lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIKey: KFQWHXCKZQIVTI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.47, ALogP 2.35, HBA 8, HBD 2, PSA 113.06, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(F)c(F)c1
InChIKey: MEPJUBFFZUKRSK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.44, ALogP 2.76, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(F)c(Cl)c1
InChIKey: QUUWFJNPVOBROF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(F)c1
InChIKey: YEGUKZXZMMRPDN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.44, ALogP 2.76, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(Cl)cc(Cl)c1
InChIKey: VNXRLRWKODRZOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.35, ALogP 3.78, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1
InChIKey: DZKFJBACCWTQSQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(Cl)c1
InChIKey: GBUFGAHGZPUUTQ-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(F)c1
InChIKey: PZERAHOWFARGGG-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 410.45, ALogP 2.62, HBA 7, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(F)c(Cl)c1
InChIKey: QUUWFJNPVOBROF-HXUWFJFHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1c(F)c(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: BDIRGDVPAXGXBM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 462.88, ALogP 3.41, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)c(F)cn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: FDLYAVNIMZVGOU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 462.88, ALogP 3.41, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): Cc1cn(C(CO)c2ccc(Cl)c(F)c2)c(=O)cc1-c1ccnc(NC2CCOCC2)n1
InChIKey: PRWOTQUYNWSNFC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.92, ALogP 3.58, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): Cc1cc(-c2ccnc(NC3CCOCC3)n2)cc(=O)n1C(CO)c1ccc(Cl)c(F)c1
InChIKey: DUQSKUPEATXOCJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 458.92, ALogP 3.58, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): O=c1nc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: VNDPDOBDSCDEBX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.88, ALogP 2.67, HBA 8, HBD 2, PSA 102.16, QED 0.6
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)cnn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: TUWYKRZPQJEJGS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 445.88, ALogP 2.67, HBA 8, HBD 2, PSA 102.16, QED 0.6
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)c2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: QCNKJXGMVHYABN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 567 nM (pChEMBL 6.25)
Descriptors: MW 443.91, ALogP 3.88, HBA 6, HBD 2, PSA 76.38, QED 0.6
Compound (SMILES): O=c1cc(-c2cc(NC3CCOCC3)ncn2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: OGGRRIXBAGDICR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): Cc1cnc(NC2CCOCC2)nc1-c1ccn(C(CO)c2ccc(Cl)c(F)c2)c(=O)c1
InChIKey: JXKNNYQQOGCFRS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.92, ALogP 3.58, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): O=c1cc(-c2nc(NC3CCOCC3)ncc2Cl)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: RTXTXTCXICRIOE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 479.34, ALogP 3.92, HBA 7, HBD 2, PSA 89.27, QED 0.56
Compound (SMILES): O=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: DPDCDSABMSZBTE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 462.88, ALogP 3.41, HBA 7, HBD 2, PSA 89.27, QED 0.58
Compound (SMILES): O=c1cc(-c2ccnc(N[C@@H]3CCOC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: MCJBRLXQSAUMIC-DNVCBOLYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.87, ALogP 2.88, HBA 7, HBD 2, PSA 89.27, QED 0.62
Compound (SMILES): O=c1cc(-c2ccnc(N[C@H]3CCOC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: MCJBRLXQSAUMIC-HNAYVOBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.87, ALogP 2.88, HBA 7, HBD 2, PSA 89.27, QED 0.62
Compound (SMILES): O=c1cc(-c2ccnc(NC3COC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: OGSRQFDFVWCHCS-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.84, ALogP 2.49, HBA 7, HBD 2, PSA 89.27, QED 0.64
Compound (SMILES): O=c1cc(-c2ccnc(NC3CC(F)(F)C3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: NFTQIGZYJGXIRQ-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.85, ALogP 3.89, HBA 6, HBD 2, PSA 80.04, QED 0.6
Compound (SMILES): CC1CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1
InChIKey: CFPMZEBTHNVGGA-KDDGLUCOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.92, ALogP 3.66, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCS(=O)(=O)C3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: CAAATYTZNUWQQM-XCWJXAQQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 478.93, ALogP 2.28, HBA 8, HBD 2, PSA 114.18, QED 0.56
Compound (SMILES): COCC[C@H](C)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: SQFDTJDOPKUHOK-VBKZILBWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.91, ALogP 3.52, HBA 7, HBD 2, PSA 89.27, QED 0.52
Compound (SMILES): O=c1cc(-c2ccnc(NC(CF)CF)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: QEHQYWPWDIMKOU-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.84, ALogP 3.4, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): COC[C@@H](CO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: RTMAZSIJEAZCLA-DNVCBOLYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 448.88, ALogP 2.1, HBA 8, HBD 3, PSA 109.5, QED 0.46
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-FQEVSTJZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): CC1CCN(c2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)CC1
InChIKey: KZKWIMSZKNQYFJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.46, ALogP 3.55, HBA 5, HBD 2, PSA 69.73, QED 0.89
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: 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 = 2776 nM (pChEMBL 5.559999942779541)
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: 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 = 2087 nM (pChEMBL 5.679999828338623)
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: 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 = 3800 nM (pChEMBL 5.420000076293945)
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: 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 = 4054 nM (pChEMBL 5.389999866485596)
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: 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 = 967 nM (pChEMBL 6.010000228881836)
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: 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 = 1980 nM (pChEMBL 5.699999809265137)
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: 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 = 4131 nM (pChEMBL 5.380000114440918)
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: 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 = 462 nM (pChEMBL 6.329999923706055)
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: 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 = 2498 nM (pChEMBL 5.599999904632568)
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: 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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
