lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: PPHCXMVJHQJEAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at recombinant human 5-HT2C expressed in human U2OS cells by pathhunter beta-arrestin assay
Measurement: IC50 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.51, ALogP 1.93, HBA 5, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O
InChIKey: MTHORRSSURHQPZ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to human MCT4 expressed in Xenopus laevis oocytes assessed as inhibition constant in presence of [14C]lactate by fluorescence assay
Measurement: Ki = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 324.38, ALogP 3.46, HBA 4, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc2c(S(=O)(=O)[O-])c(C(C)(C)C)ccc2c1.[Na+]
InChIKey: XYEXKDCAGSHWSD-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.45, ALogP 4.68, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1.Cl
InChIKey: YJXUXANREVNZLH-PFEQFJNWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.83, ALogP 4.63, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CCOC(=O)N1CSC[C@H]1C(=O)O
InChIKey: XBJWOGLKABXFJE-YFKPBYRVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.24, ALogP 0.6, HBA 4, HBD 1, PSA 66.84, QED 0.71
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1
InChIKey: VTLCNEGVSVJLDN-MLGOLLRUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 548.46, ALogP 1.85, HBA 10, HBD 2, PSA 134.49, QED 0.39
Compound (SMILES): CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-]
InChIKey: CEJGGHKJHDHLAZ-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 248.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 306.47, ALogP 3.85, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC
InChIKey: TWHZNAUBXFZMCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.56, ALogP 2.97, HBA 8, HBD 3, PSA 113.02, QED 0.51
Compound (SMILES): C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O
InChIKey: BHJIBOFHEFDSAU-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Radioenzymatic Assay: The enzyme activity was assessed with a radioenzymatic assay using the substrate 14C-phenylethylamine (PEA) specific for MAO-B.The mitochondrial pellet (500 μg protein) was resuspended in 0.1 M phosphate buffer (pH 7.4). 200 μl of the suspension were added to a 50 μl solution of the test compound or buffer, and incubated for 30 min at 37° C. (preincubation) then the substrate (50 μl) was added. The incubation was carried out for 10 minutes at 37° C. (14C-PEA, 0.5 μM).The reaction was stopped by adding 0.2 ml of perchloric acid. After centrifugation, the deaminated metabolites were extracted with 3 ml of toluene and the radioactive organic phase containing the neutral and/or acidic metabolites formed as a result of MAO-B activity was measured by liquid scintillation spectrometry at 90% efficiency.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIKey: MFFBXYNKZHTCEY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 478.53, ALogP 3.12, HBA 7, HBD 1, PSA 114.62, QED 0.37
Compound (SMILES): COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C
InChIKey: ONDYALNGTUAJDX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Binding affinity to human full length N-terminal GST-tagged HDAC4 by surface plasmon resonance analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 406.36, ALogP 3.55, HBA 5, HBD 1, PSA 71.77, QED 0.72
Compound (SMILES): Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: HWEOXFSBSQIWSY-MRXNPFEDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI-HEK293A cells assessed as reduction in I-BOP-induced inositol monophosphate production incubated for 15 to 60 mins before I-BOP addition by HTRF assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 407.92, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: WWYNJERNGUHSAO-CULCCENASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)NC(=N)N
InChIKey: GROMEQPXDKRRIE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 333.39, ALogP -0.57, HBA 6, HBD 3, PSA 147.25, QED 0.5
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
InChIKey: MNJNPLVXBISNSX-WDNDVIMCSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 60119.8 nM (pChEMBL 4.21999979019165)
