lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CC[C@@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: RXEIDFSWABFHSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.39, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: DFDOLOVKMMATDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 311.42, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Clc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: CVKXGRRJHJHUFY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 315.84, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1ccccc1CN1CCOC(CCc2ccccc2)C1
InChIKey: VUQABHBLIKWWTH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 295.43, ALogP 3.83, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): FC(F)(F)Oc1cccc(CN2CCOC(CCc3ccccc3)C2)c1
InChIKey: SWKZUWTWIPDNFN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.39, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Fc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: JZZPOYFHLLGSFY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 299.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): c1ccc(CCC2CN(Cc3ccccc3)CCO2)cc1
InChIKey: ANEUXKZKVJFTOX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.4, ALogP 3.52, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Fc1cccc(F)c1CN1CCOC(CCc2ccccc2)C1
InChIKey: HDNMIRYVRHVDRQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 317.38, ALogP 3.8, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: RXEIDFSWABFHSZ-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.4, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: PSDFKKSPYSFZKR-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 297.4, ALogP 3.23, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: CVKXGRRJHJHUFY-LJQANCHMSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 5 DRD5 (Human), Confirmatory Assay.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.84, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: JDEDSYACCNIRFX-UHFFFAOYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.36, ALogP 1.77, HBA 5, HBD 4, PSA 124.86, QED 0.57
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: VLHCBXFJXATDOK-NSHDSACASA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.45, ALogP 0.73, HBA 7, HBD 6, PSA 191.26, QED 0.28
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: NDBHIBYSTUVPRS-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.25
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)NCCCC(=O)O)s3)cc2c(=O)[nH]1
InChIKey: LBARNPDPBYSBEF-UHFFFAOYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 1.66, HBA 6, HBD 5, PSA 153.96, QED 0.34
Compound (SMILES): CCC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O
InChIKey: VQICARSCVQQGJK-ZDUSSCGKSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 2.05, HBA 6, HBD 5, PSA 153.96, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: WBHRHYBKOQUDSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.48, ALogP 5.19, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: TUSRERUKXUPBRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.37, ALogP 4.91, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)c1
InChIKey: QTWYHVZMLOYEJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 439.27, ALogP 4.65, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: JYGNHKASLKGALM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 404.38, ALogP 3.62, HBA 5, HBD 3, PSA 113.96, QED 0.6
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)c(F)c2)c1
InChIKey: NLRPQUKGZAIETL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.36, ALogP 5.05, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(N)=O)c2)cc1
InChIKey: VEFONVHVJDDMMN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.49, ALogP 4.59, HBA 3, HBD 3, PSA 101.29, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: DLWLWMCCGRKQJV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 430.5, ALogP 5.12, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIKey: FPIGUABINNVQAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 444.53, ALogP 5.51, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): Cc1c(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cccc1C(=O)O
InChIKey: CFMBCSJMPLNAPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 430.5, ALogP 5.5, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: NQTARZJORXXDGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cc(C(=O)O)ccc2F)cc1
InChIKey: UACVXKJQZHLBSB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 434.47, ALogP 5.33, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIKey: TUCBMPCHOGAYJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.92, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O
InChIKey: HYEZSXAYSUJOCJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.5, ALogP 5.5, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)O
InChIKey: YWGAXYKSJZMNOV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: CWYXAKQSDNOGEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 450.92, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)c(C(=O)O)c2)cc1
InChIKey: SVYUAFUWPNVZBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 495.37, ALogP 5.95, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: RXGNMJMSYCSRAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 450.92, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: VEDWUOLNZCDPKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.92, ALogP 5.84, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: NGPVBEGYGDKDJE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Activity at TGR5 in human NCI-H716 cells assessed as effect on intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2n1)NC1CCCCC1
InChIKey: ZWDOCPOQXVFFAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 259.31, ALogP 2.41, HBA 3, HBD 3, PSA 82.7, QED 0.77
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2cnc3[nH]ccc3n2)CC1
InChIKey: OENWWNDSTLBVIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 302.34, ALogP 1.09, HBA 4, HBD 3, PSA 103.01, QED 0.77
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2n1)NC1CCCN(CC(F)(F)F)C1
InChIKey: UYLBPGPLLQBJGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 342.33, ALogP 2.11, HBA 4, HBD 3, PSA 85.94, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)Nc2cnc3[nH]ccc3n2)CC1
InChIKey: APGTVHPARWDUFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75
Compound (SMILES): CC(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: IEYUFXZBABQSID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 302.34, ALogP 1.09, HBA 4, HBD 3, PSA 103.01, QED 0.77
Compound (SMILES): N#CCC(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: WXTLDISZUZFBBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 327.35, ALogP 0.98, HBA 5, HBD 3, PSA 126.8, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: ZNUDIRQIKWXZKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: ZNUDIRQIKWXZKY-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: SBOHKFPSDBFHCW-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.45, ALogP 1.28, HBA 5, HBD 3, PSA 120.08, QED 0.74
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: UTTDMGAEOAWZGU-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 380.47, ALogP 1.53, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: NTPSGWBTLNGXPM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.5, ALogP 1.92, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: MPRVKQCCPMDUCZ-STQMWFEESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 394.5, ALogP 1.78, HBA 5, HBD 3, PSA 120.08, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VNDHJWSNDHLJRC-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 372.45, ALogP 1.86, HBA 6, HBD 2, PSA 103.87, QED 0.72
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: WFOJKBCSVXKTOA-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01046 nM (pChEMBL 10.979999542236328)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: MAZJNLNOQXQFPU-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 428.56, ALogP 3.27, HBA 6, HBD 2, PSA 103.87, QED 0.65
Compound (SMILES): N#CCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: PLRGDPPEBDGPBL-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.46, ALogP 1.75, HBA 7, HBD 2, PSA 127.66, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: AEYKDHHKLLLVCG-HOTGVXAUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.56, ALogP 3.13, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: GLYUNTYKVSBASO-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VFFDONNNTMZBAM-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 388.46, ALogP 0.83, HBA 8, HBD 3, PSA 142.78, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2[nH]c(=O)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: HPYIEWCWRQCQOL-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.44, ALogP 0.54, HBA 7, HBD 3, PSA 136.73, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: MNLRALLJFYLNRI-KGLIPLIRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.56, ALogP 1.43, HBA 9, HBD 4, PSA 149.02, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC[C@@H](O)C3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: SLZJYSDUTDXKHL-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.55, ALogP 0.82, HBA 9, HBD 3, PSA 140.23, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCOCC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: ONAPNRXZQWBOTL-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.55, ALogP 1.09, HBA 9, HBD 2, PSA 129.23, QED 0.58
Compound (SMILES): CN1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1
InChIKey: JRWRRAPGXSPUQD-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 471.59, ALogP 1, HBA 9, HBD 2, PSA 123.24, QED 0.56
Compound (SMILES): Cl[Se]c1ccccc1
InChIKey: WJCXADMLESSGRI-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 191.52
Compound (SMILES): Br[Se]c1ccccc1
InChIKey: LCEFEIBEOBPPSJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase GLP (951 to 1235 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 235.97
Compound (SMILES): O[Se]c1ccccc1
InChIKey: KUVIBICSCQYQOE-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 173.07
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O