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 pH-induced activity by FLIPR assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
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 pH-induced activity by FLIPR assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
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#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: HJBSZHIETZPEQW-NQWXTVAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Agonist activity at mouse A3 adenosine receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 15 mins
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
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#Cc4ccco4)nc31)[C@H](O)[C@@H]2O
InChIKey: REGVNYFRZZOKQV-NQWXTVAOSA-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 > 10000 nM (pChEMBL 5)
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: Agonist activity at mouse A3 adenosine receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 15 mins
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 35.1 nM (pChEMBL 7.460000038146973)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 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): 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 Y202A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
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 Y202A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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 Y202A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
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 Y202A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
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 Y202A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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 Y202A mutant after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
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 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 = 368 nM (pChEMBL 6.429999828338623)
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 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 = 2700 nM (pChEMBL 5.570000171661377)
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 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 = 138 nM (pChEMBL 6.860000133514404)
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 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 = 19 nM (pChEMBL 7.71999979019165)
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 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 = 32 nM (pChEMBL 7.5)
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 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 = 56 nM (pChEMBL 7.25)
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 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 = 40 nM (pChEMBL 7.400000095367432)
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 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 = 54 nM (pChEMBL 7.269999980926514)
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 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 = 183 nM (pChEMBL 6.739999771118164)
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 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 = 60 nM (pChEMBL 7.21999979019165)
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 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 = 18 nM (pChEMBL 7.75)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible 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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3CC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: ZWDWGLVLLJCBMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 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: 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 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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.47, ALogP 4.93, HBA 6, HBD 1, PSA 77.04, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: FPVPSYCVUOIXCH-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 269.09, ALogP 3.15, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)c(F)c2)ncn1
InChIKey: LCWISMLAGSYMOD-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 236.18, ALogP 2.12, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIKey: DFJNJNRBWMZOFO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 248.67, ALogP 2.8, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC(F)(F)F)c(Cl)c2)ncn1
InChIKey: HSGCDKCENGBLPX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 318.64, ALogP 3.39, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3CC3)c(Cl)c2)ncn1
InChIKey: UPKQDTLLVVTZQT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 290.71, ALogP 3.04, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZBRKMOHDGFGXLN-BQBZGAKWSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of KMO in rat brain homogenates using kynurenine as substrate measured after 5 to 30 mins
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 259.09, ALogP 2.9, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(N3CCOCC3)cc1)CC2
InChIKey: OCKDTDFLJPUWIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.95, ALogP 3.35, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: LBFYQISQYCGDDW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin)
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 421.93, ALogP 3.91, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: DSJLYDGCBXUTCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 439.49, ALogP 3.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CC(Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: HTLPVYXAOHAAIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 439.49, ALogP 3.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CC(Nc1cccc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: CFKIDVSIVXEAHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.94, ALogP 4.16, HBA 6, HBD 1, PSA 75.02, QED 0.62
Compound (SMILES): CC(Nc1cccc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: YPPFBBFBBIOYGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: UHDLRSYRMVRGIY-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): CC(Nc1cc(F)ccc1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: MDHQZDJGSZVTDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: IVYAIBQEVNDQHZ-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CC(Nc1ccc(F)c(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ADQKWHMLZWYXPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): C[C@@H](Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: AVJHOQVVSKUYKV-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): Cc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: XJSKZRBOYRXUSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 453.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): COc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: PKOQQRKDYMICGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.51, ALogP 3.65, HBA 7, HBD 1, PSA 84.25, QED 0.59
Compound (SMILES): CC(Nc1cc(Cl)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: VHLDYNXCKWYMLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.39, ALogP 4.81, HBA 6, HBD 1, PSA 75.02, QED 0.55