lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: WSLJHPIECPXNSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NCc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: DDEHKSKCGIBOPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3.49, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: UTYBUUVNQWMPHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@@H]1O
InChIKey: LZHCSJBKBARIFQ-NILUWUTCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor expressed in mouse brain membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)NC1=C(C(=O)O)CCC1
InChIKey: JIRAUVHYTNPNIG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 368.39, ALogP 2.72, HBA 5, HBD 3, PSA 112.66, QED 0.75
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIKey: IFIUFCJFLGCQPH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.27, ALogP 1.15, HBA 4, HBD 0, PSA 80.52, QED 0.59
Compound (SMILES): Fc1cc(F)c(F)c(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: HJLIOQAZIYHNGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.25, ALogP 1.89, HBA 4, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NJKDMEJQXHMOJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.57, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(OCC(C)C)C(=O)O)c2sccc12
InChIKey: KQXDPYDFFKAXBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.6, ALogP 6.15, HBA 6, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CCCCCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: WPDWUPQOYHNKGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.65, ALogP 7.08, HBA 6, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): COc1ccccc1-c1nc(CCOc2ccc(CC(OC)C(=O)O)c3sccc23)c(C)o1
InChIKey: FTOIHKCLBGVEEC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 467.54, ALogP 5.14, HBA 7, HBD 1, PSA 91.02, QED 0.35
Compound (SMILES): CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: FJMQJSUOOGOWBD-UHFFFAOYSA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: ADGRF1
Measurement: EC50 = 2041.85 nM (pChEMBL 5.690000057220459)
Descriptors: MW 452.29, ALogP 5.34, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: LBWQSAZEYIZZCE-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Displacement of [125I]Tyr0-sauvagine from CRF2beta receptor expressed in pig choroid plexus membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 3.33, HBA 7, HBD 1, PSA 77.23, QED 0.77
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: HPYPAVJBAFUABQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 431.49, ALogP 5.07, HBA 5, HBD 1, PSA 81.79, QED 0.4
Compound (SMILES): CCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: DVIBSRAWYQNSOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.54, ALogP 5.85, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3C)oc2C)c2ccccc12)C(=O)O
InChIKey: MFISYCAZXGRLHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 445.52, ALogP 5.38, HBA 5, HBD 1, PSA 81.79, QED 0.37
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: MUVPBAIVOHJDOC-VBKFSLOCSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 278.31, ALogP 3.65, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1Cl
InChIKey: KEZXIYKJTYTGOO-RAXLEYEMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F
InChIKey: LDZRXBOVXHDXDV-RAXLEYEMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.75, ALogP 5.32, HBA 3, HBD 2, PSA 73.12, QED 0.43
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)/C(C#N)=C(/C)O)c(Cl)c1
InChIKey: YUDQXOMZBLEWBH-KAMYIIQDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.78, ALogP 4.31, HBA 4, HBD 2, PSA 82.35, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: BLSUWVUDRWYROL-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 505.51, ALogP 6.15, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(C)C)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: RZOXULQOOIZTDM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.6, ALogP 6.25, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1Cl
InChIKey: YIJLJNBLLLRYCB-XFXZXTDPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.65, ALogP 5.61, HBA 3, HBD 2, PSA 73.12, QED 0.41
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2c(Cl)cccc2Cl)cc1Cl
InChIKey: HOIOTDLQQYPHST-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.65, ALogP 5.61, HBA 3, HBD 2, PSA 73.12, QED 0.41
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1Cl
InChIKey: OOHJXQQZKLNWCR-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1C(F)(F)F
InChIKey: SPUOKJFWPHIIQH-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 380.75, ALogP 5.32, HBA 3, HBD 2, PSA 73.12, QED 0.43
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: OGTPHDYRZSEDNM-GFCCVEGCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic Alpha-1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 3.94, HBA 7, HBD 1, PSA 73.57, QED 0.71
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cc(C)c(OC)cc3C)c(C)nn12
InChIKey: RPKIJOOZVCXURK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic Alpha-1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 3.13, HBA 8, HBD 0, PSA 74.01, QED 0.53
Compound (SMILES): O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: JCJAEEODSKNKTC-MQMHXKEQSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 327.43, ALogP 3.24, HBA 5, HBD 3, PSA 86.72, QED 0.8
Compound (SMILES): COc1cc(OC)cc(-c2nc(CCOc3ccc(C[C@H](OC)C(=O)O)c4sccc34)c(C)o2)c1
InChIKey: WAEQTAKZLFYNLE-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.57, ALogP 5.15, HBA 8, HBD 1, PSA 100.25, QED 0.3
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CCCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NJKDMEJQXHMOJP-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.57, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)c2sccc12
InChIKey: WBFFVLPWAJTXLI-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.51, ALogP 6.06, HBA 6, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1
InChIKey: UOYMVBOSULBDAI-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1
InChIKey: LPTUTTULCBOUPL-PTNGSMBKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 312.76, ALogP 4.3, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1Cl
