lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c3c2)CC1
InChIKey: NZDKMYJOLQKUML-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: SOTHNRIRXPUQEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 417.47, ALogP 3.43, HBA 5, HBD 4, PSA 110.96, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1F)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: HOPYTUITHBXQSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 435.46, ALogP 3.57, HBA 5, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)Nc1c(F)cccc1F
InChIKey: MDHHYPFBVYJHPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.45, ALogP 3.71, HBA 5, HBD 4, PSA 110.96, QED 0.37
Compound (SMILES): Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: NEWXQDRWGLAOAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.79, ALogP 3.45, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1
InChIKey: ZRWNCIWVANTRGL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 339.4, ALogP 1.32, HBA 8, HBD 1, PSA 80.47, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1
InChIKey: ZOTNSCLLJKXGSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.46, ALogP 3.7, HBA 8, HBD 1, PSA 74.48, QED 0.5
Compound (SMILES): CCN(CC)Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: HGHDRKJHOUHEHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.46, ALogP 3.77, HBA 7, HBD 1, PSA 71.24, QED 0.53
Compound (SMILES): Clc1ccc2c(c1Nc1ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n1)OCO2
InChIKey: IVXGFXACZQBKSB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.98, ALogP 4.02, HBA 10, HBD 2, PSA 93.24, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(N(C)C)c3ccccc23)cc1
InChIKey: AGCZLPSWSLXJRK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 318.42, ALogP 4.2, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1ccc(C(=O)c2ccc(N(C)C)cc2)c2ccccc12
InChIKey: JQMVBTGXLWRZBN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.38, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)NC(C(=O)c1ccc3ccccc3c1)S2
InChIKey: XPBQTJKKSXHOFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 403.91, ALogP 4.39, HBA 4, HBD 1, PSA 63.24, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: DIKVXFLKJHUGJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.27, ALogP 3.59, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): O=C(CCc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: GHEXVRXCMQRNMA-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Agonist activity at Vibrio fischeri ES114 LuxR receptor by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.16, ALogP 1.66, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: MUCIWJFQZDAZJT-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 483.58, ALogP 3.86, HBA 7, HBD 2, PSA 89.62, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: INVHUHRMYZADBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.71, ALogP 4.24, HBA 4, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(cccc3C(=O)O)C2)c1
InChIKey: JFUVFUCRMGFVPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 514.94, ALogP 3.74, HBA 5, HBD 3, PSA 141.08, QED 0.45
Compound (SMILES): O=C(O)COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: NIPHPZHHUCNETC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.97, ALogP 3.5, HBA 6, HBD 3, PSA 150.31, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: FYIPIRTZBJMPOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.96, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1
InChIKey: UUADAIORLKKMNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.92, ALogP 4.18, HBA 4, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ILIWVAFIMXCJTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as reversal of N-alpha-methylhistamine-induced inhibition of forskolin-stimulated cAMP formation
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 430.53, ALogP 5.48, HBA 5, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cc(O)ccc2o1
InChIKey: OOGPSPVFDWHSGX-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 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1
InChIKey: OIBRXGCFFJNTAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 505.38, ALogP 4.69, HBA 4, HBD 2, PSA 103.78, QED 0.52
Compound (SMILES): Cc1c(Cl)ccc2c1CN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)CC2
InChIKey: XGTAJDCAGLGDJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 519.41, ALogP 5, HBA 4, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(C)cccc43)c2)c(C(=O)O)c1
InChIKey: YEBXBTNDAOBSJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(Br)cccc43)c2)c(C(=O)O)c1
InChIKey: IJPGVCVMSQNPSN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 513.37, ALogP 4.9, HBA 5, HBD 2, PSA 105.47, QED 0.4
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1
InChIKey: MYZSZLVGIKQBME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(C)ccc43)c2)c(C(=O)O)c1
