lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1
InChIKey: UNFZPHVBNJIVHW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.36, ALogP 2.01, HBA 6, HBD 2, PSA 83.33, QED 0.65
Compound (SMILES): CC(Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: JQUVGLLRFOSZIX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.4, ALogP 3.18, HBA 5, HBD 2, PSA 70.44, QED 0.65
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIKey: VXFJHTLURWORGX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.43, ALogP 2.8, HBA 6, HBD 2, PSA 79.67, QED 0.45
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1
InChIKey: PLHTVUFOHHOCSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 441.49, ALogP 3.71, HBA 7, HBD 0, PSA 84.51, QED 0.35
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(-c3ccc(Cl)s3)s2)C1
InChIKey: NMADZMIBEVCFDZ-XLCPLWEUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 577.2, ALogP 5.18, HBA 7, HBD 1, PSA 82.61, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccccc1OC
InChIKey: XLYUKWSGXILQAP-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: KIAPWMKFHIKQOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.26, ALogP 2.86, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)N1CCc2[nH]c(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIKey: AEYSTYZWRSZGKX-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: IPJGLCUEWOQEBK-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: KXCHWLYWUDXJHT-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): CCn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: MUAHQHUWEQEAFJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 416.39, ALogP 3.04, HBA 4, HBD 1, PSA 64.15, QED 0.76
Compound (SMILES): CCn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: WTPYZVMLKJBWRZ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 416.39, ALogP 3.04, HBA 4, HBD 1, PSA 64.15, QED 0.76
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetric assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CC(C)Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: GDBZCOXYJZNNER-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 444.45, ALogP 3.68, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): CC(C)Cn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: IEVRTWAYWAATLW-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 444.45, ALogP 3.68, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)n2Cc2ccc(F)cc2)C1)Cc1cc(F)ccc1F
InChIKey: GQNLLQYFQGLDRV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 496.46, ALogP 4.21, HBA 4, HBD 1, PSA 64.15, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C(F)(F)F)n(Cc3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F
InChIKey: PJMGMEOPUAQDQC-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 496.45, ALogP 4.21, HBA 4, HBD 1, PSA 64.15, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCc2[nH]c(-c3ccccc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: ASHAXWQREVVSNC-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 396.44, ALogP 3.2, HBA 3, HBD 2, PSA 75.01, QED 0.7
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: XHUGUKWVDHDLQP-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): CC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: UWNIAWGZJAJVMQ-HCCKASOXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 434.38, ALogP 3.26, HBA 4, HBD 1, PSA 64.15, QED 0.59
Compound (SMILES): CCC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LYBMCJPGVRWSJK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.41, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.56
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2(C)C
InChIKey: PLSYXABTXUQMPK-LLVKDONJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.41, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.58
Compound (SMILES): Cn1cnc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C(F)(F)F
InChIKey: OXAWPPBELKHOLO-YQDUUYOCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.36, ALogP 2.79, HBA 4, HBD 1, PSA 64.15, QED 0.61
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C1CC1
InChIKey: PAHQIDQIWNHKDU-ISGGMURCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.42, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.55
Compound (SMILES): CC1c2nc(C(C)(C)C)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: WQRYRLFGYZCEOY-TYZXPVIJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 422.5, ALogP 3.54, HBA 4, HBD 1, PSA 64.15, QED 0.77
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccccc1
InChIKey: WPHMUXWMCFNMCS-UJONTBEJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.48, ALogP 4.48, HBA 4, HBD 1, PSA 64.15, QED 0.39
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccc(F)cc1
InChIKey: SHXFVDFLOALCAW-UJONTBEJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.47, ALogP 4.62, HBA 4, HBD 1, PSA 64.15, QED 0.38
Compound (SMILES): CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIKey: PSOVNZZNOMJUBI-UHFFFAOYSA-N
Target: Ryanodine receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q24498
Assay: Activation of Drosophila melanogaster ryanodine receptor assessed as induction of calcium mobilization
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 483.15, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.58
Compound (SMILES): O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: OUDJMDZZHKVBNB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 313.27, ALogP 2.12, HBA 6, HBD 1, PSA 107.49, QED 0.57