InChIKey: OVZOHAXVUVNPQF-KAMYIIQDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 312.76, ALogP 4.3, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIKey: MHRACNFYWWSGFM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic Alpha-1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.88, ALogP 4.81, HBA 6, HBD 1, PSA 64.34, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: QJWFWOUODUTVCE-LURJTMIESA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX using GBBF as substrate in presence of 2OG and Fe2+ using TBS-protected fluorescein probe by fluoride release assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.69, ALogP 1.8, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: QJWFWOUODUTVCE-ZCFIWIBFSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX using GBBF as substrate after 10 mins in presence of 2OG and Fe2+ using TBS-protected fluorescein probe by fluoride release assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.69, ALogP 1.8, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: PRDUTBIGRDZMPE-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.54, ALogP 6.54, HBA 6, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](OCC2CC2)C(=O)O)c2sccc12
InChIKey: QMAGLDMHKDLLOM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 477.58, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NXMDZTVQMITUKX-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 527.64, ALogP 7.19, HBA 6, HBD 1, PSA 81.79, QED 0.2
Compound (SMILES): Cc1oc(-c2ccc(C(C)C)cc2)nc1CCOc1ccc(C[C@H](OCC2CC2)C(=O)O)c2sccc12
InChIKey: QATKKZLWBQDTPI-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.66, ALogP 7.03, HBA 6, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Cc1c(O[C@@H](C)c2cccc(F)c2)cccc1C1CCNCC1
InChIKey: VLFJECXUHXIQBJ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.42, ALogP 4.74, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: ONHGGZJYRMVQKP-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 81.79, QED 0.35
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccccc12)C(=O)O
InChIKey: NZVGUNNFYQRWCJ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 513.51, ALogP 6.48, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)c2ccccc12
InChIKey: MMTVCYJDBFLUQP-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 575.58, ALogP 7.67, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): Cn1cc(S(=O)(=O)[C@H]2CC[C@](CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIKey: SLAWODYHZHIDLN-NBEIKUQISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in human JAR cells after 3 hrs by scintillation counting
Measurement: IC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 485.44, ALogP 4.05, HBA 6, HBD 1, PSA 93.95, QED 0.64
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): O=C(O)C(=O)Cc1c[nH]c2ccccc12
InChIKey: RSTKLPZEZYGQPY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 203.2, ALogP 1.36, HBA 2, HBD 2, PSA 70.16, QED 0.74
Compound (SMILES): CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: HPYPAVJBAFUABQ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 431.49, ALogP 5.07, HBA 5, HBD 1, PSA 81.79, QED 0.4
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
InChIKey: CLQWOCHQHSSRFZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
InChIKey: VPJCAJLVMQCQIC-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: WSDDLOFMSFDUOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 26220 nM (pChEMBL 4.579999923706055)
Descriptors: MW 494.55, ALogP 1.93, HBA 7, HBD 3, PSA 182.33, QED 0.33
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: XWIOCCJHKJBFSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 501.99, ALogP 2.82, HBA 5, HBD 3, PSA 139.19, QED 0.48
Compound (SMILES): NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KMQXREKGCPOVGN-ZDUSSCGKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: PQASUWRZUBDZDW-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NC[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: VEQOEEQRVZZGQZ-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: RZPFPVJFFHHVJK-FQKPHLNHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.48, ALogP -3.37, HBA 12, HBD 5, PSA 215.16, QED 0.28
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2n1
InChIKey: FPAYIMLIUXRMMC-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 by biochemical assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.52, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1
InChIKey: HRKVSQNBSGFSQY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.43, ALogP 4.64, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2c1
InChIKey: FAIFAFUXFFWVNQ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.54, ALogP 3, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1OC
InChIKey: QNSVIKWLSFHHDS-SOFGYWHQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: FCWIXGWALZNKAB-PNIWUYDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.48, ALogP 1.1, HBA 5, HBD 3, PSA 96.02, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)cc1)NO
InChIKey: ATRIOAVZXXVRHX-UDVGQSQZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 386.28, ALogP 3.45, HBA 4, HBD 2, PSA 70.92, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1)NO
InChIKey: IWWFFHDXUHSRDM-PFMZDYLOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 341.32, ALogP 2.66, HBA 6, HBD 2, PSA 114.06, QED 0.26
Compound (SMILES): COC(=O)c1ccc(CO/N=C/c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: IHHUORPGTIDVFD-JOESBUEISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.36, ALogP 2.54, HBA 6, HBD 2, PSA 97.22, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCCN2CCOCC2)cc1)NO
InChIKey: KKMCPDKFGBXVNL-WDGODYKHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 319.36, ALogP 0.89, HBA 6, HBD 2, PSA 83.39, QED 0.26
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@@H](O)C3
InChIKey: NWIALXFYKPFWTR-PVFUSPOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.[I-]
InChIKey: ASEVPQXQYZYISK-AWWHIPSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 385.48, ALogP 1.4, HBA 4, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cl.NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: LRMKVAABEFFIDK-GPCMIKKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in CHO cells assessed as inhibition of U50488-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.45, ALogP 1.25, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CSc2ccccn2)c1
InChIKey: YPCLWBRDGHYSAZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.33, ALogP 5.16, HBA 5, HBD 1, PSA 77.57, QED 0.19
Compound (SMILES): S=C([S-])[S-].[Na+].[Na+]
InChIKey: USAIOOFEIMNEDN-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 110.23, ALogP 1.13, HBA 1, HBD 2, PSA 0, QED 0.35
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3
InChIKey: NWIALXFYKPFWTR-VYOKXSSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[I-]
InChIKey: VYZRRRRJXDLIFG-KNLJMPJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): Cl.O=C(/C=C/c1ccc(-c2cc(CN3CCOCC3)on2)cc1)NO
InChIKey: NIBBVANAWUQEHK-ZIKNSQGESA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 329.36, ALogP 1.69, HBA 6, HBD 2, PSA 87.83, QED 0.49
Compound (SMILES): COc1cc(C)cc2oc(=O)c(Cc3ccccc3)cc12
InChIKey: AOPKGUPAQXHRKK-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QVJYGMLAIWRCFT-IHDYSDQQSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of AcK1 (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
InChIKey: XMMYBZHHAZNWDZ-TYCQWZJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 356.47, ALogP 2.07, HBA 4, HBD 3, PSA 86.79, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1CCC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BCCCNPNAGFNEMJ-VAKZPMALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 354.45, ALogP 1.74, HBA 4, HBD 2, PSA 75.79, QED 0.87
Compound (SMILES): Oc1ccc2c3c1O[C@H]1CCC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XBPQMXFKKJADMC-WOUAJJJCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in CHO cells assessed as inhibition of U50488-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.42, ALogP 2.35, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIKey: KIBALXBELNWKRK-IYOUNJFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 314.38, ALogP 1.36, HBA 4, HBD 2, PSA 83.63, QED 0.82
Compound (SMILES): CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIKey: BSIMUCFMGOYWKP-GWLLULGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 312.37, ALogP 1.02, HBA 4, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): CCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: RZFPSYUVZCCIFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2B receptor
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 315.44, ALogP 3.66, HBA 5, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): CCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: CZPMNOSNQHHGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin form human recombinant 5HT2A receptor
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 343.5, ALogP 4.44, HBA 5, HBD 0, PSA 29.77, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: XUNAVIWFCXQWCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: OJCPTZMTRMJDRI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): c1ccc2cc(CO[C@H]3CCNC3)ccc2c1
InChIKey: IQZVBBALTJFFCB-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.31, ALogP 2.72, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): c1ccc2cc(CO[C@@H]3CCNC3)ccc2c1
InChIKey: IQZVBBALTJFFCB-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 227.31, ALogP 2.72, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): N#Cc1ccc2cc(CO[C@H]3CCNC3)ccc2c1
InChIKey: KZMOSMDAUNHNBH-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.32, ALogP 2.59, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): Fc1ccc2cc(CO[C@@H]3CCNC3)ccc2c1
InChIKey: LMGLVWVNPWWAAK-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 245.3, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCCCN(C1CCNCC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: BGQYUSCFJWWBHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.5, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: SYDFANRJNFCVKV-GDKKVTFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human delta opioid receptor expressed in CHO cells assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 443.55, ALogP 2.78, HBA 4, HBD 4, PSA 102.58, QED 0.5
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GXKIGKDMKQQKJN-GYHUNEDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human delta opioid receptor expressed in CHO cells assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 441.53, ALogP 2.97, HBA 4, HBD 3, PSA 91.58, QED 0.58
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(Cl)c1
InChIKey: XQWKNLJIWOTOKT-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of human recombinant CXCR3
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.51, ALogP 4.7, HBA 5, HBD 1, PSA 51.71, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c2cc(Cc3ccccc3)c(=O)oc12
InChIKey: PFSLDHWSUPFZPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 4.82, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): Cc1cc2c(C(C)C)ccc(C)c2oc1=O
InChIKey: FWQVSIMNEDPTRV-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 3.53, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CCCCN([C@H]1CCNC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: HLQQIEZMTRFYMO-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 332.47, ALogP 2.99, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CN(Cc1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: MLXZSGRSLJXYNT-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 240.35, ALogP 2.63, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5)CC3)cccc2n1
InChIKey: DSRZHYGLARQICV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): CCOP(=O)(CNCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCC
InChIKey: SDFJPCASBWGULI-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.54, ALogP 5.56, HBA 7, HBD 3, PSA 102.68, QED 0.25
Compound (SMILES): c1ccc2cc(OCC3CCNC3)ccc2c1
InChIKey: FXQBHPKGRGPIKE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 227.31, ALogP 2.83, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): c1ccc2cc(OCC3CCNCC3)ccc2c1
InChIKey: MUOXAGUZMVATIC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 241.33, ALogP 3.22, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)CC3)cccc2n1
InChIKey: DYMOFCTVBPZWIC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)OCC(=O)N5)CC3)cccc2n1
InChIKey: XQAYTEUNMDESNV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)OCC(=O)N5C)CC3)cccc2n1
InChIKey: FVOMJILQPSVRHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide human ERG expressed in CHO cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65