lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human His6-tagged PDE4D2 expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): O=C(O)C(O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+]
InChIKey: FJPYVLNWWICYDW-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WGDLNMCFJZEUHA-ATTGEPADSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.58, ALogP 4.09, HBA 6, HBD 0, PSA 65.07, QED 0.45
Compound (SMILES): Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DVGWFQILDUEEGX-UUOKFMHZSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 282.26, ALogP -2.4, HBA 10, HBD 5, PSA 165.56, QED 0.4
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ISWTXTWJONWIEN-KQYNXXCUSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 296.29, ALogP -1.94, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KOXWKZKLXNZQAO-ZLPBPMGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 459.59, ALogP 4.18, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: ZXGGCBQORXDVTE-UMCMBGNQSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 556.41, ALogP 3.04, HBA 11, HBD 4, PSA 164.36, QED 0.25
Compound (SMILES): Cc1ncsc1[C@H]1C[C@@H]1NC(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XAGGCSSAKUAKQZ-AJNGGQMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.52, ALogP 1.64, HBA 6, HBD 2, PSA 98.12, QED 0.72
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1
InChIKey: LBDOOMDUIFCAPU-LOTZCKLESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 665.83, ALogP 8.71, HBA 7, HBD 0, PSA 65.41, QED 0.08
Compound (SMILES): Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: TVKGTSHBQZEFEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK assessed as reduction in GM-CSF secretion by cell based assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.3, ALogP 3.51, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1
InChIKey: USWLOKMMUTWFMD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.49, ALogP 6, HBA 5, HBD 0, PSA 51.56, QED 0.38
Compound (SMILES): Cc1cnc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)s1
InChIKey: VDMYZVVOWGYDCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 360.48, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccccc2)cc1
InChIKey: BWCQGMDWAWERIV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 422.42, ALogP 2.85, HBA 5, HBD 4, PSA 131.11, QED 0.32
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1
InChIKey: WDBMBYAFMOKUJU-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 436.45, ALogP 3.24, HBA 5, HBD 4, PSA 131.11, QED 0.3
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: YUIXRLAQGAYMLE-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated anticoagulant protein C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.32, ALogP 4.92, HBA 4, HBD 3, PSA 98.18, QED 0.36
Compound (SMILES): CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1
InChIKey: ZZZQXCUPAJFVBN-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.33, ALogP 4.14, HBA 3, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): CC12CC(C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12
InChIKey: RKZJWUOBFCJJTR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 800.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.48, ALogP 4.94, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1
InChIKey: IOBZROVFXAOQQI-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.47, ALogP 3.58, HBA 5, HBD 4, PSA 131.11, QED 0.31
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: WJTKHEJZIPMAKN-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.44, ALogP 3.7, HBA 5, HBD 4, PSA 131.11, QED 0.36
Compound (SMILES): C[C@@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QYEYUIJWYCBKBG-WIXQSORDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of radioligand from androgen receptor by fluorescence polarization assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 346.46, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CC12CC(C)(C(=O)Nc3nncs3)C(c3ccccc31)c1ccccc12
InChIKey: ICFLHQGITDWVMH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 3835 nM (pChEMBL 5.420000076293945)
Descriptors: MW 361.47, ALogP 4.34, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): C[C@@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-NFOQDIRWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radioligand from progesterone receptor by fluorescence polarization assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): Clc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: OILIYWFQRJOPAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.68, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LPKOEWTZGVUEJF-BQYQJAHWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.5, ALogP 3.3, HBA 9, HBD 4, PSA 153.1, QED 0.25
Compound (SMILES): COc1c(C[C@@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-NHCUHLMSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1
InChIKey: BPFTXGAARBAJDP-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 442.41, ALogP 3.91, HBA 5, HBD 4, PSA 131.11, QED 0.39
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: NOERNAQPKCFUKL-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 470.46, ALogP 3.74, HBA 5, HBD 4, PSA 131.11, QED 0.33
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: TXFZSDIRXYGOOU-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.49, ALogP 4.13, HBA 5, HBD 4, PSA 131.11, QED 0.24
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: XGFCNYXSOCFJIR-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 498.52, ALogP 4.52, HBA 5, HBD 4, PSA 131.11, QED 0.21