Compound (SMILES): CCCN[C@@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-SSDOTTSWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of P2Y12 receptor in human platelet assessed as reduction in ADP-induced VASP phosphorylation by flow cytometry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
InChIKey: VTTRFTSEAVQHSR-MAUKXSAKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.4, ALogP 4.09, HBA 5, HBD 1, PSA 67.17, QED 0.75
Compound (SMILES): COc1ccc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1
InChIKey: SRISCUOQTDYYHZ-PKOBYXMFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1ccc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2c1
InChIKey: DIVLZGMOXGKIOU-QFBILLFUSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCc1ccccc1
InChIKey: VUQMYHHPJSYQNN-XUZZJYLKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 5.66, HBA 5, HBD 1, PSA 67.17, QED 0.42
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCN1CCOCC1
InChIKey: SIMNHPGTUXYIRW-NZQKXSOJSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.79, HBA 7, HBD 1, PSA 79.64, QED 0.57
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCN1CCOCC1
InChIKey: YAOFOVYWIFNOKW-XUZZJYLKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.56, ALogP 4.18, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCc1cccnc1
InChIKey: OWLHVXVPQWFVKL-WIOPSUGQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.54, ALogP 5.49, HBA 6, HBD 1, PSA 80.06, QED 0.34
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCc1cccnc1
InChIKey: NDZOHKAXFDFNIC-WIOPSUGQSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.54, ALogP 5.49, HBA 6, HBD 1, PSA 80.06, QED 0.34
Compound (SMILES): COCCOc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
InChIKey: HUVCXVMEQIZCIY-FXAWDEMLSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 389.46, ALogP 4.11, HBA 6, HBD 1, PSA 76.4, QED 0.58
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: NHWFEYYJOLZGNB-XUZZJYLKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.56, ALogP 4.18, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: YSFGCARYACLFDS-WIOPSUGQSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.61, ALogP 4.1, HBA 7, HBD 1, PSA 73.65, QED 0.47
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OC1CCN(C)CC1
InChIKey: QBOYVPOZZYKQRT-NZQKXSOJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.56, HBA 6, HBD 1, PSA 70.41, QED 0.62
Compound (SMILES): N#Cc1cnc2ccc(-c3cccc(CN4CCOCC4)c3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZSFBXECHPWLXOZ-LITSAYRRSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): N#Cc1cnc2ccc(-c3ccc(CN)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: XZLGYNGUWUQCLQ-WIOPSUGQSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.49, ALogP 5.2, HBA 4, HBD 2, PSA 74.73, QED 0.49
Compound (SMILES): N#Cc1cnc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: IJICIGXZTZGSSZ-LITSAYRRSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): N#Cc1cnc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: VIGFESXSWDXMJU-LMSSTIIKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of c-fms/Tie2 chimeric receptor transfected in 3T3 cell assessed as autophosphorylation activity
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c12
InChIKey: VLTNUYNTYZRWQD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 481.36, ALogP 6.15, HBA 5, HBD 3, PSA 106.07, QED 0.3
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: LSVIBAPJYUUVJJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.36, ALogP 5.13, HBA 5, HBD 3, PSA 106.07, QED 0.43
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)c12
InChIKey: BTAQQMMTAQWGCF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.8, ALogP 5.79, HBA 5, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): COc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1F
InChIKey: UQIQXCRYYCAMIP-WDYNHAJCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3R
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 585.21, ALogP 5.55, HBA 5, HBD 1, PSA 48.05, QED 0.42
Compound (SMILES): COc1c(O)ccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: NGVIJPSZRGAUGY-AGILITTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.48, ALogP 2.91, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: WZBKUESQVZMMIH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.56, ALogP 4.23, HBA 5, HBD 0, PSA 54.9, QED 0.57
Compound (SMILES): CCN1C(=O)COc2ccc(CC3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: AVSPJTOPUUMEGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.59, ALogP 4.62, HBA 5, HBD 0, PSA 54.9, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C(C)C)C(=O)CO5)CC3)cccc2n1
InChIKey: JWONPKLHXBYJHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 473.62, ALogP 5.01, HBA 5, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: JXYPPXBLBAOPFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.52, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: UDXAWWYJIGJLRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 446.55, ALogP 3.1, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: INTNFBLOCHQCER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.58, ALogP 3.49, HBA 6, HBD 0, PSA 58.14, QED 0.54
Compound (SMILES): CCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: VIFANYIGAFDRKU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.61, ALogP 3.88, HBA 6, HBD 0, PSA 58.14, QED 0.49