InChIKey: NLCREHFHCSVZKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(Cl)ccc43)c2)c(C(=O)O)c1
InChIKey: LQDCBONSFOEGGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1
InChIKey: DTNIANXGKLQTIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc(-c2csc(N)n2)cc1
InChIKey: BGOWMSRXCRUANU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 2, PSA 74.49, QED 0.37
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(C)cc43)c2)c(C(=O)O)c1
InChIKey: PAVGCXGVGFDVPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c2)c(C(=O)O)c1
InChIKey: ATXPCFTUFHGWSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c2c1
InChIKey: JRLWCVYDISBEGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(C)c43)c2)c(C(=O)O)c1
InChIKey: FXLYHVGRUXFBDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1
InChIKey: UBVTVSINEVHYSY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.42, ALogP 4.22, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1
InChIKey: NCEXHVFUAONAAE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 468.56, ALogP 5.42, HBA 6, HBD 1, PSA 80.49, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)c(C)c2)o1
InChIKey: OBHNTFJGFUEQCQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.55, ALogP 5.58, HBA 6, HBD 1, PSA 84.15, QED 0.42
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2666 nM (pChEMBL 5.570000171661377)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1852 nM (pChEMBL 5.730000019073486)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCOCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: HTXVZFMUVDOMLN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 3795 nM (pChEMBL 5.420000076293945)
Descriptors: MW 604.58, ALogP 2.14, HBA 11, HBD 0, PSA 138.09, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NFPKLGKUZSGXBR-BHYWQNONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 587.76, ALogP 5.53, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): CSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: RZNILJFESMQPTO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to wild type CCR2
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 495.57, ALogP 2.38, HBA 6, HBD 5, PSA 108.28, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(Cl)c43)c2)c(C(=O)O)c1
InChIKey: XRYHLHMCGUJLKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1cccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c12
InChIKey: DHVJWXQNKUKRQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1C
InChIKey: LYXBTAXWNCLYLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 478.53, ALogP 4.45, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)c1
InChIKey: HQBVBZCJMBAXAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)c(C)c2)o1
InChIKey: HSCYIVKNKNXHIF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 495.63, ALogP 5.33, HBA 6, HBD 1, PSA 74.5, QED 0.39
Compound (SMILES): COc1c(Br)ccc2oc(COc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: KQIFSUSWYMDFOC-AREMUKBSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 602.5, ALogP 6.15, HBA 6, HBD 2, PSA 115.07, QED 0.22
Compound (SMILES): COc1ccccc1SC[C@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YDDMVPLLJTZTQL-LAABSITASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 728.81, ALogP 5.86, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1
InChIKey: PTUCPHGSAFOJAU-MGONOCMRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 818.01, ALogP 4.36, HBA 8, HBD 6, PSA 239.22, QED 0.08
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIKey: FLTYDFYSVZBKOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) using amodiaquine substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 424.46, ALogP 3.04, HBA 5, HBD 1, PSA 81.3, QED 0.51
Compound (SMILES): O=c1c2sccc2[nH]c(=S)n1-c1ccccc1
InChIKey: HTRUBLMPPVBOHG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 260.34, ALogP 3.11, HBA 4, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(Br)ccc3o2)c1
InChIKey: VNLPVWHRKKWDQB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.17, ALogP 4.53, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1
InChIKey: KUARAUXPEGUHNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)c3)c2c1
InChIKey: PUJGLMYFIYRHIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1C
InChIKey: RSMCCEMRGNFJPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.94, ALogP 4.8, HBA 6, HBD 2, PSA 114.7, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: IOSCQMWDOQVSFE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 29100 nM (pChEMBL 4.535999774932861)
Descriptors: MW 457.53, ALogP 2.85, HBA 6, HBD 0, PSA 90.71, QED 0.66
Compound (SMILES): CCCCNc1nccc2[nH]c3ccccc3c12
