HBD 5, PSA 153.87, QED 0.35
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnn(C)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: JKXSQHYANQAEJR-NQWXTVAOSA-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.45, ALogP -0.97, HBA 10, HBD 4, PSA 143.01, QED 0.4
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccco4)nc31)[C@H](O)[C@@H]2O
InChIKey: REGVNYFRZZOKQV-NQWXTVAOSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 408.42, ALogP -0.11, HBA 9, HBD 4, PSA 138.33, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccs4)nc31)[C@H](O)[C@@H]2O
InChIKey: HNKLOTLXGUSHSI-NQWXTVAOSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.49, ALogP 0.36, HBA 9, HBD 4, PSA 125.19, QED 0.45
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: RVLAHZAHALVQKF-AQPYCOETSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 458.93, ALogP 1.01, HBA 9, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: KZZIQBCUVRUILN-AQPYCOETSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 503.38, ALogP 1.12, HBA 9, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#CC4CCCCC4)nc31)[C@H](O)[C@@H]2O
InChIKey: CQKWAMOXAPOFOU-QKWCYAJMSA-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 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 424.51, ALogP 0.83, HBA 8, HBD 4, PSA 125.19, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)O
InChIKey: IXZQRHYGJJQAMO-RMIXPHLWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 954.08, ALogP -5.87, HBA 15, HBD 17, PSA 455.56, QED 0.01
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NXYSYMHJVWVESJ-JEDGRRCBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 942.06, ALogP -4.12, HBA 15, HBD 15, PSA 408.1, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: IUNMMSQGPXQREV-OHBZYFOKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 985.06, ALogP -3.71, HBA 14, HBD 14, PSA 430.96, QED 0.04
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)C(C)C
InChIKey: UHGDVMRBWGRBKT-NXJDBLJPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 985.17, ALogP -1.59, HBA 13, HBD 13, PSA 373.43, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NHPAIZLKSZBKGE-CNLVDLIBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 909.99, ALogP -4.18, HBA 14, HBD 14, PSA 408.1, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: UCKBWJSVVZFQKK-BNHIRCGNSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 878.96, ALogP -6.59, HBA 15, HBD 15, PSA 430.96, QED 0.03
Compound (SMILES): Cl.Fc1cccc(CCNCCNc2ccnc(-n3ccnc3)n2)c1
InChIKey: SUBZIAKISXGBKA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.38, ALogP 2.05, HBA 6, HBD 2, PSA 67.66, QED 0.62
Compound (SMILES): Cl.Fc1cccc(CCCNCc2ccnc(-n3ccnc3)n2)c1
InChIKey: NVSWDZMHZRKQOP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 311.36, ALogP 2.52, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cl.Fc1cccc(CCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: ARYYGPKEMUFRCD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.36, ALogP 2.18, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cl.Fc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: ZFCKGWSPRRORFE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.39, ALogP 2.57, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Cl.Clc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YGTIDRGETASXQC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 341.85, ALogP 3.08, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cl.Fc1cccc(C2CC2CNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: GVQHXBLHRPYIRA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.4, ALogP 2.74, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Cl.Fc1cccc(CC2CC2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YUNJDRCKQFFCDE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cl.c1cncc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: LUVKXYMOSKKHHP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.39, ALogP 1.82, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): Cl.N#Cc1cccc(CNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: WIXNOIPZVKWSKI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 304.36, ALogP 1.87, HBA 6, HBD 1, PSA 79.42, QED 0.7
Compound (SMILES): Cc1cncn1-c1nccc(CCNCCCc2cccc(F)c2)n1.Cl
InChIKey: NTYRNOKRWWTRNO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 339.42, ALogP 2.87, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cl.Fc1cccc(C[C@@H]2C[C@H]2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YUNJDRCKQFFCDE-KQKCUOLZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cl.Fc1cccc(C[C@H]2C[C@@H]2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YUNJDRCKQFFCDE-NKGQWRHHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)O
InChIKey: MKYWJIIBKPLFSS-PXQJOHHUSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Induction of calcium release in mouse FPR2 receptor-expressed HEK cell by cytosolic-free calcium assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 633.74, ALogP -3.98, HBA 11, HBD 11, PSA 295.53, QED 0.05
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3CC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: ZWDWGLVLLJCBMR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.44, ALogP 4.62, HBA 6, HBD 1, PSA 77.04, QED 0.35
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3N)ccc2n1
InChIKey: NYVUSSXLPQHLMH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.48, ALogP 5.51, HBA 6, HBD 3, PSA 102.16, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: PVNWAPAWLNSQHB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 573.61, ALogP 5.85, HBA 9, HBD 1, PSA 109.5, QED 0.24
Compound (SMILES): CNc1ncc2ccc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: AOPRQCPYNNEYPV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 556.63, ALogP 5.74, HBA 9, HBD 2, PSA 117.06, QED 0.19
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3C)cc2n1
InChIKey: QLCVZRYQHBSADC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.61, ALogP 6.16, HBA 8, HBD 1, PSA 91.04, QED 0.24
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3N)cc2n1
InChIKey: JGQCTMHFTXGHEP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.6, ALogP 5.43, HBA 9, HBD 2, PSA 117.06, QED 0.2
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3Cl)cc2n1