Descriptors: MW 314.21, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIKey: RTCIKUMODPANKX-JBUOLDKXSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Beta-Lactamase Enzyme Inhibition Assay: For the measurement of β-lactamase inhibitory activity, 100 uM (final concentration) nitrocefin (Oxoid) was used as a substrate, and 2.5% DMSO, 10 ug/mL bovine serum derived albumin (Sigma-Aldrich) and 50 mM phosphate buffer at pH 7.0 were used as a reaction solution. To each well of a 96-well plate were added test compounds (compounds shown in Table 14) and AmpC (final concentration 0.5 nM), followed by pre-incubation at 30° C. for 10 minutes. Nitrocefin was added to each well to be mixed therein, followed by incubation at 30° C. for 20 minutes, and Multiskan Ascent (Thermo Fisher Scientific) was used to measure 492 nm wavelength, thereby measuring nitrocefin hydrolytic activity of AmpC, to determine enzyme inhibitory activity.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: OBMJQRLIQQTJLR-USGQOSEYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 750.76, ALogP 0.39, HBA 15, HBD 7, PSA 267.84, QED 0.04
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: NPFDWHQSDBWQLH-QZTJIDSGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 420.49, ALogP 4.31, HBA 5, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1
InChIKey: SQSZANZGUXWJEA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument
Measurement: Kd = 15.05 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.95, ALogP 4.03, HBA 7, HBD 2, PSA 83.37, QED 0.44
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIKey: LDEKQSIMHVQZJK-CAQYMETFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current measured at holding potential of -80 mV by whole cell patch clamp analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.47, ALogP 2.97, HBA 10, HBD 2, PSA 143.48, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21
InChIKey: DJXRIQMCROIRCZ-XOEOCAAJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 444.54, ALogP 2.77, HBA 6, HBD 3, PSA 96.25, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in mouse BaF-B03 cells assessed as induction of cell proliferation after 20 hrs by WST-1 assay
Measurement: ED50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIKey: WXXSNCNJFUAIDG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.42, ALogP 2.44, HBA 9, HBD 2, PSA 138.07, QED 0.51
Compound (SMILES): C[C@@H](CSC(=O)C(C)(C)C)C(=O)N(CC(=O)O)C1CCCC1
InChIKey: XRKXJJYSKUIIEN-NSHDSACASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.46, ALogP 2.78, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)NC[C@@H](C)O
InChIKey: ISQLXYIUDZLLLP-PZSIIWHGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 153.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 389.62, ALogP 6.27, HBA 2, HBD 2, PSA 49.33, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)N[C@H](C)CO
InChIKey: DWIDPHSUBSOTHT-PZSIIWHGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.62, ALogP 6.27, HBA 2, HBD 2, PSA 49.33, QED 0.24
Compound (SMILES): O=C(O)CCc1cccc(CC(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)c1
InChIKey: UWETWGXCCNYAAH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.84, ALogP 3.93, HBA 3, HBD 3, PSA 95.08, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@]2(CCc3ccccc3C2)NC(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LWXMEDXFGOLDEE-QHEYDSEMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for its dissociation constant (Kd) to guinea pig myometrial Oxytocin receptor
Measurement: Kd = 369.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1019.22
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1nnn2Cc1ccccc1
InChIKey: WQIHPFWFDAYEED-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 344.42, ALogP 3.31, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2/C(=C(\O)OCC)C(C)=N[C@]1(C)Sc1cc([N+](=O)[O-])ccc12
InChIKey: WOSXQVHCZORUMF-RAQPGAAPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.46, ALogP 3.96, HBA 8, HBD 1, PSA 111.26, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2/C(=C(\O)OCC)C(C)=N[C@]1(C)Sc1c2cccc1[N+](=O)[O-]
InChIKey: FUOPUIXPFABMRT-LMNKAFMYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.46, ALogP 3.96, HBA 8, HBD 1, PSA 111.26, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2/C(=C(\O)OCC)C(C)=N[C@]1(C)Sc1ccc([N+](=O)[O-])cc12
InChIKey: GTQDBWCKNHFWKA-RAQPGAAPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.46, ALogP 3.96, HBA 8, HBD 1, PSA 111.26, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2/C(=C(\O)OCC)C(C)=N[C@]1(C)Sc1ccccc12
InChIKey: SZFUOECQXGHHAE-RAQPGAAPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.46, ALogP 4.05, HBA 6, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): CC(C)c1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIKey: WERGMMBKKDZACS-UHFFFAOYSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.53, ALogP 4.93, HBA 4, HBD 3, PSA 82.69, QED 0.42
Compound (SMILES): O=C(O)/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)c1cccs1
InChIKey: UZOHPPMWSZBDPD-QVTSOHHYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.62, ALogP 7, HBA 6, HBD 1, PSA 81.01, QED 0.2
Compound (SMILES): C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)[O-].[Na+]