InChIKey: IXKMSVHWGUFUOT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 239.32, ALogP 3.93, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3[C@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: RJSKOAOWDAMMHR-FYYLOGMGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 448.52, ALogP 3.28, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@]3(CC(=O)NO)C[C@@H](C)N[C@@H](C)C3)cc2)c2ccccc2n1
InChIKey: OBBSDCUMPDPHQF-BEEZEEGUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS4
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 476.58, ALogP 3.65, HBA 6, HBD 4, PSA 112.58, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)nnc2c1
InChIKey: GURGQFBRXVKIQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.44, ALogP 3.07, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: HJNKYGBTSGQBDU-HOCLYGCPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 expressed in Escherichia coli using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate by fluorescence spectrophotometric method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.45, ALogP 1.35, HBA 6, HBD 2, PSA 89.01, QED 0.54
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Cl)ccc4[nH]3)CC2)c2ccccc21
InChIKey: ZMIPLTFCRFYPCJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to NPY Y4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 3.88, HBA 4, HBD 1, PSA 58.22, QED 0.67
Compound (SMILES): Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1
InChIKey: QCQXOITVFPKAFQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.37, ALogP 2.2, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIKey: TWWWKARYNOLSAO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.34, ALogP 1.8, HBA 7, HBD 2, PSA 136.87, QED 0.24
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2ccncc2c1
InChIKey: VAGUQCZJQQNYIR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 302.38, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c2ccccc21
InChIKey: GOSQWFMKXKORBV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to NPY Y4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.36, ALogP 4.25, HBA 4, HBD 1, PSA 58.22, QED 0.63
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(-c5ccccc5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: XWIYQJNKTWPXSF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to NPY Y4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.9, HBA 4, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): COCC(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: DDNDFDDGMCJGHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 469.57, ALogP 2.61, HBA 9, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2ccncc2c1
InChIKey: IYCITBYBDPSBBJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.59, ALogP 5.21, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): COC(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: HEZGTATZCDHJOU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to NPY Y4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 3.02, HBA 6, HBD 1, PSA 84.52, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: ALSCJHCBHMRCIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by cell-based HTRF assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 371.43, ALogP 4.94, HBA 6, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: BOLNQVYXWUWJJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 507.63, ALogP 5.81, HBA 5, HBD 0, PSA 36.02, QED 0.31
Compound (SMILES): CCC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: RHRXILJKQSDOMT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 521.65, ALogP 6.2, HBA 5, HBD 0, PSA 36.02, QED 0.27
Compound (SMILES): CC(C)C(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HNQYTVPEOUBBMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 535.68, ALogP 6.44, HBA 5, HBD 0, PSA 36.02, QED 0.25
Compound (SMILES): O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1
InChIKey: YPFWNRLSYPAVJB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 278.27, ALogP 2.18, HBA 5, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1
InChIKey: WIGOHQYSKWOHPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIKey: MEAAOFZWWUBRSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)[C@@H](C)C3)cccc2n1
InChIKey: DZBLKVHBOHYUNY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)[C@H](C)C3)cccc2n1
InChIKey: DZBLKVHBOHYUNY-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: GYILVHHTCYNIOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 436.49, ALogP 3.38, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C(=O)O
InChIKey: FHGXQWVKVRXZHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): C=CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: ABVNRCMHGLYMGT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 519.64, ALogP 5.97, HBA 5, HBD 0, PSA 36.02, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: GWNFCSRTGYOXOM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 583.72, ALogP 7.03, HBA 5, HBD 0, PSA 36.02, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HMGVPHBFARTUCU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 597.75, ALogP 7.42, HBA 5, HBD 0, PSA 36.02, QED 0.14