InChIKey: LTKYUQAQPQMHNJ-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 562.03, ALogP 6.5, HBA 8, HBD 1, PSA 91.04, QED 0.22
Compound (SMILES): CNc1ncc2c(F)cc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: KFTURBBKSPHDAZ-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 574.62, ALogP 5.88, HBA 9, HBD 2, PSA 117.06, QED 0.18
Compound (SMILES): CNc1ncc2c(Cl)cc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: MOEKDAUMPQWOMG-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 591.07, ALogP 6.4, HBA 9, HBD 2, PSA 117.06, QED 0.16
Compound (SMILES): Cc1ncc2ccc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: YVGNBSYAGOXRNK-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 541.61, ALogP 6.01, HBA 8, HBD 1, PSA 105.03, QED 0.2
Compound (SMILES): Cc1nc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2s1
InChIKey: FMKSPJHSPNIVAS-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.65, ALogP 6.55, HBA 7, HBD 1, PSA 82.91, QED 0.2
Compound (SMILES): Cc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
InChIKey: CTFSTDZNMXJUAP-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 530.65, ALogP 6.55, HBA 7, HBD 1, PSA 82.91, QED 0.2
Compound (SMILES): CNc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
InChIKey: XUIZYNXJUPSUNY-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 545.67, ALogP 6.28, HBA 8, HBD 2, PSA 94.94, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(N)sc2c1
InChIKey: GNBOANVFMKLPAQ-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.64, ALogP 5.82, HBA 8, HBD 2, PSA 108.93, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(CF)sc2c1
InChIKey: KLMUKGOQPKWEOQ-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 548.64, ALogP 6.71, HBA 7, HBD 1, PSA 82.91, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(C(F)F)sc2c1
InChIKey: SSCBWUSFTGYEDY-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 566.63, ALogP 7.18, HBA 7, HBD 1, PSA 82.91, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(C(F)(F)F)sc2c1
InChIKey: DRQQNHJHIDNZOM-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.62, ALogP 7.26, HBA 7, HBD 1, PSA 82.91, QED 0.17
Compound (SMILES): Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1
InChIKey: YPPSMYLMSKHYAY-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 524.62, ALogP 6.49, HBA 6, HBD 1, PSA 82.91, QED 0.21
Compound (SMILES): Cc1nc(N)c2c(-c3ccc4c(c3)CCN4CC(=O)c3cc(F)cc(C(F)(F)F)c3)cn(C)c2n1
InChIKey: OFKRFKMCADRHKY-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.47, ALogP 4.93, HBA 6, HBD 1, PSA 77.04, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: JZUVVTPSJAHDMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE-1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.6, ALogP 5.24, HBA 10, HBD 1, PSA 122.39, QED 0.26
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2)ncn1
InChIKey: OCKHUINBVQJYAS-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 234.64, ALogP 2.5, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: FPVPSYCVUOIXCH-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 269.09, ALogP 3.15, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)ncn1
InChIKey: WPZVBDSJGHLIMS-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.2, ALogP 1.84, HBA 3, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2cccnc2)ncn1
InChIKey: SRDHEPLFAISJPN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 201.19, ALogP 1.24, HBA 4, HBD 1, PSA 75.97, QED 0.79
Compound (SMILES): O=C(O)c1cc(C2CCCCC2)ncn1
InChIKey: UUVJOSHYDYBEJL-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.24, ALogP 2.22, HBA 3, HBD 1, PSA 63.08, QED 0.81
Compound (SMILES): O=C(O)c1cc(N2CCOCC2)ncn1
InChIKey: FIOMMYGNTCJCQK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.21, ALogP 0.01, HBA 5, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): O=C(O)c1cc(Oc2ccc(Cl)c(Cl)c2)ncn1
InChIKey: AGMHIIWZKJXXTM-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.09, ALogP 3.27, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(Nc2ccc(Cl)c(Cl)c2)ncn1
InChIKey: PMHJFSHNGBPIEP-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.1, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): O=C(O)c1cc(-c2cccc(-c3ccccc3)c2)ncn1
InChIKey: OVVVNOOLXDNLEG-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.51, HBA 3, HBD 1, PSA 63.08, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)ccn1
InChIKey: GUIGBRQFIGTKEP-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 268.1, ALogP 3.75, HBA 2, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): O=C(O)c1ccnc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: AIWRQMGITVCISW-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.1, ALogP 3.75, HBA 2, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): Cc1nc(C(=O)O)cc(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: MEHYKBDPIZEBAD-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.11, ALogP 3.46, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): O=C(O)c1ncnc(-c2ccc(Cl)c(Cl)c2)c1F
InChIKey: JDAHHGAIIWSSEX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 287.08, ALogP 3.29, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): O=C(O)c1ncnc(-c2ccc(Cl)c(Cl)c2)c1O
InChIKey: VBMGLJRHQFZTOY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 285.09, ALogP 2.85, HBA 4, HBD 2, PSA 83.31, QED 0.89
Compound (SMILES): COc1c(C(=O)O)ncnc1-c1ccc(Cl)c(Cl)c1
InChIKey: UBANKNZKCYCNCY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 299.11, ALogP 3.16, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): Cc1c(C(=O)O)ncnc1-c1ccc(Cl)c(Cl)c1
InChIKey: ALEDWFKNPHQBJV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.11, ALogP 3.46, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): Nc1c(C(=O)O)ncnc1-c1ccc(Cl)c(Cl)c1
InChIKey: WYAXHDMXZUDVKK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 284.1, ALogP 2.73, HBA 4, HBD 2, PSA 89.1, QED 0.88
Compound (SMILES): COCc1c(C(=O)O)ncnc1-c1ccc(Cl)c(Cl)c1
InChIKey: RQYQZLZKGMCHPT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.14, ALogP 3.3, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): Clc1ccc(-c2cc(-c3nn[nH]n3)ncn2)cc1Cl
InChIKey: MTOCMLGOPYERKW-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 293.12, ALogP 2.63, HBA 5, HBD 1, PSA 80.24, QED 0.79