Compound (SMILES): CCCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: GHBSODKXXQMXAV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.63, ALogP 4.27, HBA 6, HBD 0, PSA 58.14, QED 0.45
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(Cc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: IBOXMUIHNFMJTF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.65, ALogP 4.67, HBA 6, HBD 0, PSA 58.14, QED 0.34
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CCc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: PNQPSLZAXAGIOD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 536.68, ALogP 4.71, HBA 6, HBD 0, PSA 58.14, QED 0.31
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(F)c5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: NHWFUZYIOHEXGN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: ORRRWUZIONHTFN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)c(F)c21
InChIKey: IVTUNYRYCDBVQH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 478.57, ALogP 3.62, HBA 6, HBD 0, PSA 58.14, QED 0.52
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12
InChIKey: ACCULLWIBRVLMN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.88, ALogP 4.44, HBA 3, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: HELZIKAUHCHWMC-WQLSENKSSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 2.65, HBA 7, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccco1
InChIKey: KDQLWCWVKPPGQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.33, ALogP 2.21, HBA 6, HBD 2, PSA 83.58, QED 0.65
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of Opioid receptor mu 1
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(F)cc4c2C[C@@]3(O)[C@H]1C5
InChIKey: TUMHJCRNWJSMQK-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.43, ALogP 2.93, HBA 4, HBD 3, PSA 68.72, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1
InChIKey: UNFZPHVBNJIVHW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.36, ALogP 2.01, HBA 6, HBD 2, PSA 83.33, QED 0.65
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIKey: VXFJHTLURWORGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 356.43, ALogP 2.8, HBA 6, HBD 2, PSA 79.67, QED 0.45
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1
InChIKey: PLHTVUFOHHOCSF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.49, ALogP 3.71, HBA 7, HBD 0, PSA 84.51, QED 0.35
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(-c3ccc(Cl)s3)s2)C1
InChIKey: NMADZMIBEVCFDZ-XLCPLWEUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 577.2, ALogP 5.18, HBA 7, HBD 1, PSA 82.61, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccccc1OC
InChIKey: XLYUKWSGXILQAP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: KIAPWMKFHIKQOZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.26, ALogP 2.86, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetric assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: IWWRTALIWLJHPL-JLOHTSLTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.39, ALogP 3.12, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): CCC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LYBMCJPGVRWSJK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.41, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.56
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C1CC1
InChIKey: PAHQIDQIWNHKDU-ISGGMURCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.42, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.55
Compound (SMILES): CC1c2nc(C(C)(C)C)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: WQRYRLFGYZCEOY-TYZXPVIJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 422.5, ALogP 3.54, HBA 4, HBD 1, PSA 64.15, QED 0.77
Compound (SMILES): CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIKey: PSOVNZZNOMJUBI-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: B0LPN4
Assay: Activation of ryanodine receptor 2 in rat PC12 cells assessed as induction of calcium mobilization
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.15, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.58
Compound (SMILES): O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: OUDJMDZZHKVBNB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.27, ALogP 2.12, HBA 6, HBD 1, PSA 107.49, QED 0.57
Compound (SMILES): CCCN[C@@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-SSDOTTSWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPV8
Assay: Antagonist activity at human P2Y13R expressed in HEK293 cells assessed as inhibition of 2MeSADP-induced cAMP production preincubated for 0.5 hrs followed by 2MeSADP stimulation by cAMP-glo assay
Measurement: IC50 = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
InChIKey: VTTRFTSEAVQHSR-MAUKXSAKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.4, ALogP 4.09, HBA 5, HBD 1, PSA 67.17, QED 0.75
Compound (SMILES): COc1ccc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1
InChIKey: SRISCUOQTDYYHZ-PKOBYXMFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1ccc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2c1
InChIKey: DIVLZGMOXGKIOU-QFBILLFUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCc1ccccc1
InChIKey: VUQMYHHPJSYQNN-XUZZJYLKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.5, ALogP 5.66, HBA 5, HBD 1, PSA 67.17, QED 0.42