InChIKey: NDVPFTHPCRNQRN-MDKUMFKTSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 432.52, ALogP 5.91, HBA 5, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CC(=NOC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIKey: USBHSZPRMPADOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 432.52, ALogP 5.91, HBA 5, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): C/C(CCC(=O)O)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: UUODXXOKNMRECJ-COEJQBHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.57, ALogP 6.69, HBA 5, HBD 1, PSA 81.01, QED 0.27
Compound (SMILES): CCO/N=C(/c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: OJDSOSFISMWFJO-ROMGYVFFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 393.53, ALogP 5.83, HBA 3, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): CO/N=C(/c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAQPJCDULHJGLW-DAFNUICNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.5, ALogP 5.44, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): Cc1cc2c(cc1/C(=N\OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: IRYDQALSBKMVMT-NFFVHWSESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.45
Compound (SMILES): CC(=O)S[C@@H](C)C(=O)N1CSC[C@H]1C(=O)O
InChIKey: HIGBHUAJENOKGJ-FSPLSTOPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 263.34, ALogP 0.64, HBA 5, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: TZHPMUDTJGJDTC-WJDWOHSUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 435.31, ALogP 4.83, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JNXWCKKGQXTJBZ-HIWFPBRVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for the displacement of [125I]-PYY (SK-N-MC) from Neuropeptide Y receptor type 1 in the membranes prepared from cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 2685.24
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]24CC[C@@]3(C[C@@H]2C(C)(C)C(C)(C)O4)C1C5
InChIKey: FTOZVQKYOSPMCR-JWZBYVFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards mu opioid receptor in guinea pig brain membranes using [3H]- DAMGO as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 395.54, ALogP 4.03, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH]n1
InChIKey: OOGNGOKKKSYZQA-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pancreatic tissue
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.57, ALogP 3.75, HBA 7, HBD 4, PSA 140.29, QED 0.43
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: AFCASZXVWNVMJE-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pancreatic tissue
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.57, ALogP 3.31, HBA 7, HBD 4, PSA 140.29, QED 0.42
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: OXAZRRUBZWFVQY-YTTGMZPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 678.8, ALogP 8.05, HBA 8, HBD 3, PSA 125.82, QED 0.21
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(C)(=O)=O
InChIKey: JJZAAPLCXLNMHS-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 548.72, ALogP 6.17, HBA 8, HBD 2, PSA 110.13, QED 0.38
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: JSCJCOOISNDDDT-YTTGMZPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 662.8, ALogP 8.34, HBA 7, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: LZHGCJLCKSBXHL-UMSFTDKQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 618.82, ALogP 7.8, HBA 7, HBD 2, PSA 116.49, QED 0.25
Compound (SMILES): Cc1cc(OCc2ccccc2)cc(C)c1C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HHZRNSOFHQWYGW-QDPGVEIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 487.64, ALogP 4.01, HBA 4, HBD 3, PSA 93.45, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: RLTVABFSHCDJNN-GCJKJVERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 411.55, ALogP 2.47, HBA 4, HBD 3, PSA 95.66, QED 0.55
Compound (SMILES): Cc1ccccc1[C@H](Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N)C(=O)O
InChIKey: PWFARXSGRUQKRX-QHCPKHFHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 1, PSA 98.01, QED 0.61
Compound (SMILES): Cc1ccccc1[C@H](Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O
InChIKey: KUSKJEWEPSLVPY-NRFANRHFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.4, ALogP 4.05, HBA 5, HBD 1, PSA 92.44, QED 0.67
Compound (SMILES): [O-][S@@+](Cc1cc(OCC2CC2)ccn1)c1nc2cc(F)ccc2[nH]1
InChIKey: DIUOJMLXZJHNDR-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 345.4, ALogP 3.19, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CCC(C)(C)NC[C@H](O)CON=C1c2ccccc2-c2ccccc21
InChIKey: FZNZRIKPDLTUEG-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig atria
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 338.45, ALogP 3.58, HBA 4, HBD 2, PSA 53.85, QED 0.65