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
InChIKey: YWXALJUJDPVVHS-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 493.5, ALogP 4.65, HBA 5, HBD 4, PSA 130.69, QED 0.24
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
InChIKey: KVYQKSXTMZHEPB-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 479.47, ALogP 4.61, HBA 5, HBD 4, PSA 130.69, QED 0.26
Compound (SMILES): Cc1cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)cc(C(F)(F)F)c1
InChIKey: ITMOBXZLVLXOOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.42, ALogP 4.51, HBA 6, HBD 2, PSA 70.93, QED 0.67
Compound (SMILES): OCCCOc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: UNGHXZVJQQABCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.39, ALogP 4.12, HBA 7, HBD 2, PSA 80.16, QED 0.58
Compound (SMILES): Cc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1
InChIKey: VBXCDJBVXOKGRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 286.34, ALogP 1, HBA 6, HBD 4, PSA 118.95, QED 0.63
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCCCc3ccccc3)cc2)c[nH]1
InChIKey: GTROXDSLWCVOIS-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 445.46, ALogP 3.76, HBA 5, HBD 4, PSA 130.69, QED 0.26
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCCCCc3ccccc3)cc2)c[nH]1
InChIKey: MJFHVHNIHASYLI-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 459.48, ALogP 4.15, HBA 5, HBD 4, PSA 130.69, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: XHOLNRLADUSQLD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.91, ALogP 4.14, HBA 5, HBD 3, PSA 107.41, QED 0.39
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)c1
InChIKey: QIYHYLDEYCTUSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 340.45, ALogP 3.8, HBA 6, HBD 2, PSA 70.93, QED 0.74
Compound (SMILES): NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: FQNFLNSVHWCZML-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 340.31, ALogP 1.71, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)cs3)n2)c1
InChIKey: IUVDZGOUQXJDQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3F)c2o1
InChIKey: OQOGBHWUNRAOOD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 468.44, ALogP 5.04, HBA 7, HBD 1, PSA 118.12, QED 0.29
Compound (SMILES): COc1cccc(-c2cc([N+](=O)[O-])cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: PBMKCIIZEGBJQL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 480.48, ALogP 4.91, HBA 8, HBD 1, PSA 127.35, QED 0.27
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1
InChIKey: NYEPLLLECMESPU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 475.46, ALogP 4.77, HBA 8, HBD 1, PSA 141.91, QED 0.28
Compound (SMILES): Cc1cccc(-c2cc([N+](=O)[O-])cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: DLKRWIGCXANSMO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.48, ALogP 5.21, HBA 7, HBD 1, PSA 118.12, QED 0.28
Compound (SMILES): COc1cccc(-c2cc(CO)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: PBRQCWRYSWNUKC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.51, ALogP 4.49, HBA 7, HBD 2, PSA 104.44, QED 0.38
Compound (SMILES): COc1cccc(-c2cc(CN(C)C)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: VTTUTHTUYFRALO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.58, ALogP 5.06, HBA 7, HBD 1, PSA 87.45, QED 0.34
Compound (SMILES): COc1cccc(-c2cc(C(=O)NN3CCOCC3)cc3cc(C(O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: DLGBJQBKHJRAGN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 563.61, ALogP 3.97, HBA 9, HBD 2, PSA 125.78, QED 0.3
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1cc2cc(C(=O)NN3CCOCC3)cc(-c3ccccc3)c2o1
InChIKey: DEXSDZQNSUQUAY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 543.02, ALogP 4.75, HBA 7, HBD 2, PSA 92.76, QED 0.32
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3ccccc3)c2o1
InChIKey: OCDYJHKSCLBYLE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 430.47, ALogP 4.86, HBA 6, HBD 1, PSA 98.77, QED 0.44
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: XFLDZCZKAVQGOE-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 449.47, ALogP 4.86, HBA 7, HBD 1, PSA 123.91, QED 0.3
Compound (SMILES): Cn1cncc1[C@](N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: XFLDZCZKAVQGOE-AREMUKBSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.47, ALogP 4.86, HBA 7, HBD 1, PSA 123.91, QED 0.3
Compound (SMILES): COc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: MWUKOHOBDTWNMQ-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.5, ALogP 4.87, HBA 8, HBD 1, PSA 133.14, QED 0.27
Compound (SMILES): COc1cccc(-c2cc(C#N)cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: FBXAUVHISXRYSQ-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.51, ALogP 4.84, HBA 7, HBD 1, PSA 113.79, QED 0.4
Compound (SMILES): COc1ccc(COc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)cc1
InChIKey: BUIWNDZJFZOVHC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 352.37, ALogP 2.55, HBA 6, HBD 1, PSA 107.77, QED 0.61
Compound (SMILES): CC(C)c1ccc(COc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)cc1
InChIKey: POVSVQVSZRPQON-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 364.42, ALogP 3.67, HBA 5, HBD 1, PSA 98.54, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCc1ccc(F)cc1
InChIKey: ZOEOITJZICIZGG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.33, ALogP 2.68, HBA 5, HBD 1, PSA 98.54, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCc1ccc(Cl)cc1
InChIKey: ISPXXDZOEZUNRK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 356.79, ALogP 3.2, HBA 5, HBD 1, PSA 98.54, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCc1ccc(Br)cc1