InChIKey: XKVNBCMGEUDKNP-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGM1 (unknown origin) by enzymatic assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 463.39, ALogP 3.69, HBA 6, HBD 3, PSA 120.77, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: OTIZXEVJWJRNLB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of pyruvate kinase PKM2 in human A549 cells
Measurement: AC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 502.6, ALogP 4.01, HBA 6, HBD 1, PSA 91.84, QED 0.43
Compound (SMILES): Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C
InChIKey: PRNXOFBDXNTIFG-FQEVSTJZSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.51, ALogP 2.12, HBA 9, HBD 2, PSA 122.45, QED 0.55
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: RZBCPMYJIARMGV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 649.63, ALogP 5.66, HBA 10, HBD 3, PSA 161.86, QED 0.16
Compound (SMILES): COC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
InChIKey: YPPFWRWCZNXINO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) by NADH competition assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 335.28, ALogP 4.35, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc3ccccc3n2CC(=O)NN)o1
InChIKey: ZZCBCARUXQQBOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.29, ALogP 1.59, HBA 5, HBD 2, PSA 86.08, QED 0.43
Compound (SMILES): NNC(=O)Cn1c(-c2ccc(CNc3ccncc3)o2)nc2ccccc21
InChIKey: GRGQKPUSPPAJKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.39, ALogP 2.29, HBA 7, HBD 3, PSA 111, QED 0.28
Compound (SMILES): Nn1c(Cn2c(-c3ccco3)nc3ccccc32)n[nH]c1=S
InChIKey: IFYGHFFHFVSPSP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 312.36, ALogP 2.31, HBA 7, HBD 2, PSA 90.59, QED 0.45
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CC2CC2)c1=O
InChIKey: RVRHQHDKALSKLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 333.43, ALogP 3.51, HBA 4, HBD 0, PSA 49.03, QED 0.86
Compound (SMILES): O=c1c(Cl)c(N2CCC(c3ccccc3)CC2)ccn1CC1CC1
InChIKey: XTKQMUCOLYVCST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: [35S]GTPγS Binding Assay: Measurement of mGluR2 positive allosteric modulatory activity of test compounds in membranes containing human mGluR2 was performed using frozen membranes that were thawed and briefly homogenized prior to pre-incubation in 96-well microplates (15 μg/assay well, 30 minutes, 30° C.) in assay buffer (50 mM HEPES pH 7.4, 100 mM NaCl, 3 mM MgCl2, 50 μM GDP, 10 μg/ml saponin,) with increasing concentrations of positive allosteric modulator (from 0.3 nM to 50 μM) and either a minimal pre-determined concentration of glutamate (PAM assay), or no added glutamate. For the PAM assay, membranes were pre-incubated with glutamate at EC25 concentration, i.e. a concentration that gives 25% of the maximal response glutamate, and is in accordance to published data (Pin et al. (1999) Eur. J. Pharmacol. 375:277-294). After addition of [35S]GTPγS (0.1 nM, f.c.) to achieve a total reaction volume of 200 μl, microplates were shaken briefly and further incubated to allow [35S]GTPγS incorporation on activation (30 minutes, 30° C.). The reaction was stopped by rapid vacuum filtration over glass-fibre filter plates (Unifilter 96-well GF/B filter plates, Perkin-Elmer, Downers Grove, USA) microplate using a 96-well plate cell harvester (Filtermate, Perkin-Elmer, USA), and then by washing three times with 300 μl of ice-cold wash buffer (Na2PO4.2H2O 10 mM, NaH2PO4.H2O 10 mM, pH=7.4).
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 342.87, ALogP 4.3, HBA 3, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): O=c1c(C(F)(F)F)c(N2CCC(c3ccccc3)CC2)ccn1CC1CC1
InChIKey: UTDUPZRTTJVHAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: [35S]GTPγS Binding Assay: Measurement of mGluR2 positive allosteric modulatory activity of test compounds in membranes containing human mGluR2 was performed using frozen membranes that were thawed and briefly homogenized prior to pre-incubation in 96-well microplates (15 μg/assay well, 30 minutes, 30° C.) in assay buffer (50 mM HEPES pH 7.4, 100 mM NaCl, 3 mM MgCl2, 50 μM GDP, 10 μg/ml saponin,) with increasing concentrations of positive allosteric modulator (from 0.3 nM to 50 μM) and either a minimal pre-determined concentration of glutamate (PAM assay), or no added glutamate. For the PAM assay, membranes were pre-incubated with glutamate at EC25 concentration, i.e. a concentration that gives 25% of the maximal response glutamate, and is in accordance to published data (Pin et al. (1999) Eur. J. Pharmacol. 375:277-294). After addition of [35S]GTPγS (0.1 nM, f.c.) to achieve a total reaction volume of 200 μl, microplates were shaken briefly and further incubated to allow [35S]GTPγS incorporation on activation (30 minutes, 30° C.). The reaction was stopped by rapid vacuum filtration over glass-fibre filter plates (Unifilter 96-well GF/B filter plates, Perkin-Elmer, Downers Grove, USA) microplate using a 96-well plate cell harvester (Filtermate, Perkin-Elmer, USA), and then by washing three times with 300 μl of ice-cold wash buffer (Na2PO4.2H2O 10 mM, NaH2PO4.H2O 10 mM, pH=7.4).