Compound (SMILES): CC(C)C[C@H](S)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: YBIZKEFULFLDEE-QEJZJMRPSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): CO[C@@H]1[C@H](OC(C)=O)CC[C@]2(CO2)[C@H]1/C(C)=N\OCc1ccccc1
InChIKey: NCRYCUMCKGOYJF-YIQKTYOCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.41, ALogP 2.7, HBA 6, HBD 0, PSA 69.65, QED 0.34
Compound (SMILES): CO[C@@H]1[C@H](OC(N)=O)CC[C@]2(CO2)[C@H]1/C(C)=N\OCc1ccccc1
InChIKey: QGWIAAHQFJYZGG-WLQAGAIGSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 348.4, ALogP 2.24, HBA 6, HBD 1, PSA 95.67, QED 0.48
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CCC4=C[C@](O)(C(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: KESAVSDRFTYUOI-KKNRQBPESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 445.64, ALogP 5.03, HBA 3, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): CC(Cl)(Cl)[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: NULKQOQUGAKMTR-OAHLLOKOSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 460.15, ALogP 4.18, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CN(C)[C@@H]1C([O-])C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2]
InChIKey: UTHAOMHGSYEUBJ-YLQCATHYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.46, ALogP -2.08, HBA 10, HBD 7, PSA 201.85, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)NC[C@H](C)O
InChIKey: ISQLXYIUDZLLLP-HRJYBQMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 389.62, ALogP 6.27, HBA 2, HBD 2, PSA 49.33, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)N[C@@H](C)CO
InChIKey: DWIDPHSUBSOTHT-HRJYBQMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 191.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.62, ALogP 6.27, HBA 2, HBD 2, PSA 49.33, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@]2(CCc3ccccc3C2)NC(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LWXMEDXFGOLDEE-CBTNKBIDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for its dissociation constant (Kd) to guinea pig myometrial Oxytocin receptor
Measurement: Kd = 1917.7 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1019.22
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2/C(=C(\O)OCC)C(C)=N[C@]1(C)Sc1cc([N+](=O)[O-])ccc12
InChIKey: WOSXQVHCZORUMF-SXOBJVMXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.46, ALogP 3.96, HBA 8, HBD 1, PSA 111.26, QED 0.34
Compound (SMILES): N[C@H]1C[C@H](c2c[nH]c3ccc(CC4COC(=O)N4)cc32)C1
InChIKey: ITXICYVPEAFHQO-FQVSMOOPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 285.35, ALogP 2.02, HBA 3, HBD 3, PSA 80.14, QED 0.81
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CC4COC(=O)N4)cc32)C1
InChIKey: JLDUTSKKXXJGGG-AGPCZUQZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 313.4, ALogP 2.63, HBA 3, HBD 2, PSA 57.36, QED 0.91
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2/C(=C(\O)OCC)C(C)=N[C@]1(C)Sc1c2cccc1[N+](=O)[O-]
InChIKey: FUOPUIXPFABMRT-YFMVBIDXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.46, ALogP 3.96, HBA 8, HBD 1, PSA 111.26, QED 0.34
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2/C(=C(\O)OCC)C(C)=N[C@]1(C)Sc1ccc([N+](=O)[O-])cc12
InChIKey: GTQDBWCKNHFWKA-SXOBJVMXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.46, ALogP 3.96, HBA 8, HBD 1, PSA 111.26, QED 0.34
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2/C(=C(\O)OCC)C(C)=N[C@]1(C)Sc1ccccc12
InChIKey: SZFUOECQXGHHAE-SXOBJVMXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.46, ALogP 4.05, HBA 6, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): c1ccc(N2CCN(C3CCC(Nc4ncccn4)CC3)CC2)cc1
InChIKey: WEVXDKFRXWZSDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 337.47, ALogP 3.02, HBA 5, HBD 1, PSA 44.29, QED 0.93
Compound (SMILES): CC(=O)S[C@H](C)C(=O)N1CSC[C@H]1C(=O)O
InChIKey: HIGBHUAJENOKGJ-VDTYLAMSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 263.34, ALogP 0.64, HBA 5, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]24CC[C@@]3(C[C@H]2C(C)(C)C(C)(C)O4)C1C5
InChIKey: FTOZVQKYOSPMCR-KHYIZFIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards mu opioid receptor in guinea pig brain membranes using [3H]- DAMGO as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 395.54, ALogP 4.03, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): Cc1cc(OCc2ccccc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HHZRNSOFHQWYGW-LXFBAYGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.64, ALogP 4.01, HBA 4, HBD 3, PSA 93.45, QED 0.34
Compound (SMILES): COC(=O)c1ccc2[nH]c([S@@+]([O-])Cc3nccc(OC)c3OC)nc2c1
InChIKey: ONXDCEYKZWLBBI-SANMLTNESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 375.41, ALogP 2.07, HBA 7, HBD 1, PSA 109.39, QED 0.52
Compound (SMILES): [O-][S@+](Cc1cc(OCC2CC2)ccn1)c1nc2cc(F)ccc2[nH]1
