lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: cell accumulation of calcein in L-MDR1 cells
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of eGFP-tagged rat GluN1-1a/GluN2A transfected in human tsA201 cells assessed as inhibition glutamate-induced current measured at -65 mV holding potential applied for 10 secs by whole-cell patch-clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: pKi value for inhibition of [3H]LY-278584 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human wild type 5-HT3A/5-HT3B receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human wild type 5-HT3A/5-HT3B receptor expressed in HEK293 cells after 24 hrs by liquid scintillation counting analysis
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of NMDA/glycine-activated rat GluN1/Glu2A expressed in xenopus laevis oocytes at -75 mV holding potential by voltage clamp method
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of NMDA/glycine-activated rat GluN1/Glu2B expressed in xenopus laevis oocytes at -75 mV holding potential by voltage clamp method
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human GluN1/GluN2A receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -60 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human GluN1/GluN2B receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -60 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human GluN1/GluN2A receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -40 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 28070 nM (pChEMBL 4.550000190734863)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human GluN1/GluN2B receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -40 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 25630 nM (pChEMBL 4.590000152587891)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: WSZLNFZLFQJSAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 266.3, ALogP 2.56, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCCC5)c4n3)cc2)CC1
InChIKey: WILYEZRGOZWPED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.55, ALogP 3.79, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIKey: PETCVZZPKYJZAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.62, ALogP 4.89, HBA 7, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1-c1ccccc1C2=O
InChIKey: XVVDNGPUSVDRAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/Cyclin D2 expressed in baculovirus infected insect Sf9 cells using G1 peptide as substrate after 45 mins by Top Count method in presence of [33P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.33, ALogP 3.94, HBA 3, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CCCC1
InChIKey: XMFLYAAMACXUHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 447.58, ALogP 4.64, HBA 7, HBD 2, PSA 83.28, QED 0.55
Compound (SMILES): O=C(Nc1cc(CN2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: QKHOBVDZCSNCEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.48, ALogP 3.33, HBA 4, HBD 3, PSA 93.36, QED 0.74
Compound (SMILES): O=C(Nc1cc(CNC2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: USHHXZCACPUXMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.51, ALogP 3.77, HBA 4, HBD 4, PSA 102.15, QED 0.6
Compound (SMILES): O=C(Nc1cc(CNC2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: FXEKQVCFIIPBCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 394.48, ALogP 3.38, HBA 4, HBD 4, PSA 102.15, QED 0.62
Compound (SMILES): O=C(Nc1cc(CN2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: ZCRJVXDJCMBFCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.45, ALogP 2.94, HBA 4, HBD 3, PSA 93.36, QED 0.76
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-LAUBAEHRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): O=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIKey: IWOOJEZSDPRYAZ-WFASDCNBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.43, ALogP 2.77, HBA 4, HBD 4, PSA 102.15, QED 0.67
Compound (SMILES): O=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: IWOOJEZSDPRYAZ-SWLSCSKDSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.43, ALogP 2.77, HBA 4, HBD 4, PSA 102.15, QED 0.67
Compound (SMILES): CC(C)NCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: FFKLNVQCVAPTNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 4, PSA 102.15, QED 0.65
Compound (SMILES): CC(C)(C)NCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: GTZWWDDACCTQQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.47, ALogP 3.23, HBA 4, HBD 4, PSA 102.15, QED 0.65
Compound (SMILES): CCCNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: WADJTGRQJNOIJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 4, PSA 102.15, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3cccc(OC(F)(F)C(F)F)c3)nc21
InChIKey: IIFSTQQBGVASBN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.32, ALogP 3.79, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: FZMILJWYZFDXTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.48, ALogP 2.87, HBA 7, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): CCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEJXJYCOUVOWGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 280.33, ALogP 2.95, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEHXSPZMRLUPSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 294.36, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: CSEMLDOWPBRBHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.39, ALogP 2.06, HBA 4, HBD 4, PSA 102.15, QED 0.68
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-UWJYYQICSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): O=c1ccc2cnc(Nc3ccccc3)nc2n1C1CCCC1
InChIKey: OZMNMGRHACMSBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 306.37, ALogP 3.65, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CN1Cc2cccc3c2N(Cc2c(-c4noc(C5CC5)n4)ncn2-3)C1=O
InChIKey: MXCAMEWILUJXRO-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 348.37, ALogP 2.69, HBA 6, HBD 0, PSA 80.29, QED 0.71
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: WSZLNFZLFQJSAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 266.3, ALogP 2.56, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCCC5)c4n3)cc2)CC1
InChIKey: WILYEZRGOZWPED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.55, ALogP 3.79, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIKey: PETCVZZPKYJZAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 473.62, ALogP 4.89, HBA 7, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3cccc(OC(F)(F)C(F)F)c3)nc21
InChIKey: IIFSTQQBGVASBN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.32, ALogP 3.79, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: FZMILJWYZFDXTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.48, ALogP 2.87, HBA 7, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): CCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEJXJYCOUVOWGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 280.33, ALogP 2.95, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEHXSPZMRLUPSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.36, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=c1ccc2cnc(Nc3ccccc3)nc2n1C1CCCC1