InChIKey: ZJHDHIFNJKSKJN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 401.24, ALogP 3.31, HBA 5, HBD 1, PSA 98.54, QED 0.59
Compound (SMILES): O=C(NCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: RAJHWVZVNAMTME-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 645.16, ALogP 8.68, HBA 5, HBD 2, PSA 89.79, QED 0.14
Compound (SMILES): CC#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: MCCITMGRZNGGGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.36, ALogP 3.04, HBA 2, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CCCCNC(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: XTLXOIBNXHXNBR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 244.29, ALogP 2.27, HBA 2, HBD 2, PSA 61.96, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCc1ccc(-c2ccccc2)cc1
InChIKey: WRDVXQIVQFNQTQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.44, ALogP 4.21, HBA 5, HBD 1, PSA 98.54, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCCc1ccccc1
InChIKey: YEOIOGREMRJRBQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.37, ALogP 2.59, HBA 5, HBD 1, PSA 98.54, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCc1cccc2ccccc12
InChIKey: CYVVGNPPQRGECE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.4, ALogP 3.7, HBA 5, HBD 1, PSA 98.54, QED 0.53
Compound (SMILES): Cc1ccc(C)c(COc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)c1
InChIKey: KOHJBCNIVUHEMV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.4, ALogP 3.16, HBA 5, HBD 1, PSA 98.54, QED 0.64
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: JNWZRZNFGXWRPH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 665.21, ALogP 7.87, HBA 5, HBD 2, PSA 97.63, QED 0.13
Compound (SMILES): O=C(NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: MAAUCVFWKLYSQR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 659.18, ALogP 8.72, HBA 5, HBD 2, PSA 89.79, QED 0.13
Compound (SMILES): O=C(Cc1ccccc1)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: VFZKCMYKNVUTER-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 643.18, ALogP 8.15, HBA 4, HBD 2, PSA 80.56, QED 0.13
Compound (SMILES): CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: JBAMZMQKJFPUMC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 603.14, ALogP 6.34, HBA 5, HBD 2, PSA 97.63, QED 0.17
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)c3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: FRFGXSKYLGZIMF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 665.21, ALogP 7.77, HBA 5, HBD 2, PSA 97.63, QED 0.13
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: MRFCFORIRNDBEX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 679.24, ALogP 7.91, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: KRVUPPFNMPWBEC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 693.27, ALogP 7.96, HBA 5, HBD 2, PSA 97.63, QED 0.11
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CNS(=O)(=O)CCc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: IGQRCMCNMDKVKX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 679.24, ALogP 7.91, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: SWXMJYPSWZZIQI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 693.27, ALogP 8.3, HBA 5, HBD 2, PSA 97.63, QED 0.11
Compound (SMILES): CN(CCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1)S(=O)(=O)Cc1ccccc1
InChIKey: BHIBRIYEKOGEIL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 693.27, ALogP 8.26, HBA 5, HBD 1, PSA 88.84, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCS(=O)(=O)NCc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: YWRBOIVDCFGLHB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 679.24, ALogP 7.91, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCCS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: VGPWMCMXASPEAA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 678.25, ALogP 8.8, HBA 5, HBD 1, PSA 85.6, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNCCc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: VRRUOOSLOSREDT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 629.2, ALogP 8.63, HBA 4, HBD 2, PSA 63.49, QED 0.12
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: VDADLUIOHVLGRA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.98, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Cc1ccc(COc2cc([N+](=O)[O-])ccc2N(C)S(C)(=O)=O)cc1
InChIKey: RILGMOXKFSQJNS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 350.4, ALogP 2.88, HBA 5, HBD 0, PSA 89.75, QED 0.59
Compound (SMILES): COc1ccc(COc2cc([N+](=O)[O-])ccc2N(C)S(C)(=O)=O)cc1
InChIKey: UHNAMBHQHKAXBY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.4, ALogP 2.58, HBA 6, HBD 0, PSA 98.98, QED 0.55
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CO)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: QUXYTKCNWFHQEY-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 512.01, ALogP 6.74, HBA 4, HBD 2, PSA 71.69, QED 0.23
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: CXKKDMBQHWZSKG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 337.34, ALogP 2.88, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): CCc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: OGDYPAMKPQMHRN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 306.37, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCc1ccc(F)cc1)S(C)(=O)=O
InChIKey: PUKWUPWHWVPVPH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 354.36, ALogP 2.71, HBA 5, HBD 0, PSA 89.75, QED 0.59