InChIKey: DIUOJMLXZJHNDR-XMMPIXPASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 345.4, ALogP 3.19, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CC(C)C[C@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: YBIZKEFULFLDEE-CFVMTHIKSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): CC1CC2CC(=O)C3CCCN4CCCC2[C@]34C1.[O-][Cl+3]([O-])([O-])O
InChIKey: JDHODLOESLKTST-IVEURBNLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 247.38, ALogP 2.87, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3ccccc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: KCLYPNKWGQYJSE-JCOFVJCZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): CCN(CC)CCOc1ccc(N(C)C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1OC
InChIKey: JAIIZWCZERLWEK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.56, ALogP 6.38, HBA 4, HBD 0, PSA 42.01, QED 0.32
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)N1CC[C@@]2(CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)C2CCCN2)C1=O
InChIKey: ZGWMZTZKJBLVMI-BOQZUZHWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human tachykinin NK-1 receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 1372.59
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1
InChIKey: HYBZWVLPALMACV-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.52, ALogP 5.15, HBA 6, HBD 0, PSA 72.12, QED 0.42
Compound (SMILES): Cc1cc(C(=O)[O-])nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.[Na+]
InChIKey: VUHLMQBRDICYHO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 470.15, ALogP 5.59, HBA 4, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RJRBRCCJETZJLT-FDYNHNOGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity for cloned Y1 receptor using [125I]PYY as radioligand
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 2352.78
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
InChIKey: DKPTUMKZXQOJCX-DYXJTDGYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 438.58, ALogP 4.84, HBA 4, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): CCCCN1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccncc3)N2C1=O
InChIKey: MCKYWXAYWISPGY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.44, ALogP 3.64, HBA 3, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): COC1(C[S@@+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity by displacement of radiolabeled GR-100679 from Tachykinin receptor 2 from homogenized rat colon
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1cccc3ncccc13)CC2
InChIKey: HOVMHIRTZYQSKM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.81, ALogP 4.79, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl
InChIKey: GGWBHVILAJZWKJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.41, ALogP 1.46, HBA 7, HBD 2, PSA 83.58, QED 0.38
Compound (SMILES): CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: FJZZPCZKBUKGGU-AUSIDOKSSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.55, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.55
Compound (SMILES): CCCCCCCC/C(I)=C(/I)CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C(I)=C(/I)CCCCCCCC)OC(=O)CCCCCCC/C(I)=C(/I)CCCCCCCC
InChIKey: XXHRJPJFJANRFG-RUOMDIFLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Non-competitive inhibition of mushroom tyrosinase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1640.83
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): CCc1cc(C2=C(C(=O)O)N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2
InChIKey: YMGQBWRXNCAABF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 517.48, ALogP 5.05, HBA 5, HBD 1, PSA 93.14, QED 0.52
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChIKey: FIQOFIRCTOWDOW-BJLQDIEVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.62, ALogP 2.97, HBA 7, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2
InChIKey: NPTIPEQJIDTVKR-STQMWFEESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor assessed as stimulation of Ca2+ mobilization
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 228.34, ALogP 2.49, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1
InChIKey: JQUKCPUPFALELS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 287.34, ALogP 2.37, HBA 4, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1
InChIKey: PNDKCRDVVKJPKG-WHERJAGFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 assessed as inhibition of CCL2 binding
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 696.96, ALogP 8.74, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VWVKUNOPTJGDOB-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 8444 nM (pChEMBL 5.070000171661377)
Descriptors: MW 386.44, ALogP 1, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47