lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin-A at 0.123 uM by Hotspot assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(C)C(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: WDTHDWKPTWWHLS-LJQANCHMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 571.54, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: OPHSZSZDICRBPP-MRXNPFEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 571.54, ALogP 4.14, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: LWXLECMNBTVASW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP in human MV-4-11 cells assessed as decrease in MYC expression incubated for 4 hrs measured by luminescence method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.59, ALogP 4.56, HBA 7, HBD 0, PSA 68.42, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in TNF-alpha-induced HEK293 cells by NF-kappaB reporter assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21
InChIKey: RTRNJQOBEOISFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 447.5, ALogP 4.01, HBA 6, HBD 0, PSA 73.02, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin-D1 at 0.123 uM by Hotspot assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant PDGFR-alpha (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(C)C(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: WDTHDWKPTWWHLS-LJQANCHMSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: Inhibition of SRMS (unknown origin)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 571.54, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: OPHSZSZDICRBPP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: Inhibition of SRMS (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 571.54, ALogP 4.14, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: LWXLECMNBTVASW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510.59, ALogP 4.56, HBA 7, HBD 0, PSA 68.42, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in TNF-alpha-induced CDK8 and CDK19-knockout HEK293 cells by NF-kappaB reporter assay
Measurement: IC50 = 5981 nM (pChEMBL 5.21999979019165)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21
InChIKey: RTRNJQOBEOISFQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49116
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 447.5, ALogP 4.01, HBA 6, HBD 0, PSA 73.02, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK6/Cyclin-D1 at 0.123 uM by Hotspot assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFR-beta (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(C)C(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: WDTHDWKPTWWHLS-LJQANCHMSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 571.54, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: OPHSZSZDICRBPP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 571.54, ALogP 4.14, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: LWXLECMNBTVASW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.59, ALogP 4.56, HBA 7, HBD 0, PSA 68.42, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of human ERK7 at 0.123 uM by Hotspot assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant Mer (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(C)C(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: WDTHDWKPTWWHLS-LJQANCHMSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 571.54, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: OPHSZSZDICRBPP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 571.54, ALogP 4.14, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: LWXLECMNBTVASW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510.59, ALogP 4.56, HBA 7, HBD 0, PSA 68.42, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant by Hotspot assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant ErbB2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC(C)C(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: WDTHDWKPTWWHLS-LJQANCHMSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1 (unknown origin)
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 571.54, ALogP 4.34, HBA 8, HBD 2, PSA 127.74, QED 0.34
Compound (SMILES): COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: OPHSZSZDICRBPP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 571.54, ALogP 4.14, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: LWXLECMNBTVASW-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 510.59, ALogP 4.56, HBA 7, HBD 0, PSA 68.42, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 F594_R595insR mutant by Hotspot assay
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 155.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: OPHSZSZDICRBPP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay C: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phospho Tyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity. Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10) compound concentrations.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 571.54, ALogP 4.14, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: LWXLECMNBTVASW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.59, ALogP 4.56, HBA 7, HBD 0, PSA 68.42, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 F594_R595insREY mutant by Hotspot assay
Measurement: IC50 = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of recombinant LTK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD-NPOS mutant by Hotspot assay
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant ROS1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD-W51 mutant by Hotspot assay
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of recombinant EPH-A2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 R595_E596 mutant by Hotspot assay
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant c-Kit (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 Y591-V592 mutant by Hotspot assay
Measurement: IC50 = 13.22 nM (pChEMBL 7.880000114440918)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Erk2 (unknown origin) by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 D835Y mutant (Q580 to Y969 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 ITD/D835V double mutant expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 ITD/F691L double mutant expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of recombinant Tyro3 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
InChIKey: ROHJEIACUNTGFP-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 in human SNU16 cells assessed as inhibition of cell proliferation after 72 hrs by cell counting kit-8 assay
Measurement: IC50 = 313.3 nM (pChEMBL 6.5)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
InChIKey: VXLAKHWYGRKCGI-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 431.5, ALogP 2.42, HBA 7, HBD 4, PSA 117.86, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to kinase tracer 236 binding to His tagged recombinant human CDK8/cyclinC assessed as dissociation constant by TR FRET based assay
Measurement: Kd = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to recombinant human CDK19/cyclinC assessed as dissociation constant by TR FRET based assay
Measurement: Kd = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
InChIKey: VXLAKHWYGRKCGI-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 183.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 431.5, ALogP 2.42, HBA 7, HBD 4, PSA 117.86, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
InChIKey: VXLAKHWYGRKCGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 187.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 431.5, ALogP 2.42, HBA 7, HBD 4, PSA 117.86, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin-A at 0.123 uM by Hotspot assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/Cyclin-D1 at 0.123 uM by Hotspot assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin-D1 at 0.123 uM by Hotspot assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCN(C)CC1
InChIKey: NTGOHUNWBPPUHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 3.16, HBA 8, HBD 2, PSA 82.98, QED 0.58
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: PZSVADNOJUBASZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.53, ALogP 3.55, HBA 8, HBD 2, PSA 82.98, QED 0.5
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCOCC1
InChIKey: NRGSUVYFUYOHAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.46, ALogP 3.25, HBA 8, HBD 2, PSA 88.97, QED 0.59
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCOCC1
InChIKey: FMAHZHHLELDKFL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 3.64, HBA 8, HBD 2, PSA 88.97, QED 0.51
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCS(=O)(=O)CC1
InChIKey: SBXFXKJOURISNO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 2.64, HBA 9, HBD 2, PSA 113.88, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCS(=O)(=O)CC1
InChIKey: WNRKQKKKUPEFMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 3.03, HBA 9, HBD 2, PSA 113.88, QED 0.46
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCC(F)C1
InChIKey: KVRNISQFMUMEHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.46, ALogP 3.96, HBA 7, HBD 2, PSA 79.74, QED 0.59
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1C(F)(F)F
InChIKey: KWFXBXZQNRPEJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.46, ALogP 4.94, HBA 7, HBD 2, PSA 79.74, QED 0.46
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1C(F)(F)F
InChIKey: GITWBPKQKQFIAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.49, ALogP 5.33, HBA 7, HBD 2, PSA 79.74, QED 0.32
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCc1cccnc1
InChIKey: MDRBDKPJHLBNHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.42, ALogP 4.51, HBA 7, HBD 2, PSA 89.39, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCc1nccn1C
InChIKey: XRMQFDSCUPACJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 3.85, HBA 8, HBD 2, PSA 94.32, QED 0.5
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCc1noc(C)n1
InChIKey: RDOXFGHLLUYIIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 3.81, HBA 9, HBD 2, PSA 115.42, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC1CCN(C)CC1
InChIKey: YOVYFHXSBABVKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 426.49, ALogP 4.26, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC1CCCO1
InChIKey: YPSQQALJBJERNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.42, ALogP 4.09, HBA 7, HBD 2, PSA 85.73, QED 0.65
Compound (SMILES): COCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: JBSUWORACSUHFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.38, ALogP 3.56, HBA 7, HBD 2, PSA 85.73, QED 0.61
Compound (SMILES): COCCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: ZRMROEVVGYPDDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.41, ALogP 3.95, HBA 7, HBD 2, PSA 85.73, QED 0.57
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
InChIKey: BCIPILGGOSCOMC-MHZLTWQESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 binding to N-terminal His-tagged WRD5 23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by fluorescence polarization assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 633.84, ALogP 3.4, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O
InChIKey: SILRGLDFBXVGOQ-ZMROOPMESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P61964
Assay: Inhibition of His-SUMO-fused MLL1 (3762 to 3969 residues) interaction with His-SUMO-fused ASH2L/RBBP5/WDR5 (23 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 pLyss codon (+) assessed as decrease in methylation of Lys4 residue of histone H3 10-residue peptide using [3H]-S-adenosylmethionine as methyl donor after 2 hrs by scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 586.74, ALogP 0.32, HBA 6, HBD 8, PSA 207.4, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIKey: UBCQDVLHVQEUPW-XRFUAQTBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1004.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AQJDAJIMJIJQME-RUPCYPOASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 962.12, ALogP -1.47, HBA 13, HBD 12, PSA 357.9, QED 0.01
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BBSFNUWKFPLIJR-JDRZNSOUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1568.77
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CDSFGYYJZFLWLX-HJJFOVLISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1630.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KJUUQMJYKGOSKZ-VAMAGGONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1949.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIKey: RXENDXVKKZXQPW-CSYVQODNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1054.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CVDQYXOEEAGKLB-HPYHLGIWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1012.18
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JCKLYCFJKXMTIR-YQCXOBAMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of 125I-NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1731
Compound (SMILES): C[C@H]1CNC(=O)c2c(SCC3CC3)sc(-c3cc[nH]n3)c21
InChIKey: JQZVEQSNEZKQGU-QMMMGPOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 319.46, ALogP 3.49, HBA 4, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: XKQNBVAZAFAZFL-FTCCNZMVSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.39, HBA 5, HBD 4, PSA 102.82, QED 0.38
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QSDUMEKQISKWQM-CULIEIDSSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.78, HBA 5, HBD 4, PSA 102.82, QED 0.37
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: FNCKZBZRSNSOLA-DWRRPZAGSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.03, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): CC(C)=CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: VVFCWFGNLTVHBL-CULIEIDSSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.4, ALogP 3.56, HBA 5, HBD 4, PSA 102.82, QED 0.37
Compound (SMILES): O=C1Nc2ccc(NC(=O)C3CC3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: YQMFNWQNASFQAE-PLWLMNJCSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.37, ALogP 3, HBA 5, HBD 4, PSA 102.82, QED 0.38
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1
InChIKey: QHXBYJRUEXSIEL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.34, ALogP 3.64, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1
InChIKey: UKGNVPWMQUQOGC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 322.36, ALogP 4.02, HBA 4, HBD 1, PSA 64.35, QED 0.77
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1
InChIKey: KAOKRVGFJLGJRV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 336.39, ALogP 4.27, HBA 4, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)n(-c2ccccc2)n1
InChIKey: YVEDDGSEZADRSQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 4.82, HBA 4, HBD 1, PSA 64.35, QED 0.53