Compound (SMILES): NCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: SINQOFCKMDREFS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 511.02, ALogP 6.71, HBA 4, HBD 2, PSA 77.48, QED 0.23
Compound (SMILES): O=C(NCc1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: KSKJDFBKCIYONL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.21, ALogP 3.43, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCc1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: WLTSCVDGUXSQBB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.81, ALogP 3.22, HBA 5, HBD 0, PSA 89.75, QED 0.57
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCc1ccc(Br)cc1)S(C)(=O)=O
InChIKey: GOKPQTZLGOFRSS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.27, ALogP 3.33, HBA 5, HBD 0, PSA 89.75, QED 0.53
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCO)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: XBZOZISQGZLAKL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 526.03, ALogP 6.79, HBA 4, HBD 2, PSA 71.69, QED 0.21
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCc1ccc(-c2ccccc2)cc1)S(C)(=O)=O
InChIKey: LIORYACNDVKSML-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.47, ALogP 4.24, HBA 5, HBD 0, PSA 89.75, QED 0.43
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCCc1ccccc1)S(C)(=O)=O
InChIKey: IGJVBXXGAFENQN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 350.4, ALogP 2.61, HBA 5, HBD 0, PSA 89.75, QED 0.57
Compound (SMILES): NC(=O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: LWOCTPNVZSITRJ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 678.25, ALogP 7.31, HBA 5, HBD 2, PSA 103.42, QED 0.13
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCCc1c(CCOc2ccc(CO)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: YONZOWBZRNDQEA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 665.26, ALogP 7.71, HBA 5, HBD 2, PSA 80.56, QED 0.13
Compound (SMILES): O=C(O)c1cccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)c1
InChIKey: QRSZAEWTIVHVNV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 679.24, ALogP 7.91, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)cc1
InChIKey: URKBBYWJVDIPES-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 679.24, ALogP 7.91, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(N4CCOCC4)cc23)cc1
InChIKey: WKTDHMQLSMMBQX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 729.9, ALogP 7.1, HBA 7, HBD 2, PSA 110.1, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: QHDUXLQDEWBAID-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 689.79, ALogP 7.17, HBA 7, HBD 2, PSA 140.77, QED 0.09
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)c3cc([N+](=O)[O-])ccc3n2C(c2ccccc2)c2ccccc2)cc1
InChIKey: QEZLCVHSYADGJW-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 689.79, ALogP 7.17, HBA 7, HBD 2, PSA 140.77, QED 0.09
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(Cc3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: MSPJLXKXYOLFRN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 603.14, ALogP 6.32, HBA 5, HBD 2, PSA 97.63, QED 0.16
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OCc1cccc2ccccc12)S(C)(=O)=O
InChIKey: KZQJBCOKANUZDL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 386.43, ALogP 3.72, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): CC(C)n1c(CCNS(=O)(=O)Cc2ccccc2)c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc21
InChIKey: UZXQZSFDFFKVEO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 555.1, ALogP 5.86, HBA 5, HBD 2, PSA 97.63, QED 0.23
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(Cc3ccc(Cl)c(Cl)c3)c3ccc(Cl)cc23)cc1
InChIKey: SXACDGKLKPLNLK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 672.03, ALogP 7.63, HBA 5, HBD 2, PSA 97.63, QED 0.13
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3Cl)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: BOGDEHWGMCLICQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 713.68, ALogP 8.57, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)O
InChIKey: PARSDXJAHBJTLT-PLNBEPJMSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1061.21
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IJSCGKNXGRMPHS-FHWLQOOXSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 0.26, HBA 5, HBD 4, PSA 144.49, QED 0.44
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccc(Cl)cc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: ZHHDCBLVPXBKBS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 713.68, ALogP 8.57, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3cccc(Cl)c3Cl)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: XYIFJJRIOLNKSU-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 748.13, ALogP 9.22, HBA 5, HBD 2, PSA 97.63, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1
InChIKey: XDQFGDRBMTXPFY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 322.34, ALogP 2.55, HBA 5, HBD 1, PSA 98.54, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: DSMUWKKTJBCHNY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.34, ALogP 2.45, HBA 7, HBD 1, PSA 141.68, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)O
InChIKey: WKNFSADCOXFTRX-MEYUZBJRSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.47, ALogP 0.06, HBA 5, HBD 4, PSA 144.49, QED 0.46
Compound (SMILES): N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PBVQWNDMFFCPIZ-ULQDDVLXSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 0.08, HBA 5, HBD 4, PSA 141.41, QED 0.5
Compound (SMILES): C#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DHZFLMFKNHLHJP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.33, ALogP 2.65, HBA 2, HBD 2, PSA 61.96, QED 0.44