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCN1CCOCC1
InChIKey: SIMNHPGTUXYIRW-NZQKXSOJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.79, HBA 7, HBD 1, PSA 79.64, QED 0.57
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCN1CCOCC1
InChIKey: YAOFOVYWIFNOKW-XUZZJYLKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 458.56, ALogP 4.18, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCc1cccnc1
InChIKey: OWLHVXVPQWFVKL-WIOPSUGQSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.54, ALogP 5.49, HBA 6, HBD 1, PSA 80.06, QED 0.34
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCc1cccnc1
InChIKey: NDZOHKAXFDFNIC-WIOPSUGQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 450.54, ALogP 5.49, HBA 6, HBD 1, PSA 80.06, QED 0.34
Compound (SMILES): COCCOc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
InChIKey: HUVCXVMEQIZCIY-FXAWDEMLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.46, ALogP 4.11, HBA 6, HBD 1, PSA 76.4, QED 0.58
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: NHWFEYYJOLZGNB-XUZZJYLKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 458.56, ALogP 4.18, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: YSFGCARYACLFDS-WIOPSUGQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.61, ALogP 4.1, HBA 7, HBD 1, PSA 73.65, QED 0.47
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OC1CCN(C)CC1
InChIKey: QBOYVPOZZYKQRT-NZQKXSOJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.56, HBA 6, HBD 1, PSA 70.41, QED 0.62
Compound (SMILES): N#Cc1cnc2ccc(-c3cccc(CN4CCOCC4)c3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZSFBXECHPWLXOZ-LITSAYRRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): N#Cc1cnc2ccc(-c3ccc(CN)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: XZLGYNGUWUQCLQ-WIOPSUGQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.49, ALogP 5.2, HBA 4, HBD 2, PSA 74.73, QED 0.49
Compound (SMILES): N#Cc1cnc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: IJICIGXZTZGSSZ-LITSAYRRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): N#Cc1cnc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: VIGFESXSWDXMJU-LMSSTIIKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human Akt3
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c12
InChIKey: VLTNUYNTYZRWQD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 481.36, ALogP 6.15, HBA 5, HBD 3, PSA 106.07, QED 0.3
Compound (SMILES): COc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1F
InChIKey: UQIQXCRYYCAMIP-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC5R
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 585.21, ALogP 5.55, HBA 5, HBD 1, PSA 48.05, QED 0.42
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: UDXAWWYJIGJLRA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.55, ALogP 3.1, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: INTNFBLOCHQCER-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 460.58, ALogP 3.49, HBA 6, HBD 0, PSA 58.14, QED 0.54
Compound (SMILES): CCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: VIFANYIGAFDRKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 474.61, ALogP 3.88, HBA 6, HBD 0, PSA 58.14, QED 0.49
Compound (SMILES): CCCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: GHBSODKXXQMXAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 488.63, ALogP 4.27, HBA 6, HBD 0, PSA 58.14, QED 0.45
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(Cc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: IBOXMUIHNFMJTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 522.65, ALogP 4.67, HBA 6, HBD 0, PSA 58.14, QED 0.34
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CCc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: PNQPSLZAXAGIOD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 536.68, ALogP 4.71, HBA 6, HBD 0, PSA 58.14, QED 0.31
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(F)c5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: NHWFUZYIOHEXGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: ORRRWUZIONHTFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)c(F)c21
InChIKey: IVTUNYRYCDBVQH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 478.57, ALogP 3.62, HBA 6, HBD 0, PSA 58.14, QED 0.52
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: HELZIKAUHCHWMC-WQLSENKSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 367.43, ALogP 2.65, HBA 7, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of Opioid receptor kappa 1
Measurement: Ki = 4467 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1
InChIKey: UNFZPHVBNJIVHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.36, ALogP 2.01, HBA 6, HBD 2, PSA 83.33, QED 0.65
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIKey: VXFJHTLURWORGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 2.8, HBA 6, HBD 2, PSA 79.67, QED 0.45
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(-c3ccc(Cl)s3)s2)C1
InChIKey: NMADZMIBEVCFDZ-XLCPLWEUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 577.2, ALogP 5.18, HBA 7, HBD 1, PSA 82.61, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccccc1OC
InChIKey: XLYUKWSGXILQAP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: KIAPWMKFHIKQOZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.26, ALogP 2.86, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetric assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29