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 376.42, ALogP 4.66, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChIKey: HYOGJHCDLQSAHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation at human mGlu2 receptor L639A mutant expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins by scintillation counting method
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 344.89, ALogP 4.69, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): O=c1oc2ccccc2n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: CRQMQCDWCBHDSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 90.33 nM (pChEMBL 7.039999961853027)
Descriptors: MW 351.45, ALogP 3.2, HBA 5, HBD 0, PSA 41.62, QED 0.64
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(Br)cc12
InChIKey: NBQXIBXQMPJZBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.48
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCc2c(C(C)C)c(=O)n(-c3ccccc3)n2C)cc1
InChIKey: OFLQTENRXBJVPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in presence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.58, ALogP 5.34, HBA 5, HBD 0, PSA 53.23, QED 0.45
Compound (SMILES): CC(C)c1c(COC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)n(C)n(-c2ccccc2)c1=O
InChIKey: TYDJUENTMIDQHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in presence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 524.45, ALogP 6.64, HBA 6, HBD 1, PSA 65.26, QED 0.26
Compound (SMILES): CC(C)c1c(COC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)n(C)n(-c2ccccc2)c1=O
InChIKey: XLZZHELXKHSPBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of purified ovine COX1 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in presence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.58, ALogP 5.38, HBA 6, HBD 0, PSA 70.3, QED 0.25
Compound (SMILES): c1ccc2cc(CN(C3CCCCC3)C3CNC3)ccc2c1
InChIKey: LGYZPSJSJNXHOE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.44, ALogP 3.95, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cl.c1ccc(N(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: YYZODXXLBSUZSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 288.39, ALogP 3.82, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Cc1ccc(N(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: OFHFGOZYBFKXKO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.42, ALogP 4.13, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Clc1ccc(CN(C2CC2)C2CNC2)cc1Cl
InChIKey: AMGZVHXDDMROJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 271.19, ALogP 2.93, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): c1ccc(N(Cc2ccc3ccccc3c2)CC2CNC2)cc1
InChIKey: ZIAIFHJOUYILEF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 302.42, ALogP 4.07, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Clc1ccc(CN(CC2CNC2)c2ccccc2)cc1
InChIKey: VDBBSSQCQRSAQG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 286.81, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Clc1ccc(CN(CC2CNC2)C2CCCC2)cc1Cl
InChIKey: FGVKRZJRXXZUHI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 313.27, ALogP 3.96, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Fc1ccc(CN(CC2CNC2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: UIEJRRVRKHMDOB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 270.35, ALogP 3.05, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Cc1cccc(CN(CC2CNC2)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: BSFXNCULKKRGGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 266.39, ALogP 3.22, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl.O=C(O)C(F)(F)F
InChIKey: AXOLLJKPTOLJBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 321.25, ALogP 4.22, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)CC1CNC1.Cl
InChIKey: GOHLFHFVKPDRNY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 287.23, ALogP 3.42, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1ccc(CN(C2CCCCC2)C2CNC2)cc1
InChIKey: HGXZDFUNUJFDRQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 278.83, ALogP 3.45, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): c1ccc(CN(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: DLJBWQLXARVMNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 302.42, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): Fc1ccccc1N(Cc1ccc(Cl)cc1)C1CNC1
InChIKey: NSLNAFLIDKTSFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 290.77, ALogP 3.46, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Clc1cccc(N(Cc2ccc3ccccc3c2)C2CNC2)c1
InChIKey: ZEIUBTWYEVLKJP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 322.84, ALogP 4.47, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Clc1ccccc1CN(CC1CNC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZRNXFPVASWCYKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 286.81, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BNEJMYFGXBQLFU-CIJOKURBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1027.24
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BNEJMYFGXBQLFU-DGLGNKQCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Agonist activity at rat kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 205.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1027.24