InChIKey: OZMNMGRHACMSBT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 306.37, ALogP 3.65, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for rat GABA-A receptor alpha-6-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: KLVYMYQTRZCMLE-CYBMUJFWSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of cyclin D1-CDK6 ser/thr kinase.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 308.34, ALogP 3.02, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: KLVYMYQTRZCMLE-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of cyclin A-CDK2 ser/thr kinase.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 308.34, ALogP 3.02, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly,val)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: WSZLNFZLFQJSAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 266.3, ALogP 2.56, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCCC5)c4n3)cc2)CC1
InChIKey: WILYEZRGOZWPED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.55, ALogP 3.79, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIKey: PETCVZZPKYJZAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.62, ALogP 4.89, HBA 7, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CCCC1
InChIKey: XMFLYAAMACXUHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 447.58, ALogP 4.64, HBA 7, HBD 2, PSA 83.28, QED 0.55
Compound (SMILES): O=C(Nc1cc(CN2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: QKHOBVDZCSNCEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.48, ALogP 3.33, HBA 4, HBD 3, PSA 93.36, QED 0.74
Compound (SMILES): O=C(Nc1cc(CNC2CCCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: USHHXZCACPUXMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.51, ALogP 3.77, HBA 4, HBD 4, PSA 102.15, QED 0.6
Compound (SMILES): O=C(Nc1cc(CNC2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: FXEKQVCFIIPBCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 394.48, ALogP 3.38, HBA 4, HBD 4, PSA 102.15, QED 0.62
Compound (SMILES): O=C(Nc1cc(CN2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: ZCRJVXDJCMBFCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.45, ALogP 2.94, HBA 4, HBD 3, PSA 93.36, QED 0.76
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-LAUBAEHRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): O=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIKey: IWOOJEZSDPRYAZ-WFASDCNBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.43, ALogP 2.77, HBA 4, HBD 4, PSA 102.15, QED 0.67
Compound (SMILES): O=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: IWOOJEZSDPRYAZ-SWLSCSKDSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.43, ALogP 2.77, HBA 4, HBD 4, PSA 102.15, QED 0.67
Compound (SMILES): CC(C)NCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: FFKLNVQCVAPTNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 4, PSA 102.15, QED 0.65
Compound (SMILES): CC(C)(C)NCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: GTZWWDDACCTQQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.47, ALogP 3.23, HBA 4, HBD 4, PSA 102.15, QED 0.65
Compound (SMILES): CCCNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: WADJTGRQJNOIJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 4, PSA 102.15, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3cccc(OC(F)(F)C(F)F)c3)nc21
InChIKey: IIFSTQQBGVASBN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.32, ALogP 3.79, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: FZMILJWYZFDXTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.48, ALogP 2.87, HBA 7, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): CCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEJXJYCOUVOWGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 280.33, ALogP 2.95, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEHXSPZMRLUPSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 294.36, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: CSEMLDOWPBRBHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.39, ALogP 2.06, HBA 4, HBD 4, PSA 102.15, QED 0.68
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-UWJYYQICSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): CN1Cc2cccc3c2N(Cc2c(-c4noc(C5CC5)n4)ncn2-3)C1=O
InChIKey: MXCAMEWILUJXRO-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki > 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 348.37, ALogP 2.69, HBA 6, HBD 0, PSA 80.29, QED 0.71
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: WSZLNFZLFQJSAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 266.3, ALogP 2.56, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCCC5)c4n3)cc2)CC1
InChIKey: WILYEZRGOZWPED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.55, ALogP 3.79, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIKey: PETCVZZPKYJZAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 473.62, ALogP 4.89, HBA 7, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3cccc(OC(F)(F)C(F)F)c3)nc21
InChIKey: IIFSTQQBGVASBN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.32, ALogP 3.79, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: FZMILJWYZFDXTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.48, ALogP 2.87, HBA 7, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): CCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEJXJYCOUVOWGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 280.33, ALogP 2.95, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCCCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: ZEHXSPZMRLUPSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.36, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Binding affinity for rat GABA-A receptor alpha-6-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: KLVYMYQTRZCMLE-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of cyclin A-CDK2 ser/thr kinase.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 308.34, ALogP 3.02, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly,val)beta2gamma2 subunits expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Cc1cc(SCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: ZTIYSYNCRVTRHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximum transcriptional activation of human PPAR alpha receptor
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.44, ALogP 5.73, HBA 5, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1ccc(OCC(=O)O)cc1
InChIKey: JWWDUIBPFIEOPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximum transcriptional activation of human PPAR gamma receptor
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 423.41, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(Cc1cccs1)Cc1cccs1
InChIKey: STONVWCTAJNPLZ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.8, ALogP 9.48, HBA 3, HBD 0, PSA 20.31, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1cccs1
InChIKey: JVBGBRBEKHETSN-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.63, ALogP 7.94, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3
InChIKey: MUMCCPUVOAUBAN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 275.26, ALogP 3.17, HBA 4, HBD 0, PSA 48.42, QED 0.49
Compound (SMILES): CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3
InChIKey: JCTYWRARKVGOBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74