Compound (SMILES): O=C(CCCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: QQNVIMGZEUSMBJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 611.78, ALogP 7.81, HBA 5, HBD 0, PSA 36.02, QED 0.13
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RJGAPHDYUGIZDB-NDEPHWFRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 465.59, ALogP 4.71, HBA 4, HBD 1, PSA 29.95, QED 0.47
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RJGAPHDYUGIZDB-MUUNZHRXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 465.59, ALogP 4.71, HBA 4, HBD 1, PSA 29.95, QED 0.47
Compound (SMILES): CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UGEKBRAUIATXBS-PMERELPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 507.63, ALogP 5.29, HBA 5, HBD 0, PSA 36.02, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2c(N)noc2c1
InChIKey: BGLPZSPBYFJHQQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.56, ALogP 4.39, HBA 6, HBD 2, PSA 87.63, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UEWLDVUSFNQXKA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.47, ALogP 4.16, HBA 4, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3C)cccc2n1
InChIKey: MSFUUIPBIBJYNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3C[C@H]4C[C@@H]3CN4CCc3ccc4c(c3)NC(=O)CO4)cccc2n1
InChIKey: QQZCBFBISXKVSQ-RTBURBONSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.51, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1
InChIKey: CTUZKIUJWYPNFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1
InChIKey: FRFBWAJTOSLKJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCN3CCn4c(cc5ccccc54)C3=O)CC2)c1
InChIKey: MHGRSFGKSQVLIY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.57, HBA 5, HBD 0, PSA 55.51, QED 0.56
Compound (SMILES): O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: XLZXIDKEIKKBGP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 4315 nM (pChEMBL 5.369999885559082)
Descriptors: MW 471.43, ALogP 5.01, HBA 4, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DGKURWUVIVQHCD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 0.105 nM (pChEMBL 9.979999542236328)
Descriptors: MW 471.43, ALogP 5.01, HBA 4, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: DIJKUIXRAWOVGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 391.52, ALogP 4.07, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): CCC1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: UKWYEWZXFXMQQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 257.3, ALogP 1.29, HBA 4, HBD 3, PSA 96.69, QED 0.75
Compound (SMILES): CC(C)C1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: ZJHFDJUWFUBLEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 271.32, ALogP 1.54, HBA 4, HBD 3, PSA 96.69, QED 0.77
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(C2CCC2)CNC3=O)n1
InChIKey: RVVCPHMRJJSUNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 283.34, ALogP 1.68, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: DENIPLMYQYHPPA-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.31, ALogP 2.84, HBA 8, HBD 1, PSA 111.14, QED 0.45
Compound (SMILES): N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: CWRTWFWDDAJOMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 313.32, ALogP 2.8, HBA 7, HBD 1, PSA 91.79, QED 0.63
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4cccnc4c3)CC2)c1Cl
InChIKey: FUOMYSOASQSWCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.38, ALogP 5.52, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(CCC(F)(F)F)CNC3=O)n1
InChIKey: HOLYMSXFIGUWKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.29, ALogP 2.22, HBA 4, HBD 3, PSA 96.69, QED 0.81
Compound (SMILES): CN1CCC(C#N)(c2ccccc2)CC1
InChIKey: ZLFQTZYFXYOGLS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 200.28, ALogP 2.17, HBA 2, HBD 0, PSA 27.03, QED 0.69
Compound (SMILES): C=CCN1CCC(C#N)(c2ccccc2)CC1
InChIKey: UOAOOCKNAFDOJC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 226.32, ALogP 2.73, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: RVUVWWRSIWGIQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 392.47, ALogP 4.87, HBA 6, HBD 2, PSA 81.65, QED 0.42
Compound (SMILES): C=C(C)CN1CCC(C#N)(c2ccccc2)CC1
InChIKey: LUZOXVOSNJFBRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 240.35, ALogP 3.12, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): N#CC1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: AUBONLVMDCVPQE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 276.38, ALogP 3.74, HBA 2, HBD 0, PSA 27.03, QED 0.85
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCCc2ccccc2)CC1
InChIKey: IJFBHUIFPTXRGV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 318.46, ALogP 4.57, HBA 2, HBD 0, PSA 27.03, QED 0.73